CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185930_s0 (100511)

Formula C₄₈H₇₈O₁₉

MW 959.13

InChIKey JDYBTMHCHWARHS-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 -828.06144

PM7_Total_Energy_ev -12558.92104

PM7_Electronic_Energy_ev -184244.18201

PM7_Dipole_Debye 6.27446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.321

PM7_LUMO_Energy_ev 0.982

PM7_COSMO_Area_square_ang 760.67

PM7_COSMO_Volue_cubic_ang 1165.01

PM7_Electron_Affinity_ev -0.982

PM7_Ionization_Energy_ev 9.321

PM7_Energy_Gap_ev 10.303

PM7_Global_Hardness_ev 5.1515

PM7_Global_Softness_ev 0.1941182179947588

PM7_Chemical_Potential_ev -4.1695

PM7_Electronigativity_ev 4.1695

PM7_Back_Donation_Energy_ev -1.287875

PM7_Electrophilicity_ev 1.687346428224789

OPENEYE_Name (1~{S},2~{S},3~{R},5~{S},6~{R},9~{S},10~{S},13~{R},14~{S},17~{S},19~{S})-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-enyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-17-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-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-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)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)O)O)O)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2O[C@]3(C)[C@@H](CC=C(C)C)OC(=O)[C@H]3[C@H]3[C@@]2(C)[C@@]2(C)CC[C@H]4[C@@]([C@H]2CC3)(C)CC[C@@H](C4(C)C)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

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

InChI_3D 1S/C48H78O19/c1-20(2)10-13-28-48(9)29(39(59)64-28)22-11-12-26-45(6)16-15-27(65-41-37(57)35(55)32(52)24(63-41)19-60-40-36(56)33(53)30(50)21(3)61-40)44(4,5)25(45)14-17-46(26,7)47(22,8)43(67-48)66-42-38(58)34(54)31(51)23(18-49)62-42/h10,21-38,40-43,49-58H,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:37,38,39,43,44,40,41,42,45,2,4,5,46,6,7,9,8,47,48,3,24,11,25,26,13,12,14,27,10,18,20,19,15,17,16,23,21,22,1,30,28,29,31,35,32,33,34,36,64,58,60,59,55,57,56,63,61,62,49,67,51,53,52,50,65,66,54/E:(1,2)(4,5)/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s4;;;s6;s7;s1;s4s10;s5;s6;s7;;;;s15;s16;s17;s16;s17;s15;s18;s20;s19;;s21;s22;s23;;s9s12s13;s8s12;s11s31s33;s13s14;s10s27;s3;s3;s24;s32;s33;s34;s35;s35;s36;s2s27;s25;s26;d1;s1s27;s24s30;s26s28;s25s29;s31s36;s15;s16;s17;s18;s19;s20;s21;s22;s23;s47;s14s28;s29s31;s30s48;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:9.5901,2.4094,0;12.7238,2.2246,0;12.7257,1.2246,0;7.6482,3.3838,0;6.7812,3.8821,0;6.7753,6.882,0;4.1802,5.3769,0;7.6423,6.3837,0;5.0472,4.8786,0;9.3803,3.3872,0;8.5132,3.8855,0;6.7792,4.8821,0;5.9103,6.3803,0;4.1782,6.3769,0;;.5776,5.4356,0;11.5295,8.4227,0;-.8675,.4975,0;.9151,4.4942,0;10.6658,8.9269,0;1.2197,6.2023,0;11.5304,7.4227,0;.8675,.4975,0;-.8675,1.5027,0;9.7943,8.426,0;1.9046,4.3177,0;10.9898,3.2212,0;2.2093,6.0258,0;10.6589,6.9218,0;.8675,1.5027,0;9.3763,5.3872,0;5.9122,5.3803,0;7.6443,5.3838,0;8.5113,4.8855,0;5.0432,6.8786,0;10.2453,3.8889,0;11.8607,.7229,0;13.5927,.7263,0;-1.4725,3.1448,0;6.7773,5.882,0;7.6462,4.3838,0;9.3783,4.3872,0;5.6845,7.6459,0;3.9157,8.217,0;11.8426,4.6038,0;11.8568,2.7229,0;8.8085,8.2582,0;1.5589,3.3794,0;8.9224,1.665,0;10.5848,2.3069,0;0,2.0104,0;2.5568,5.0826,0;9.7864,7.4209,0;10.2433,4.8889,0;1.1236,-1.3417,0;-.5459,6.7773,0;13.2526,8.1171,0;-1.4629,-1.1481,0;-.0704,4.3244,0;11.7959,10.2631,0;1.8199,7.8461,0;11.8715,6.4826,0;2.5912,.7997,0;7.8227,8.0904,0;3.1937,6.2014,0;10.0176,6.1545,0;1.2132,2.441,0;13.1563,2.4755,0;7.3276,3.0001,0;7.9704,3.0014,0;6.2886,3.9679,0;6.6111,3.4119,0;7.0959,7.2657,0;6.4531,7.2644,0;3.6876,5.4628,0;4.0101,4.9068,0;8.1349,6.2979,0;7.8124,6.8539,0;4.7265,4.495,0;5.3693,4.4963,0;9.8374,3.1847,0;8.5142,3.3855,0;6.3467,4.6312,0;5.4777,6.1295,0;4.0063,6.8464,0;-.321,-.3833,0;.1439,5.1869,0;11.7018,8.892,0;-1.36,.5838,0;.9136,3.9942,0;10.3456,9.3109,0;.7867,6.4523,0;12.0228,7.5095,0;1.0376,.0273,0;-1.3597,1.4149,0;9.6252,8.8965,0;2.3362,4.0652,0;11.2828,3.6263,0;2.2093,6.5258,0;10.9803,6.5388,0;1.3597,1.4149,0;9.0542,5.7695,0;11.6098,1.1554,0;12.1115,.2904,0;11.4282,.4721,0;13.3436,.2928,0;13.8419,1.1598,0;14.0262,.4772,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;7.0281,5.4495,0;6.5264,6.3146,0;7.2098,6.1329,0;7.1462,4.3828,0;8.1462,4.3847,0;7.6472,3.8838,0;9.6274,4.8207,0;9.1291,3.9537,0;9.8118,4.138,0;5.3009,7.9666,0;6.0682,7.3253,0;6.0052,8.0296,0;4.2981,8.5391,0;3.5333,7.8949,0;3.5936,8.5994,0;11.6383,5.0602,0;12.0469,4.1474,0;12.299,4.8081,0;11.6076,2.2894,0;12.1059,3.1564,0;8.7246,8.7511,0;8.8924,7.7653,0;1.0898,3.5522,0;2.0281,3.2065,0;.9521,-1.8113,0;-1.0384,6.691,0;13.5743,8.4998,0;-1.9551,-1.2359,0;-.2433,3.8552,0;11.6268,10.7336,0;1.4989,8.2295,0;12.3638,6.3953,0;2.9122,.4164,0;7.5036,8.4753,0;

Duplicates ChEBI185930_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185930_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185930_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185930_s0.sdf

Formula	C₄₈H₇₈O₁₉
MW	959.13
InChIKey	JDYBTMHCHWARHS-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	-828.06144
PM7_Total_Energy_ev	-12558.92104
PM7_Electronic_Energy_ev	-184244.18201
PM7_Dipole_Debye	6.27446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.321
PM7_LUMO_Energy_ev	0.982
PM7_COSMO_Area_square_ang	760.67
PM7_COSMO_Volue_cubic_ang	1165.01
PM7_Electron_Affinity_ev	-0.982
PM7_Ionization_Energy_ev	9.321
PM7_Energy_Gap_ev	10.303
PM7_Global_Hardness_ev	5.1515
PM7_Global_Softness_ev	0.1941182179947588
PM7_Chemical_Potential_ev	-4.1695
PM7_Electronigativity_ev	4.1695
PM7_Back_Donation_Energy_ev	-1.287875
PM7_Electrophilicity_ev	1.687346428224789
OPENEYE_Name	(1~{S},2~{S},3~{R},5~{S},6~{R},9~{S},10~{S},13~{R},14~{S},17~{S},19~{S})-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-enyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-17-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-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-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)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)O)O)O)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2O[C@]3(C)[C@@H](CC=C(C)C)OC(=O)[C@H]3[C@H]3[C@@]2(C)[C@@]2(C)CC[C@H]4[C@@]([C@H]2CC3)(C)CC[C@@H](C4(C)C)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C48H78O19/c1-20(2)10-13-28-48(9)29(39(59)64-28)22-11-12-26-45(6)16-15-27(65-41-37(57)35(55)32(52)24(63-41)19-60-40-36(56)33(53)30(50)21(3)61-40)44(4,5)25(45)14-17-46(26,7)47(22,8)43(67-48)66-42-38(58)34(54)31(51)23(18-49)62-42/h10,21-38,40-43,49-58H,11-19H2,1-9H3
InChI_3D	1S/C48H78O19/c1-20(2)10-13-28-48(9)29(39(59)64-28)22-11-12-26-45(6)16-15-27(65-41-37(57)35(55)32(52)24(63-41)19-60-40-36(56)33(53)30(50)21(3)61-40)44(4,5)25(45)14-17-46(26,7)47(22,8)43(67-48)66-42-38(58)34(54)31(51)23(18-49)62-42/h10,21-38,40-43,49-58H,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:37,38,39,43,44,40,41,42,45,2,4,5,46,6,7,9,8,47,48,3,24,11,25,26,13,12,14,27,10,18,20,19,15,17,16,23,21,22,1,30,28,29,31,35,32,33,34,36,64,58,60,59,55,57,56,63,61,62,49,67,51,53,52,50,65,66,54/E:(1,2)(4,5)/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s4;;;s6;s7;s1;s4s10;s5;s6;s7;;;;s15;s16;s17;s16;s17;s15;s18;s20;s19;;s21;s22;s23;;s9s12s13;s8s12;s11s31s33;s13s14;s10s27;s3;s3;s24;s32;s33;s34;s35;s35;s36;s2s27;s25;s26;d1;s1s27;s24s30;s26s28;s25s29;s31s36;s15;s16;s17;s18;s19;s20;s21;s22;s23;s47;s14s28;s29s31;s30s48;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:9.5901,2.4094,0;12.7238,2.2246,0;12.7257,1.2246,0;7.6482,3.3838,0;6.7812,3.8821,0;6.7753,6.882,0;4.1802,5.3769,0;7.6423,6.3837,0;5.0472,4.8786,0;9.3803,3.3872,0;8.5132,3.8855,0;6.7792,4.8821,0;5.9103,6.3803,0;4.1782,6.3769,0;;.5776,5.4356,0;11.5295,8.4227,0;-.8675,.4975,0;.9151,4.4942,0;10.6658,8.9269,0;1.2197,6.2023,0;11.5304,7.4227,0;.8675,.4975,0;-.8675,1.5027,0;9.7943,8.426,0;1.9046,4.3177,0;10.9898,3.2212,0;2.2093,6.0258,0;10.6589,6.9218,0;.8675,1.5027,0;9.3763,5.3872,0;5.9122,5.3803,0;7.6443,5.3838,0;8.5113,4.8855,0;5.0432,6.8786,0;10.2453,3.8889,0;11.8607,.7229,0;13.5927,.7263,0;-1.4725,3.1448,0;6.7773,5.882,0;7.6462,4.3838,0;9.3783,4.3872,0;5.6845,7.6459,0;3.9157,8.217,0;11.8426,4.6038,0;11.8568,2.7229,0;8.8085,8.2582,0;1.5589,3.3794,0;8.9224,1.665,0;10.5848,2.3069,0;0,2.0104,0;2.5568,5.0826,0;9.7864,7.4209,0;10.2433,4.8889,0;1.1236,-1.3417,0;-.5459,6.7773,0;13.2526,8.1171,0;-1.4629,-1.1481,0;-.0704,4.3244,0;11.7959,10.2631,0;1.8199,7.8461,0;11.8715,6.4826,0;2.5912,.7997,0;7.8227,8.0904,0;3.1937,6.2014,0;10.0176,6.1545,0;1.2132,2.441,0;13.1563,2.4755,0;7.3276,3.0001,0;7.9704,3.0014,0;6.2886,3.9679,0;6.6111,3.4119,0;7.0959,7.2657,0;6.4531,7.2644,0;3.6876,5.4628,0;4.0101,4.9068,0;8.1349,6.2979,0;7.8124,6.8539,0;4.7265,4.495,0;5.3693,4.4963,0;9.8374,3.1847,0;8.5142,3.3855,0;6.3467,4.6312,0;5.4777,6.1295,0;4.0063,6.8464,0;-.321,-.3833,0;.1439,5.1869,0;11.7018,8.892,0;-1.36,.5838,0;.9136,3.9942,0;10.3456,9.3109,0;.7867,6.4523,0;12.0228,7.5095,0;1.0376,.0273,0;-1.3597,1.4149,0;9.6252,8.8965,0;2.3362,4.0652,0;11.2828,3.6263,0;2.2093,6.5258,0;10.9803,6.5388,0;1.3597,1.4149,0;9.0542,5.7695,0;11.6098,1.1554,0;12.1115,.2904,0;11.4282,.4721,0;13.3436,.2928,0;13.8419,1.1598,0;14.0262,.4772,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;7.0281,5.4495,0;6.5264,6.3146,0;7.2098,6.1329,0;7.1462,4.3828,0;8.1462,4.3847,0;7.6472,3.8838,0;9.6274,4.8207,0;9.1291,3.9537,0;9.8118,4.138,0;5.3009,7.9666,0;6.0682,7.3253,0;6.0052,8.0296,0;4.2981,8.5391,0;3.5333,7.8949,0;3.5936,8.5994,0;11.6383,5.0602,0;12.0469,4.1474,0;12.299,4.8081,0;11.6076,2.2894,0;12.1059,3.1564,0;8.7246,8.7511,0;8.8924,7.7653,0;1.0898,3.5522,0;2.0281,3.2065,0;.9521,-1.8113,0;-1.0384,6.691,0;13.5743,8.4998,0;-1.9551,-1.2359,0;-.2433,3.8552,0;11.6268,10.7336,0;1.4989,8.2295,0;12.3638,6.3953,0;2.9122,.4164,0;7.5036,8.4753,0;
Duplicates	ChEBI185930_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185930_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185930_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185930_s0.sdf