CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08485 (8092)

Formula C₁₉H₁₈O₅S

MW 358.41

InChIKey QMNMNSINKIFYBV-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 2.1624

PSA 123.29

MR 94.3142

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.62742

PM7_Total_Energy_ev -4229.55373

PM7_Electronic_Energy_ev -32337.46651

PM7_Dipole_Debye 4.18348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -0.452

PM7_COSMO_Area_square_ang 350.57

PM7_COSMO_Volue_cubic_ang 415.53

PM7_Electron_Affinity_ev 0.452

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -4.5095

PM7_Electronigativity_ev 4.5095

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 2.5059260936537275

OPENEYE_Name (1~{R},4~{R},5~{R})-1,4,5-trihydroxy-3-(3-phenylsulfanylphenyl)cyclohex-2-ene-1-carboxylic acid

SMILES c1ccc(cc1)Sc2cccc(c2)C3=CC(CC(C3O)O)(C(=O)O)O

Canonical_SMILES O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccc(c1)Sc1ccccc1)C(=O)O

InChI 1/C19H18O5S/c20-16-11-19(24,18(22)23)10-15(17(16)21)12-5-4-8-14(9-12)25-13-6-2-1-3-7-13/h1-10,16-17,20-21,24H,11H2,(H,22,23)/f/h22H

InChI_3D 1S/C19H18O5S/c20-16-11-19(24,18(22)23)10-15(17(16)21)12-5-4-8-14(9-12)25-13-6-2-1-3-7-13/h1-10,16-17,20-21,24H,11H2,(H,22,23)/t16-,17-,19+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,13,16,10,11,12,14,18,17,15,19,23,22,20,21,24,25/E:(2,3)(6,7)(22,23)/F:1,2,3,4,5,6,7,8,9,13,16,10,11,12,14,18,17,15,19,23,22,21,20,24,25/E:(2,3)(6,7)/rA:43cCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;s10d13;;;s14;s16s17;s13s15s16;d15;s15;s17;s18;s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s16;s17;s18;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.61,4.2656,0;0,2.0104,0;-.866,4.2604,0;-3.4753,2.7668,0;-3.4767,3.7668,0;-3.7034,1.4998,0;-5.2193,2.7642,0;-4.3406,4.2706,0;-5.2119,3.7693,0;-4.3465,2.2655,0;-4.0449,.5599,0;-2.7186,1.6739,0;-5.4622,5.6139,0;-6.9369,3.4747,0;-5.4681,.9221,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0401,5.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-3.0423,2.5168,0;-5.39,2.2942,0;-5.7114,2.8527,0;-4.0179,4.6525,0;-5.3813,4.2397,0;-2.397,1.2911,0;-5.2901,6.0833,0;-7.2562,3.8594,0;-5.2959,.4527,0;

Duplicates DB08485

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08485.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08485.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08485.sdf

Formula	C₁₉H₁₈O₅S
MW	358.41
InChIKey	QMNMNSINKIFYBV-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	2.1624
PSA	123.29
MR	94.3142
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.62742
PM7_Total_Energy_ev	-4229.55373
PM7_Electronic_Energy_ev	-32337.46651
PM7_Dipole_Debye	4.18348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-0.452
PM7_COSMO_Area_square_ang	350.57
PM7_COSMO_Volue_cubic_ang	415.53
PM7_Electron_Affinity_ev	0.452
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-4.5095
PM7_Electronigativity_ev	4.5095
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	2.5059260936537275
OPENEYE_Name	(1~{R},4~{R},5~{R})-1,4,5-trihydroxy-3-(3-phenylsulfanylphenyl)cyclohex-2-ene-1-carboxylic acid
SMILES	c1ccc(cc1)Sc2cccc(c2)C3=CC(CC(C3O)O)(C(=O)O)O
Canonical_SMILES	O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccc(c1)Sc1ccccc1)C(=O)O
InChI	1/C19H18O5S/c20-16-11-19(24,18(22)23)10-15(17(16)21)12-5-4-8-14(9-12)25-13-6-2-1-3-7-13/h1-10,16-17,20-21,24H,11H2,(H,22,23)/f/h22H
InChI_3D	1S/C19H18O5S/c20-16-11-19(24,18(22)23)10-15(17(16)21)12-5-4-8-14(9-12)25-13-6-2-1-3-7-13/h1-10,16-17,20-21,24H,11H2,(H,22,23)/t16-,17-,19+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,13,16,10,11,12,14,18,17,15,19,23,22,20,21,24,25/E:(2,3)(6,7)(22,23)/F:1,2,3,4,5,6,7,8,9,13,16,10,11,12,14,18,17,15,19,23,22,21,20,24,25/E:(2,3)(6,7)/rA:43cCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;s10d13;;;s14;s16s17;s13s15s16;d15;s15;s17;s18;s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s16;s17;s18;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.61,4.2656,0;0,2.0104,0;-.866,4.2604,0;-3.4753,2.7668,0;-3.4767,3.7668,0;-3.7034,1.4998,0;-5.2193,2.7642,0;-4.3406,4.2706,0;-5.2119,3.7693,0;-4.3465,2.2655,0;-4.0449,.5599,0;-2.7186,1.6739,0;-5.4622,5.6139,0;-6.9369,3.4747,0;-5.4681,.9221,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0401,5.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-3.0423,2.5168,0;-5.39,2.2942,0;-5.7114,2.8527,0;-4.0179,4.6525,0;-5.3813,4.2397,0;-2.397,1.2911,0;-5.2901,6.0833,0;-7.2562,3.8594,0;-5.2959,.4527,0;
Duplicates	DB08485
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08485.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08485.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08485.sdf