CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103960 (4083)

Formula C₁₇H₁₂O₅

MW 296.28

InChIKey QJRMBVHUIFAURR-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 3.3218

PSA 97.99

MR 82.4123

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.35053

PM7_Total_Energy_ev -3726.08077

PM7_Electronic_Energy_ev -24137.15586

PM7_Dipole_Debye 2.96829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.509

PM7_LUMO_Energy_ev -1.109

PM7_COSMO_Area_square_ang 302.17

PM7_COSMO_Volue_cubic_ang 328.06

PM7_Electron_Affinity_ev 1.109

PM7_Ionization_Energy_ev 8.509

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -4.809

PM7_Electronigativity_ev 4.809

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 3.125200135135135

OPENEYE_Name 5-(5,6-dihydroxy-2-naphthyl)-2-hydroxy-benzoic acid

SMILES c1cc(cc2c1c(c(cc2)O)O)c3ccc(c(c3)C(=O)O)O

Canonical_SMILES OC(=O)c1cc(ccc1O)c1ccc2c(c1)ccc(c2O)O

InChI 1/C17H12O5/c18-14-5-2-10(8-13(14)17(21)22)9-1-4-12-11(7-9)3-6-15(19)16(12)20/h1-8,18-20H,(H,21,22)/f/h21H

InChI_3D 1S/C17H12O5/c18-14-5-2-10(8-13(14)17(21)22)9-1-4-12-11(7-9)3-6-15(19)16(12)20/h1-8,18-20H,(H,21,22)

AuxInfo 1/1/N:3,4,2,1,6,5,7,8,11,12,9,10,13,14,15,16,17,19,20,21,18,22/E:(21,22)/F:3,4,2,1,6,5,7,8,11,12,9,10,13,14,15,16,17,19,20,21,22,18/rA:34nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;;d2;d4;;;s2s7;s1d9;s3d7;s4d8s11;s8;s6d13;s5;s10d15;s13;d17;s14;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s21;s22;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;-.861,-1.5013,0;3.4748,.0022,0;-1.7308,-2.0051,0;.8679,-.4978,0;-1.7306,.0001,0;1.7371,0,0;1.7358,1.0057,0;;-.8653,-.5012,0;-2.6004,-.5038,0;-2.6049,-1.5089,0;3.4735,1.0079,0;2.6012,1.5124,0;-3.4657,-.0024,0;-3.4642,.9976,0;-3.4703,-2.0101,0;4.3394,1.5081,0;2.5985,2.5124,0;-4.3325,-.5011,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;-.4273,-1.75,0;3.9078,-.2479,0;-1.7286,-2.5051,0;.8677,-.9978,0;-1.7306,.5001,0;-3.4695,-2.5101,0;4.3393,2.0081,0;2.1648,2.7612,0;-4.7651,-.2505,0;

Duplicates CHEMBL103960

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103960.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103960.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103960.sdf

Formula	C₁₇H₁₂O₅
MW	296.28
InChIKey	QJRMBVHUIFAURR-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	3.3218
PSA	97.99
MR	82.4123
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.35053
PM7_Total_Energy_ev	-3726.08077
PM7_Electronic_Energy_ev	-24137.15586
PM7_Dipole_Debye	2.96829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.509
PM7_LUMO_Energy_ev	-1.109
PM7_COSMO_Area_square_ang	302.17
PM7_COSMO_Volue_cubic_ang	328.06
PM7_Electron_Affinity_ev	1.109
PM7_Ionization_Energy_ev	8.509
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-4.809
PM7_Electronigativity_ev	4.809
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	3.125200135135135
OPENEYE_Name	5-(5,6-dihydroxy-2-naphthyl)-2-hydroxy-benzoic acid
SMILES	c1cc(cc2c1c(c(cc2)O)O)c3ccc(c(c3)C(=O)O)O
Canonical_SMILES	OC(=O)c1cc(ccc1O)c1ccc2c(c1)ccc(c2O)O
InChI	1/C17H12O5/c18-14-5-2-10(8-13(14)17(21)22)9-1-4-12-11(7-9)3-6-15(19)16(12)20/h1-8,18-20H,(H,21,22)/f/h21H
InChI_3D	1S/C17H12O5/c18-14-5-2-10(8-13(14)17(21)22)9-1-4-12-11(7-9)3-6-15(19)16(12)20/h1-8,18-20H,(H,21,22)
AuxInfo	1/1/N:3,4,2,1,6,5,7,8,11,12,9,10,13,14,15,16,17,19,20,21,18,22/E:(21,22)/F:3,4,2,1,6,5,7,8,11,12,9,10,13,14,15,16,17,19,20,21,22,18/rA:34nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;;d2;d4;;;s2s7;s1d9;s3d7;s4d8s11;s8;s6d13;s5;s10d15;s13;d17;s14;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s21;s22;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;-.861,-1.5013,0;3.4748,.0022,0;-1.7308,-2.0051,0;.8679,-.4978,0;-1.7306,.0001,0;1.7371,0,0;1.7358,1.0057,0;;-.8653,-.5012,0;-2.6004,-.5038,0;-2.6049,-1.5089,0;3.4735,1.0079,0;2.6012,1.5124,0;-3.4657,-.0024,0;-3.4642,.9976,0;-3.4703,-2.0101,0;4.3394,1.5081,0;2.5985,2.5124,0;-4.3325,-.5011,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;-.4273,-1.75,0;3.9078,-.2479,0;-1.7286,-2.5051,0;.8677,-.9978,0;-1.7306,.5001,0;-3.4695,-2.5101,0;4.3393,2.0081,0;2.1648,2.7612,0;-4.7651,-.2505,0;
Duplicates	CHEMBL103960
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103960.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103960.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103960.sdf