CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186086_s0 (100650)

Formula C₄₇H₇₂O₁₅

MW 877.08

InChIKey DGIMWLBARADZNP-JDVNFPLTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 134

Number_Heavy_Atoms 62

Number_Rings 8

Number_Bonds 141

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 15

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 5.21

logP 4.7741

PSA 209.13

MR 225.71

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -670.4034

PM7_Total_Energy_ev -11175.58718

PM7_Electronic_Energy_ev -144072.83358

PM7_Dipole_Debye 5.14126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.529

PM7_LUMO_Energy_ev 0.471

PM7_COSMO_Area_square_ang 809.12

PM7_COSMO_Volue_cubic_ang 1094.96

PM7_Electron_Affinity_ev -0.471

PM7_Ionization_Energy_ev 8.529

PM7_Energy_Gap_ev 9

PM7_Global_Hardness_ev 4.5

PM7_Global_Softness_ev 0.2222222222222222

PM7_Chemical_Potential_ev -4.029

PM7_Electronigativity_ev 4.029

PM7_Back_Donation_Energy_ev -1.125

PM7_Electrophilicity_ev 1.803649

OPENEYE_Name (2~{R})-2-[(2~{R},5~{R},9~{R})-2-[(~{S})-[(2~{R},5~{R})-5-[(1~{S},3~{R},5~{S})-1-[(2~{S},5~{R})-5-[(2~{R},3~{E},5~{E})-6-[(2~{R},3~{S},5~{S})-5-[(2~{R},3~{S},4~{R})-2,3-dihydroxy-4-methyl-tetrahydropyran-2-yl]-3-hydroxy-tetrahydrofuran-2-yl]-2,4-dimethyl-hexa-3,5-dienyl]-5-methyl-tetrahydrofuran-2-yl]-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-2-methyl-4-oxo-tetrahydrofuran-2-yl]-hydroxy-methyl]-1,10-dioxaspiro[4.5]decan-9-yl]propanoic acid

SMILES C1(=O)CC(OC1C2CC3(CCC(O2)(O3)C4CCC(O4)(C)CC(C=C(C=CC5C(CC(O5)C6(C(C(CCO6)C)O)O)O)C)C)C)(C)C(C7CCC8(O7)CCCC(O8)C(C(=O)O)C)O

Canonical_SMILES C[C@H](C[C@@]1(C)CC[C@H](O1)[C@@]12CC[C@](O2)(C[C@@H](O1)[C@H]1O[C@@](CC1=O)(C)[C@H]([C@H]1CC[C@]2(O1)CCC[C@@H](O2)[C@H](C(=O)O)C)O)C)/C=C(/C=C/[C@H]1O[C@@H](C[C@@H]1O)[C@]1(O)OCC[C@H]([C@@H]1O)C)C

InChI 1/C47H72O15/c1-26(10-11-33-30(48)22-37(56-33)47(54)39(50)28(3)14-20-55-47)21-27(2)23-42(5)16-13-36(60-42)46-19-18-43(6,62-46)25-35(59-46)38-31(49)24-44(7,61-38)40(51)34-12-17-45(58-34)15-8-9-32(57-45)29(4)41(52)53/h10-11,21,27-30,32-40,48,50-51,54H,8-9,12-20,22-25H2,1-7H3,(H,52,53)/f/h52H

InChI_3D 1S/C47H72O15/c1-26(10-11-33-30(48)22-37(56-33)47(54)39(50)28(3)14-20-55-47)21-27(2)23-42(5)16-13-36(60-42)46-19-18-43(6,62-46)25-35(59-46)38-31(49)24-44(7,61-38)40(51)34-12-17-45(58-34)15-8-9-32(57-45)29(4)41(52)53/h10-11,21,27-30,32-40,48,50-51,54H,8-9,12-20,22-25H2,1-7H3,(H,52,53)/b11-10+,26-21+/t27-,28+,29+,30-,32+,33+,34+,35+,36-,37-,38-,39-,40-,42+,43-,44+,45+,46-,47-/m0/s1

AuxInfo 1/1/N:37,42,38,43,41,39,40,8,10,2,3,11,9,17,13,16,14,12,15,20,4,18,44,7,19,5,45,23,46,27,1,29,22,30,26,24,25,21,28,47,6,36,31,35,32,33,34,59,48,60,62,49,58,61,50,52,55,56,53,54,51,57/E:(52,53)/F:37,42,38,43,41,39,40,8,10,2,3,11,9,17,13,16,14,12,15,20,4,18,44,7,19,5,45,23,46,27,1,29,22,30,26,24,25,21,28,47,6,36,31,35,32,33,34,59,48,60,62,58,49,61,50,52,55,56,53,54,51,57/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s2w4;;s1;;;s8;;;s8;s11;s12;s9;;;;s17;s1;s3;s17;s9;s18;s19s21;s18s22;s23;s10;s11;s12s19;s13s14;s15s24;s25s28;s7;s16;s5;s23;s31;s35;s36;;;s36;s4s42s44;s6s29s43;s30s35;d1;d6;s20s34;s21s35;s22s25;s26s33;s24s36;s29s32;s30s32;s31s33;s6;s27;s28;s34;s47;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s46;s47;s58;s59;s60;s61;s62;/rC:7.7055,1.3669,0;8.5414,10.716,0;9.5313,10.5746,0;8.2964,9.0014,0;7.9239,9.9294,0;-.1706,-2.7671,0;6.8415,.8603,0;.5073,.8746,0;9.6119,4.9112,0;;3.57,.5074,0;11.9714,2.2408,0;1.5163,.8746,0;2.6088,.8144,0;11.7252,3.2158,0;9.1452,5.7974,0;14.5689,13.2673,0;11.5827,12.1192,0;10.173,1.4037,0;13.5666,13.3432,0;8.4513,.7009,0;10.1488,11.3612,0;14.9995,12.3647,0;10.5968,5.0835,0;11.7526,11.1338,0;9.4712,2.1229,0;10.5911,12.2598,0;14.438,11.5372,0;.5073,-.869,0;3.575,-.5016,0;11.1467,1.6548,0;2.0197,-.0049,0;10.713,3.3374,0;13.4356,11.6131,0;7.054,-.1184,0;9.8421,6.5168,0;6.934,10.0708,0;16.2526,11.143,0;11.8843,.0678,0;7.0596,-1.1184,0;10.3746,7.3632,0;7.0615,7.4281,0;.9892,-3.5765,0;8.4656,7.5973,0;7.679,8.2148,0;.8139,-2.5919,0;5.3145,-.31,0;7.8046,2.362,0;-.8146,-2.0021,0;12.9949,12.5165,0;8.0537,-.2171,0;10.8703,10.6622,0;9.7392,3.0863,0;10.7435,6.0731,0;1.5163,-.869,0;2.617,-.8182,0;10.3337,2.4038,0;-.5111,-3.7074,0;8.9484,12.863,0;14.0065,9.8413,0;13.5364,10.6182,0;5.424,-1.304,0;8.3552,11.18,0;9.7176,10.1106,0;8.7914,8.9306,0;6.3668,.7034,0;6.6354,1.3159,0;.0377,1.0462,0;.5945,1.3669,0;9.1477,4.7254,0;9.7486,4.4303,0;-.3822,-.3224,0;-.3831,.3213,0;3.6715,.997,0;4.0675,.4576,0;12.4374,2.422,0;12.2086,1.8007,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;11.7238,3.7158,0;12.2212,3.2782,0;8.8248,6.1812,0;8.7298,5.5191,0;15.0506,13.4014,0;14.52,13.7649,0;11.6012,12.6189,0;12.0816,12.1526,0;10.3796,.9484,0;9.7602,1.1216,0;13.6913,13.8274,0;13.1118,13.5509,0;8.8863,.4544,0;9.7256,11.6274,0;15.406,12.6559,0;11.0964,5.0633,0;11.94,10.6702,0;9.0203,2.3389,0;10.7131,12.7447,0;14.894,11.3321,0;.038,-1.0415,0;3.6814,-.9901,0;6.8633,9.5758,0;7.0047,10.5658,0;6.439,10.1415,0;15.9035,10.785,0;16.6016,11.501,0;16.6106,10.794,0;12.3378,.2786,0;11.4309,-.1429,0;12.0951,-.3856,0;7.5596,-1.1156,0;6.5596,-1.1212,0;7.0624,-1.6184,0;10.7978,7.097,0;9.9513,7.6294,0;10.6408,7.7865,0;6.6682,7.7369,0;7.4548,7.1194,0;6.7528,7.0348,0;1.4814,-3.4888,0;.4969,-3.6641,0;1.0768,-4.0687,0;8.1569,7.204,0;8.7743,7.9906,0;7.2857,8.5235,0;1.3062,-2.5043,0;5.2597,.187,0;-1.0034,-3.795,0;8.8629,13.3556,0;14.3645,9.4922,0;13.1308,10.3258,0;5.0209,-1.5999,0;

Duplicates ChEBI186086_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186086_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186086_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186086_s0.sdf

Formula	C₄₇H₇₂O₁₅
MW	877.08
InChIKey	DGIMWLBARADZNP-JDVNFPLTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	134
Number_Heavy_Atoms	62
Number_Rings	8
Number_Bonds	141
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	15
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	5.21
logP	4.7741
PSA	209.13
MR	225.71
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-670.4034
PM7_Total_Energy_ev	-11175.58718
PM7_Electronic_Energy_ev	-144072.83358
PM7_Dipole_Debye	5.14126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.529
PM7_LUMO_Energy_ev	0.471
PM7_COSMO_Area_square_ang	809.12
PM7_COSMO_Volue_cubic_ang	1094.96
PM7_Electron_Affinity_ev	-0.471
PM7_Ionization_Energy_ev	8.529
PM7_Energy_Gap_ev	9
PM7_Global_Hardness_ev	4.5
PM7_Global_Softness_ev	0.2222222222222222
PM7_Chemical_Potential_ev	-4.029
PM7_Electronigativity_ev	4.029
PM7_Back_Donation_Energy_ev	-1.125
PM7_Electrophilicity_ev	1.803649
OPENEYE_Name	(2~{R})-2-[(2~{R},5~{R},9~{R})-2-[(~{S})-[(2~{R},5~{R})-5-[(1~{S},3~{R},5~{S})-1-[(2~{S},5~{R})-5-[(2~{R},3~{E},5~{E})-6-[(2~{R},3~{S},5~{S})-5-[(2~{R},3~{S},4~{R})-2,3-dihydroxy-4-methyl-tetrahydropyran-2-yl]-3-hydroxy-tetrahydrofuran-2-yl]-2,4-dimethyl-hexa-3,5-dienyl]-5-methyl-tetrahydrofuran-2-yl]-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-2-methyl-4-oxo-tetrahydrofuran-2-yl]-hydroxy-methyl]-1,10-dioxaspiro[4.5]decan-9-yl]propanoic acid
SMILES	C1(=O)CC(OC1C2CC3(CCC(O2)(O3)C4CCC(O4)(C)CC(C=C(C=CC5C(CC(O5)C6(C(C(CCO6)C)O)O)O)C)C)C)(C)C(C7CCC8(O7)CCCC(O8)C(C(=O)O)C)O
Canonical_SMILES	C[C@H](C[C@@]1(C)CC[C@H](O1)[C@@]12CC[C@](O2)(C[C@@H](O1)[C@H]1O[C@@](CC1=O)(C)[C@H]([C@H]1CC[C@]2(O1)CCC[C@@H](O2)[C@H](C(=O)O)C)O)C)/C=C(/C=C/[C@H]1O[C@@H](C[C@@H]1O)[C@]1(O)OCC[C@H]([C@@H]1O)C)C
InChI	1/C47H72O15/c1-26(10-11-33-30(48)22-37(56-33)47(54)39(50)28(3)14-20-55-47)21-27(2)23-42(5)16-13-36(60-42)46-19-18-43(6,62-46)25-35(59-46)38-31(49)24-44(7,61-38)40(51)34-12-17-45(58-34)15-8-9-32(57-45)29(4)41(52)53/h10-11,21,27-30,32-40,48,50-51,54H,8-9,12-20,22-25H2,1-7H3,(H,52,53)/f/h52H
InChI_3D	1S/C47H72O15/c1-26(10-11-33-30(48)22-37(56-33)47(54)39(50)28(3)14-20-55-47)21-27(2)23-42(5)16-13-36(60-42)46-19-18-43(6,62-46)25-35(59-46)38-31(49)24-44(7,61-38)40(51)34-12-17-45(58-34)15-8-9-32(57-45)29(4)41(52)53/h10-11,21,27-30,32-40,48,50-51,54H,8-9,12-20,22-25H2,1-7H3,(H,52,53)/b11-10+,26-21+/t27-,28+,29+,30-,32+,33+,34+,35+,36-,37-,38-,39-,40-,42+,43-,44+,45+,46-,47-/m0/s1
AuxInfo	1/1/N:37,42,38,43,41,39,40,8,10,2,3,11,9,17,13,16,14,12,15,20,4,18,44,7,19,5,45,23,46,27,1,29,22,30,26,24,25,21,28,47,6,36,31,35,32,33,34,59,48,60,62,49,58,61,50,52,55,56,53,54,51,57/E:(52,53)/F:37,42,38,43,41,39,40,8,10,2,3,11,9,17,13,16,14,12,15,20,4,18,44,7,19,5,45,23,46,27,1,29,22,30,26,24,25,21,28,47,6,36,31,35,32,33,34,59,48,60,62,58,49,61,50,52,55,56,53,54,51,57/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s2w4;;s1;;;s8;;;s8;s11;s12;s9;;;;s17;s1;s3;s17;s9;s18;s19s21;s18s22;s23;s10;s11;s12s19;s13s14;s15s24;s25s28;s7;s16;s5;s23;s31;s35;s36;;;s36;s4s42s44;s6s29s43;s30s35;d1;d6;s20s34;s21s35;s22s25;s26s33;s24s36;s29s32;s30s32;s31s33;s6;s27;s28;s34;s47;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s46;s47;s58;s59;s60;s61;s62;/rC:7.7055,1.3669,0;8.5414,10.716,0;9.5313,10.5746,0;8.2964,9.0014,0;7.9239,9.9294,0;-.1706,-2.7671,0;6.8415,.8603,0;.5073,.8746,0;9.6119,4.9112,0;;3.57,.5074,0;11.9714,2.2408,0;1.5163,.8746,0;2.6088,.8144,0;11.7252,3.2158,0;9.1452,5.7974,0;14.5689,13.2673,0;11.5827,12.1192,0;10.173,1.4037,0;13.5666,13.3432,0;8.4513,.7009,0;10.1488,11.3612,0;14.9995,12.3647,0;10.5968,5.0835,0;11.7526,11.1338,0;9.4712,2.1229,0;10.5911,12.2598,0;14.438,11.5372,0;.5073,-.869,0;3.575,-.5016,0;11.1467,1.6548,0;2.0197,-.0049,0;10.713,3.3374,0;13.4356,11.6131,0;7.054,-.1184,0;9.8421,6.5168,0;6.934,10.0708,0;16.2526,11.143,0;11.8843,.0678,0;7.0596,-1.1184,0;10.3746,7.3632,0;7.0615,7.4281,0;.9892,-3.5765,0;8.4656,7.5973,0;7.679,8.2148,0;.8139,-2.5919,0;5.3145,-.31,0;7.8046,2.362,0;-.8146,-2.0021,0;12.9949,12.5165,0;8.0537,-.2171,0;10.8703,10.6622,0;9.7392,3.0863,0;10.7435,6.0731,0;1.5163,-.869,0;2.617,-.8182,0;10.3337,2.4038,0;-.5111,-3.7074,0;8.9484,12.863,0;14.0065,9.8413,0;13.5364,10.6182,0;5.424,-1.304,0;8.3552,11.18,0;9.7176,10.1106,0;8.7914,8.9306,0;6.3668,.7034,0;6.6354,1.3159,0;.0377,1.0462,0;.5945,1.3669,0;9.1477,4.7254,0;9.7486,4.4303,0;-.3822,-.3224,0;-.3831,.3213,0;3.6715,.997,0;4.0675,.4576,0;12.4374,2.422,0;12.2086,1.8007,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;11.7238,3.7158,0;12.2212,3.2782,0;8.8248,6.1812,0;8.7298,5.5191,0;15.0506,13.4014,0;14.52,13.7649,0;11.6012,12.6189,0;12.0816,12.1526,0;10.3796,.9484,0;9.7602,1.1216,0;13.6913,13.8274,0;13.1118,13.5509,0;8.8863,.4544,0;9.7256,11.6274,0;15.406,12.6559,0;11.0964,5.0633,0;11.94,10.6702,0;9.0203,2.3389,0;10.7131,12.7447,0;14.894,11.3321,0;.038,-1.0415,0;3.6814,-.9901,0;6.8633,9.5758,0;7.0047,10.5658,0;6.439,10.1415,0;15.9035,10.785,0;16.6016,11.501,0;16.6106,10.794,0;12.3378,.2786,0;11.4309,-.1429,0;12.0951,-.3856,0;7.5596,-1.1156,0;6.5596,-1.1212,0;7.0624,-1.6184,0;10.7978,7.097,0;9.9513,7.6294,0;10.6408,7.7865,0;6.6682,7.7369,0;7.4548,7.1194,0;6.7528,7.0348,0;1.4814,-3.4888,0;.4969,-3.6641,0;1.0768,-4.0687,0;8.1569,7.204,0;8.7743,7.9906,0;7.2857,8.5235,0;1.3062,-2.5043,0;5.2597,.187,0;-1.0034,-3.795,0;8.8629,13.3556,0;14.3645,9.4922,0;13.1308,10.3258,0;5.0209,-1.5999,0;
Duplicates	ChEBI186086_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186086_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186086_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186086_s0.sdf