CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189020 (103292)

Formula C₁₄H₁₀O₁₃S

MW 418.29

InChIKey CTVDHZDJDNSIRH-ARKZRILENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 13

HB_Donor 7

HB_Acceptor 11

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.64

logP 1.3944

PSA 236.73

MR 87.1376

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -477.74318

PM7_Total_Energy_ev -5869.37379

PM7_Electronic_Energy_ev -41780.69187

PM7_Dipole_Debye 5.18538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.213

PM7_LUMO_Energy_ev -1.795

PM7_COSMO_Area_square_ang 348.89

PM7_COSMO_Volue_cubic_ang 393.83

PM7_Electron_Affinity_ev 1.795

PM7_Ionization_Energy_ev 9.213

PM7_Energy_Gap_ev 7.418

PM7_Global_Hardness_ev 3.709

PM7_Global_Softness_ev 0.26961445133459155

PM7_Chemical_Potential_ev -5.504

PM7_Electronigativity_ev 5.504

PM7_Back_Donation_Energy_ev -0.92725

PM7_Electrophilicity_ev 4.0838522512806685

OPENEYE_Name 3-hydroxy-4-sulfooxy-5-(2,3,4,5-tetrahydroxybenzoyl)oxy-benzoic acid

SMILES c1c(cc(c(c1O)OS(=O)(=O)O)OC(=O)c2cc(c(c(c2O)O)O)O)C(=O)O

Canonical_SMILES OC(=O)c1cc(OC(=O)c2cc(O)c(c(c2O)O)O)c(c(c1)O)OS(=O)(=O)O

InChI 1/C14H10O13S/c15-6-3-5(9(17)11(19)10(6)18)14(22)26-8-2-4(13(20)21)1-7(16)12(8)27-28(23,24)25/h1-3,15-19H,(H,20,21)(H,23,24,25)/f/h20,23H

InChI_3D 1S/C14H10O13S/c15-6-3-5(9(17)11(19)10(6)18)14(22)26-8-2-4(13(20)21)1-7(16)12(8)27-28(23,24)25/h1-3,15-19H,(H,20,21)(H,23,24,25)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,10,11,12,13,14,20,19,21,22,23,15,24,16,17,18,25,26,27,28/E:(20,21)(23,24,25)/F:1,2,3,4,5,7,6,8,9,10,11,12,13,14,20,19,21,22,23,24,15,16,25,17,18,26,27,28/E:(24,25)/CRV:28.6/rA:38nCCCCCCCCCCCCCCOOOOOOOOOOOOOSHHHHHHHHHH/rB:;;d1s2;d3;s1;s3;d2;s5;d7;d9s10;d6s8;s4;s5;d13;d14;;;s6;s7;s9;s10;s11;s13;;s8s14;s12;d17d18s25s27;s1;s2;s3;s19;s20;s21;s22;s23;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;3.4707,2.9963,0;;2.6054,3.4976,0;-.8675,1.5027,0;4.3404,3.4899,0;.8675,1.5027,0;2.6099,4.5028,0;4.3449,4.4951,0;3.4796,5.0066,0;0,2.0104,0;0,-1,0;1.7379,3.0001,0;-.866,-1.5,0;.8734,3.5027,0;-1.366,2.6444,0;-.366,4.3764,0;-2.3856,2.3732,0;5.2035,2.9849,0;1.7446,5.004,0;5.2145,4.9888,0;3.484,6.0066,0;.866,-1.5,0;-1.7321,4.0104,0;1.735,2.0001,0;0,3.0104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;3.4685,2.4963,0;-2.8179,2.1219,0;5.638,3.2323,0;1.3112,4.7547,0;5.2182,5.4887,0;3.0521,6.2585,0;.866,-2,0;-2.1651,3.7604,0;

Duplicates ChEBI189020

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189020.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189020.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189020.sdf

Formula	C₁₄H₁₀O₁₃S
MW	418.29
InChIKey	CTVDHZDJDNSIRH-ARKZRILENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	13
HB_Donor	7
HB_Acceptor	11
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.64
logP	1.3944
PSA	236.73
MR	87.1376
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-477.74318
PM7_Total_Energy_ev	-5869.37379
PM7_Electronic_Energy_ev	-41780.69187
PM7_Dipole_Debye	5.18538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.213
PM7_LUMO_Energy_ev	-1.795
PM7_COSMO_Area_square_ang	348.89
PM7_COSMO_Volue_cubic_ang	393.83
PM7_Electron_Affinity_ev	1.795
PM7_Ionization_Energy_ev	9.213
PM7_Energy_Gap_ev	7.418
PM7_Global_Hardness_ev	3.709
PM7_Global_Softness_ev	0.26961445133459155
PM7_Chemical_Potential_ev	-5.504
PM7_Electronigativity_ev	5.504
PM7_Back_Donation_Energy_ev	-0.92725
PM7_Electrophilicity_ev	4.0838522512806685
OPENEYE_Name	3-hydroxy-4-sulfooxy-5-(2,3,4,5-tetrahydroxybenzoyl)oxy-benzoic acid
SMILES	c1c(cc(c(c1O)OS(=O)(=O)O)OC(=O)c2cc(c(c(c2O)O)O)O)C(=O)O
Canonical_SMILES	OC(=O)c1cc(OC(=O)c2cc(O)c(c(c2O)O)O)c(c(c1)O)OS(=O)(=O)O
InChI	1/C14H10O13S/c15-6-3-5(9(17)11(19)10(6)18)14(22)26-8-2-4(13(20)21)1-7(16)12(8)27-28(23,24)25/h1-3,15-19H,(H,20,21)(H,23,24,25)/f/h20,23H
InChI_3D	1S/C14H10O13S/c15-6-3-5(9(17)11(19)10(6)18)14(22)26-8-2-4(13(20)21)1-7(16)12(8)27-28(23,24)25/h1-3,15-19H,(H,20,21)(H,23,24,25)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,10,11,12,13,14,20,19,21,22,23,15,24,16,17,18,25,26,27,28/E:(20,21)(23,24,25)/F:1,2,3,4,5,7,6,8,9,10,11,12,13,14,20,19,21,22,23,24,15,16,25,17,18,26,27,28/E:(24,25)/CRV:28.6/rA:38nCCCCCCCCCCCCCCOOOOOOOOOOOOOSHHHHHHHHHH/rB:;;d1s2;d3;s1;s3;d2;s5;d7;d9s10;d6s8;s4;s5;d13;d14;;;s6;s7;s9;s10;s11;s13;;s8s14;s12;d17d18s25s27;s1;s2;s3;s19;s20;s21;s22;s23;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;3.4707,2.9963,0;;2.6054,3.4976,0;-.8675,1.5027,0;4.3404,3.4899,0;.8675,1.5027,0;2.6099,4.5028,0;4.3449,4.4951,0;3.4796,5.0066,0;0,2.0104,0;0,-1,0;1.7379,3.0001,0;-.866,-1.5,0;.8734,3.5027,0;-1.366,2.6444,0;-.366,4.3764,0;-2.3856,2.3732,0;5.2035,2.9849,0;1.7446,5.004,0;5.2145,4.9888,0;3.484,6.0066,0;.866,-1.5,0;-1.7321,4.0104,0;1.735,2.0001,0;0,3.0104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;3.4685,2.4963,0;-2.8179,2.1219,0;5.638,3.2323,0;1.3112,4.7547,0;5.2182,5.4887,0;3.0521,6.2585,0;.866,-2,0;-2.1651,3.7604,0;
Duplicates	ChEBI189020
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189020.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189020.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189020.sdf