CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185886_s0 (100471)

Formula C₄₈H₇₈O₁₉

MW 959.13

InChIKey NJXHMMCRCDCKNH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 145

Number_Heavy_Atoms 67

Number_Rings 8

Number_Bonds 152

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 26

ONatoms 19

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP 1.88

logP 0.1278

PSA 293.21

MR 234.96

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -841.05912

PM7_Total_Energy_ev -12559.33

PM7_Electronic_Energy_ev -189559.84725

PM7_Dipole_Debye 6.59909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.361

PM7_LUMO_Energy_ev 0.793

PM7_COSMO_Area_square_ang 744.19

PM7_COSMO_Volue_cubic_ang 1178.05

PM7_Electron_Affinity_ev -0.793

PM7_Ionization_Energy_ev 9.361

PM7_Energy_Gap_ev 10.154

PM7_Global_Hardness_ev 5.077

PM7_Global_Softness_ev 0.19696671262556628

PM7_Chemical_Potential_ev -4.284

PM7_Electronigativity_ev 4.284

PM7_Back_Donation_Energy_ev -1.26925

PM7_Electrophilicity_ev 1.8074311601339375

OPENEYE_Name (1~{S},2~{S},3~{S},5~{S},6~{R},9~{S},10~{S},13~{R},14~{S},17~{S},19~{S})-17-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-3-hydroxy-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-enyl)-4,7-dioxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-8-one

SMILES C1(=O)C2C3CCC4C5(CCC(C(C5CCC4(C3(C(OC2(C(O1)CC=C(C)C)C)O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)C)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@]2([C@@H]3CC[C@@H]3[C@]2(C)[C@@H](O)O[C@]2([C@H]3C(=O)O[C@@H]2CC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C48H78O19/c1-20(2)10-13-28-48(9)29(39(58)64-28)22-11-12-26-45(6)16-15-27(44(4,5)25(45)14-17-46(26,7)47(22,8)43(59)67-48)65-42-38(66-41-37(57)34(54)31(51)23(18-49)62-41)35(55)32(52)24(63-42)19-60-40-36(56)33(53)30(50)21(3)61-40/h10,21-38,40-43,49-57,59H,11-19H2,1-9H3

InChI_3D 1S/C48H78O19/c1-20(2)10-13-28-48(9)29(39(58)64-28)22-11-12-26-45(6)16-15-27(44(4,5)25(45)14-17-46(26,7)47(22,8)43(59)67-48)65-42-38(66-41-37(57)34(54)31(51)23(18-49)62-41)35(55)32(52)24(63-42)19-60-40-36(56)33(53)30(50)21(3)61-40/h10,21-38,40-43,49-57,59H,11-19H2,1-9H3/t21-,22-,23+,24+,25+,26+,27-,28+,29+,30-,31+,32+,33+,34-,35-,36+,37+,38+,40+,41-,42-,43-,45+,46-,47+,48+/m0/s1

AuxInfo 1/0/N:37,38,39,43,44,40,41,42,45,2,4,5,46,6,7,9,8,47,48,3,24,11,25,26,13,12,14,27,10,18,19,20,15,16,17,22,21,23,1,29,28,30,31,35,32,33,34,36,64,58,59,60,55,56,57,62,61,49,63,67,51,52,53,50,65,66,54/E:(1,2)(4,5)/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s4;;;s6;s7;s1;s4s10;s5;s6;s7;;;;s15;s16;s17;s16;s15;s17;s18;s19;s20;;s21;s22;s23;;s9s12s13;s8s12;s11s31s33;s13s14;s10s27;s3;s3;s24;s32;s33;s34;s35;s35;s36;s2s27;s25;s26;d1;s1s27;s24s29;s25s28;s26s30;s31s36;s15;s16;s17;s18;s19;s20;s21;s22;s31;s47;s14s30;s23s28;s29s48;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;/rC:-4.8672,11.2997,0;-8.6228,10.5747,0;-9.273,9.815,0;-2.7123,11.0229,0;-1.7292,10.8395,0;-.7309,8.0105,0;1.2199,10.2896,0;-1.714,8.1938,0;.2369,10.4729,0;-4.3456,10.4465,0;-3.3626,10.2632,0;-1.3965,9.8965,0;-.0806,8.7702,0;1.5527,9.3465,0;;5.9973,10.7927,0;4.1583,5.7149,0;-.8675,.4975,0;6.8633,10.2927,0;3.2908,5.2175,0;5.1283,10.2977,0;.8675,.4975,0;4.1671,6.7149,0;-.8675,1.5027,0;6.8604,9.2875,0;2.4232,5.7252,0;-5.9194,10.0705,0;5.1254,9.2925,0;.8675,1.5027,0;3.2996,7.2226,0;-3.6801,8.5605,0;-.4134,9.7132,0;-2.0467,9.1368,0;-3.0298,9.3202,0;.9024,8.5869,0;-4.9959,9.6868,0;-10.2561,9.9983,0;-8.9403,8.872,0;-1.4725,3.1448,0;.5697,9.5299,0;-1.0637,8.9535,0;-4.0128,9.5035,0;.2877,6.9484,0;1.7635,8.0784,0;-6.2666,8.4836,0;-7.6397,10.3913,0;7.4606,7.6436,0;1.8182,4.0831,0;-4.4835,12.2232,0;-5.8398,11.0673,0;0,2.0104,0;5.9914,8.7823,0;2.4232,6.7304,0;-4.6631,8.7438,0;1.1236,-1.3417,0;4.8777,12.1376,0;5.8838,6.007,0;-1.4629,-1.1481,0;7.4635,11.9365,0;4.4103,3.8725,0;4.1429,10.1279,0;2.5912,.7997,0;-4.0313,7.6242,0;7.8035,6.7042,0;2.6643,7.995,0;4.7769,8.3552,0;1.4725,3.1448,0;-8.7891,11.0462,0;-2.5366,11.491,0;-3.1428,11.2771,0;-1.236,10.9215,0;-1.7243,11.3395,0;-.9066,7.5424,0;-.3004,7.7563,0;1.7132,10.3715,0;1.2249,10.7895,0;-2.2072,8.1118,0;-1.7189,7.6938,0;.4125,10.941,0;-.1936,10.7271,0;-4.062,10.8582,0;-2.871,10.1715,0;-1.888,9.9882,0;-.247,9.2417,0;1.9882,9.5923,0;-.321,-.3833,0;6.3194,11.1751,0;4.327,5.2442,0;-1.36,.5838,0;7.3556,10.2049,0;2.9675,4.8361,0;4.9596,10.7684,0;1.0376,.0273,0;4.6588,6.6242,0;-1.3597,1.4149,0;7.3529,9.3738,0;1.931,5.813,0;-6.0619,9.5913,0;4.6334,9.3818,0;1.3597,1.4149,0;3.624,7.6031,0;-3.2496,8.3062,0;-10.1644,10.4898,0;-10.3478,9.5068,0;-10.7476,10.09,0;-9.4118,8.7056,0;-8.4688,9.0383,0;-8.7739,8.4005,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;.478,9.0383,0;.6613,10.0214,0;1.0612,9.4382,0;-1.1554,8.462,0;-.972,9.445,0;-.5722,8.8618,0;-3.9212,9.995,0;-4.1045,9.012,0;-4.5044,9.5951,0;-.1804,7.124,0;.7559,6.7727,0;.1121,6.4802,0;1.5092,7.6478,0;2.0177,8.5089,0;2.194,7.8241,0;-6.6104,8.8467,0;-5.9229,8.1205,0;-6.6297,8.1398,0;-7.7314,9.8998,0;-7.548,10.8829,0;7.9302,7.8151,0;6.9909,7.4721,0;2.2874,3.9103,0;1.349,4.256,0;.9521,-1.8113,0;5.0505,12.6068,0;6.2025,5.6217,0;-1.9551,-1.2359,0;7.956,12.0228,0;4.2374,3.4033,0;3.823,10.5122,0;2.9122,.4164,0;-4.5246,7.5422,0;8.296,6.6179,0;

Duplicates ChEBI185886_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185886_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185886_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185886_s0.sdf

Formula	C₄₈H₇₈O₁₉
MW	959.13
InChIKey	NJXHMMCRCDCKNH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	145
Number_Heavy_Atoms	67
Number_Rings	8
Number_Bonds	152
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	26
ONatoms	19
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	1.88
logP	0.1278
PSA	293.21
MR	234.96
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-841.05912
PM7_Total_Energy_ev	-12559.33
PM7_Electronic_Energy_ev	-189559.84725
PM7_Dipole_Debye	6.59909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.361
PM7_LUMO_Energy_ev	0.793
PM7_COSMO_Area_square_ang	744.19
PM7_COSMO_Volue_cubic_ang	1178.05
PM7_Electron_Affinity_ev	-0.793
PM7_Ionization_Energy_ev	9.361
PM7_Energy_Gap_ev	10.154
PM7_Global_Hardness_ev	5.077
PM7_Global_Softness_ev	0.19696671262556628
PM7_Chemical_Potential_ev	-4.284
PM7_Electronigativity_ev	4.284
PM7_Back_Donation_Energy_ev	-1.26925
PM7_Electrophilicity_ev	1.8074311601339375
OPENEYE_Name	(1~{S},2~{S},3~{S},5~{S},6~{R},9~{S},10~{S},13~{R},14~{S},17~{S},19~{S})-17-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-3-hydroxy-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-enyl)-4,7-dioxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-8-one
SMILES	C1(=O)C2C3CCC4C5(CCC(C(C5CCC4(C3(C(OC2(C(O1)CC=C(C)C)C)O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)C)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@]2([C@@H]3CC[C@@H]3[C@]2(C)[C@@H](O)O[C@]2([C@H]3C(=O)O[C@@H]2CC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C48H78O19/c1-20(2)10-13-28-48(9)29(39(58)64-28)22-11-12-26-45(6)16-15-27(44(4,5)25(45)14-17-46(26,7)47(22,8)43(59)67-48)65-42-38(66-41-37(57)34(54)31(51)23(18-49)62-41)35(55)32(52)24(63-42)19-60-40-36(56)33(53)30(50)21(3)61-40/h10,21-38,40-43,49-57,59H,11-19H2,1-9H3
InChI_3D	1S/C48H78O19/c1-20(2)10-13-28-48(9)29(39(58)64-28)22-11-12-26-45(6)16-15-27(44(4,5)25(45)14-17-46(26,7)47(22,8)43(59)67-48)65-42-38(66-41-37(57)34(54)31(51)23(18-49)62-41)35(55)32(52)24(63-42)19-60-40-36(56)33(53)30(50)21(3)61-40/h10,21-38,40-43,49-57,59H,11-19H2,1-9H3/t21-,22-,23+,24+,25+,26+,27-,28+,29+,30-,31+,32+,33+,34-,35-,36+,37+,38+,40+,41-,42-,43-,45+,46-,47+,48+/m0/s1
AuxInfo	1/0/N:37,38,39,43,44,40,41,42,45,2,4,5,46,6,7,9,8,47,48,3,24,11,25,26,13,12,14,27,10,18,19,20,15,16,17,22,21,23,1,29,28,30,31,35,32,33,34,36,64,58,59,60,55,56,57,62,61,49,63,67,51,52,53,50,65,66,54/E:(1,2)(4,5)/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s4;;;s6;s7;s1;s4s10;s5;s6;s7;;;;s15;s16;s17;s16;s15;s17;s18;s19;s20;;s21;s22;s23;;s9s12s13;s8s12;s11s31s33;s13s14;s10s27;s3;s3;s24;s32;s33;s34;s35;s35;s36;s2s27;s25;s26;d1;s1s27;s24s29;s25s28;s26s30;s31s36;s15;s16;s17;s18;s19;s20;s21;s22;s31;s47;s14s30;s23s28;s29s48;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;/rC:-4.8672,11.2997,0;-8.6228,10.5747,0;-9.273,9.815,0;-2.7123,11.0229,0;-1.7292,10.8395,0;-.7309,8.0105,0;1.2199,10.2896,0;-1.714,8.1938,0;.2369,10.4729,0;-4.3456,10.4465,0;-3.3626,10.2632,0;-1.3965,9.8965,0;-.0806,8.7702,0;1.5527,9.3465,0;;5.9973,10.7927,0;4.1583,5.7149,0;-.8675,.4975,0;6.8633,10.2927,0;3.2908,5.2175,0;5.1283,10.2977,0;.8675,.4975,0;4.1671,6.7149,0;-.8675,1.5027,0;6.8604,9.2875,0;2.4232,5.7252,0;-5.9194,10.0705,0;5.1254,9.2925,0;.8675,1.5027,0;3.2996,7.2226,0;-3.6801,8.5605,0;-.4134,9.7132,0;-2.0467,9.1368,0;-3.0298,9.3202,0;.9024,8.5869,0;-4.9959,9.6868,0;-10.2561,9.9983,0;-8.9403,8.872,0;-1.4725,3.1448,0;.5697,9.5299,0;-1.0637,8.9535,0;-4.0128,9.5035,0;.2877,6.9484,0;1.7635,8.0784,0;-6.2666,8.4836,0;-7.6397,10.3913,0;7.4606,7.6436,0;1.8182,4.0831,0;-4.4835,12.2232,0;-5.8398,11.0673,0;0,2.0104,0;5.9914,8.7823,0;2.4232,6.7304,0;-4.6631,8.7438,0;1.1236,-1.3417,0;4.8777,12.1376,0;5.8838,6.007,0;-1.4629,-1.1481,0;7.4635,11.9365,0;4.4103,3.8725,0;4.1429,10.1279,0;2.5912,.7997,0;-4.0313,7.6242,0;7.8035,6.7042,0;2.6643,7.995,0;4.7769,8.3552,0;1.4725,3.1448,0;-8.7891,11.0462,0;-2.5366,11.491,0;-3.1428,11.2771,0;-1.236,10.9215,0;-1.7243,11.3395,0;-.9066,7.5424,0;-.3004,7.7563,0;1.7132,10.3715,0;1.2249,10.7895,0;-2.2072,8.1118,0;-1.7189,7.6938,0;.4125,10.941,0;-.1936,10.7271,0;-4.062,10.8582,0;-2.871,10.1715,0;-1.888,9.9882,0;-.247,9.2417,0;1.9882,9.5923,0;-.321,-.3833,0;6.3194,11.1751,0;4.327,5.2442,0;-1.36,.5838,0;7.3556,10.2049,0;2.9675,4.8361,0;4.9596,10.7684,0;1.0376,.0273,0;4.6588,6.6242,0;-1.3597,1.4149,0;7.3529,9.3738,0;1.931,5.813,0;-6.0619,9.5913,0;4.6334,9.3818,0;1.3597,1.4149,0;3.624,7.6031,0;-3.2496,8.3062,0;-10.1644,10.4898,0;-10.3478,9.5068,0;-10.7476,10.09,0;-9.4118,8.7056,0;-8.4688,9.0383,0;-8.7739,8.4005,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;.478,9.0383,0;.6613,10.0214,0;1.0612,9.4382,0;-1.1554,8.462,0;-.972,9.445,0;-.5722,8.8618,0;-3.9212,9.995,0;-4.1045,9.012,0;-4.5044,9.5951,0;-.1804,7.124,0;.7559,6.7727,0;.1121,6.4802,0;1.5092,7.6478,0;2.0177,8.5089,0;2.194,7.8241,0;-6.6104,8.8467,0;-5.9229,8.1205,0;-6.6297,8.1398,0;-7.7314,9.8998,0;-7.548,10.8829,0;7.9302,7.8151,0;6.9909,7.4721,0;2.2874,3.9103,0;1.349,4.256,0;.9521,-1.8113,0;5.0505,12.6068,0;6.2025,5.6217,0;-1.9551,-1.2359,0;7.956,12.0228,0;4.2374,3.4033,0;3.823,10.5122,0;2.9122,.4164,0;-4.5246,7.5422,0;8.296,6.6179,0;
Duplicates	ChEBI185886_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185886_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185886_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185886_s0.sdf