CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186152 (2527978)

Formula C₂₈H₃₆O₁₅

MW 612.58

InChIKey YXQWWCLQGIIZLO-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 15

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -2.5

logP -2.6235

PSA 256.29

MR 144.08

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -592.07505

PM7_Total_Energy_ev -8353.70315

PM7_Electronic_Energy_ev -86865.48314

PM7_Dipole_Debye 4.70828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.101

PM7_LUMO_Energy_ev -1.56

PM7_COSMO_Area_square_ang 516.37

PM7_COSMO_Volue_cubic_ang 682.67

PM7_Electron_Affinity_ev 1.56

PM7_Ionization_Energy_ev 9.101

PM7_Energy_Gap_ev 7.541

PM7_Global_Hardness_ev 3.7705

PM7_Global_Softness_ev 0.2652168147460549

PM7_Chemical_Potential_ev -5.3305

PM7_Electronigativity_ev 5.3305

PM7_Back_Donation_Energy_ev -0.942625

PM7_Electrophilicity_ev 3.7679658201829995

OPENEYE_Name 3-[(~{Z})-4-hydroxy-3-methyl-but-2-enyl]-1,4-bis[[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]naphthalene-2-carboxylic acid

SMILES c1ccc2c(c1)c(c(c(c2OC3C(C(C(C(O3)CO)O)O)O)CC=C(C)CO)C(=O)O)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC/C(=CCc1c(C(=O)O)c(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)cccc2)/C

InChI 1/C28H36O15/c1-11(8-29)6-7-14-17(26(38)39)25(43-28-23(37)21(35)19(33)16(10-31)41-28)13-5-3-2-4-12(13)24(14)42-27-22(36)20(34)18(32)15(9-30)40-27/h2-6,15-16,18-23,27-37H,7-10H2,1H3,(H,38,39)/f/h38H

InChI_3D 1S/C28H36O15/c1-11(8-29)6-7-14-17(26(38)39)25(43-28-23(37)21(35)19(33)16(10-31)41-28)13-5-3-2-4-12(13)24(14)42-27-22(36)20(34)18(32)15(9-30)40-27/h2-6,15-16,18-23,27-37H,7-10H2,1H3,(H,38,39)/b11-6-/t15-,16-,18-,19-,20+,21+,22-,23-,27+,28+/m1/s1

AuxInfo 1/1/N:24,2,1,4,3,11,25,26,28,27,13,6,5,8,21,20,7,17,16,15,14,19,18,10,9,12,23,22,39,41,40,36,35,34,33,38,37,29,32,31,30,43,42/E:(38,39)/F:24,2,1,4,3,11,25,26,28,27,13,6,5,8,21,20,7,17,16,15,14,19,18,10,9,12,23,22,39,41,40,36,35,34,33,38,37,32,29,31,30,43,42/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;s6d8;;s7;w11;;;s14;s15;s14;s15;s16;s17;s18;s19;s13;s8s11;s13;s20;s21;d12;s20s22;s21s23;s12;s14;s15;s16;s17;s18;s19;s26;s27;s28;s9s22;s10s23;s1;s2;s3;s4;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:3.8712,.2567,0;4.8623,.4274,0;3.2334,1.0276,0;5.2155,1.3688,0;3.5765,1.9686,0;4.5679,2.138,0;3.2839,3.6815,0;4.2752,3.8509,0;2.9378,2.7381,0;4.9204,3.0768,0;4.9674,5.7273,0;2.6441,4.4501,0;5.9529,5.8967,0;;9.0788,.8915,0;-.8675,.4975,0;9.732,1.6488,0;.8675,.4975,0;8.0954,1.0728,0;-.8675,1.5027,0;9.3982,2.597,0;.8675,1.5027,0;7.7616,2.021,0;6.299,6.8349,0;4.6213,4.7891,0;6.5924,5.1279,0;-1.4725,3.1448,0;11.1254,2.8791,0;1.6586,4.2803,0;0,2.0104,0;8.4114,2.7879,0;2.9898,5.3884,0;1.1236,-1.3417,0;8.4644,-.7471,0;-1.4629,-1.1481,0;10.8399,.2942,0;1.8525,.6702,0;7.1089,.9087,0;7.2319,4.359,0;-1.8182,4.0831,0;12.1123,3.0403,0;1.2132,2.441,0;6.6458,3.3691,0;3.6976,-.2122,0;5.1811,.0421,0;2.7407,.9426,0;5.7083,1.4537,0;4.6476,6.1117,0;-.321,-.3833,0;9.5089,.6365,0;-1.36,.5838,0;10.1679,1.8937,0;1.0376,.0273,0;8.091,.5728,0;-1.3597,1.4149,0;9.4055,3.0969,0;1.3597,1.4149,0;7.3265,1.7748,0;5.8299,7.0079,0;6.472,7.304,0;6.7681,6.6618,0;4.1522,4.9621,0;5.0904,4.616,0;6.9768,5.4476,0;6.208,4.8081,0;-1.9417,2.9719,0;-1.0033,3.3177,0;11.206,2.3856,0;11.0448,3.3725,0;2.6699,5.7727,0;.9521,-1.8113,0;8.782,-1.1332,0;-1.9551,-1.2359,0;11.3333,.3748,0;2.1735,.2869,0;6.9334,.4405,0;7.7246,4.4437,0;-2.311,4.168,0;12.4288,2.6532,0;

Duplicates CHEMBL5186152

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186152.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186152.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186152.sdf

Formula	C₂₈H₃₆O₁₅
MW	612.58
InChIKey	YXQWWCLQGIIZLO-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	15
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-2.5
logP	-2.6235
PSA	256.29
MR	144.08
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-592.07505
PM7_Total_Energy_ev	-8353.70315
PM7_Electronic_Energy_ev	-86865.48314
PM7_Dipole_Debye	4.70828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.101
PM7_LUMO_Energy_ev	-1.56
PM7_COSMO_Area_square_ang	516.37
PM7_COSMO_Volue_cubic_ang	682.67
PM7_Electron_Affinity_ev	1.56
PM7_Ionization_Energy_ev	9.101
PM7_Energy_Gap_ev	7.541
PM7_Global_Hardness_ev	3.7705
PM7_Global_Softness_ev	0.2652168147460549
PM7_Chemical_Potential_ev	-5.3305
PM7_Electronigativity_ev	5.3305
PM7_Back_Donation_Energy_ev	-0.942625
PM7_Electrophilicity_ev	3.7679658201829995
OPENEYE_Name	3-[(~{Z})-4-hydroxy-3-methyl-but-2-enyl]-1,4-bis[[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]naphthalene-2-carboxylic acid
SMILES	c1ccc2c(c1)c(c(c(c2OC3C(C(C(C(O3)CO)O)O)O)CC=C(C)CO)C(=O)O)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC/C(=CCc1c(C(=O)O)c(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)cccc2)/C
InChI	1/C28H36O15/c1-11(8-29)6-7-14-17(26(38)39)25(43-28-23(37)21(35)19(33)16(10-31)41-28)13-5-3-2-4-12(13)24(14)42-27-22(36)20(34)18(32)15(9-30)40-27/h2-6,15-16,18-23,27-37H,7-10H2,1H3,(H,38,39)/f/h38H
InChI_3D	1S/C28H36O15/c1-11(8-29)6-7-14-17(26(38)39)25(43-28-23(37)21(35)19(33)16(10-31)41-28)13-5-3-2-4-12(13)24(14)42-27-22(36)20(34)18(32)15(9-30)40-27/h2-6,15-16,18-23,27-37H,7-10H2,1H3,(H,38,39)/b11-6-/t15-,16-,18-,19-,20+,21+,22-,23-,27+,28+/m1/s1
AuxInfo	1/1/N:24,2,1,4,3,11,25,26,28,27,13,6,5,8,21,20,7,17,16,15,14,19,18,10,9,12,23,22,39,41,40,36,35,34,33,38,37,29,32,31,30,43,42/E:(38,39)/F:24,2,1,4,3,11,25,26,28,27,13,6,5,8,21,20,7,17,16,15,14,19,18,10,9,12,23,22,39,41,40,36,35,34,33,38,37,32,29,31,30,43,42/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;s6d8;;s7;w11;;;s14;s15;s14;s15;s16;s17;s18;s19;s13;s8s11;s13;s20;s21;d12;s20s22;s21s23;s12;s14;s15;s16;s17;s18;s19;s26;s27;s28;s9s22;s10s23;s1;s2;s3;s4;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:3.8712,.2567,0;4.8623,.4274,0;3.2334,1.0276,0;5.2155,1.3688,0;3.5765,1.9686,0;4.5679,2.138,0;3.2839,3.6815,0;4.2752,3.8509,0;2.9378,2.7381,0;4.9204,3.0768,0;4.9674,5.7273,0;2.6441,4.4501,0;5.9529,5.8967,0;;9.0788,.8915,0;-.8675,.4975,0;9.732,1.6488,0;.8675,.4975,0;8.0954,1.0728,0;-.8675,1.5027,0;9.3982,2.597,0;.8675,1.5027,0;7.7616,2.021,0;6.299,6.8349,0;4.6213,4.7891,0;6.5924,5.1279,0;-1.4725,3.1448,0;11.1254,2.8791,0;1.6586,4.2803,0;0,2.0104,0;8.4114,2.7879,0;2.9898,5.3884,0;1.1236,-1.3417,0;8.4644,-.7471,0;-1.4629,-1.1481,0;10.8399,.2942,0;1.8525,.6702,0;7.1089,.9087,0;7.2319,4.359,0;-1.8182,4.0831,0;12.1123,3.0403,0;1.2132,2.441,0;6.6458,3.3691,0;3.6976,-.2122,0;5.1811,.0421,0;2.7407,.9426,0;5.7083,1.4537,0;4.6476,6.1117,0;-.321,-.3833,0;9.5089,.6365,0;-1.36,.5838,0;10.1679,1.8937,0;1.0376,.0273,0;8.091,.5728,0;-1.3597,1.4149,0;9.4055,3.0969,0;1.3597,1.4149,0;7.3265,1.7748,0;5.8299,7.0079,0;6.472,7.304,0;6.7681,6.6618,0;4.1522,4.9621,0;5.0904,4.616,0;6.9768,5.4476,0;6.208,4.8081,0;-1.9417,2.9719,0;-1.0033,3.3177,0;11.206,2.3856,0;11.0448,3.3725,0;2.6699,5.7727,0;.9521,-1.8113,0;8.782,-1.1332,0;-1.9551,-1.2359,0;11.3333,.3748,0;2.1735,.2869,0;6.9334,.4405,0;7.7246,4.4437,0;-2.311,4.168,0;12.4288,2.6532,0;
Duplicates	CHEMBL5186152
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186152.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186152.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186152.sdf