CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103684 (3791)

Formula C₁₇H₁₂O₅

MW 296.28

InChIKey KDDWCZCIYASQHC-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 -145.08943

PM7_Total_Energy_ev -3726.20288

PM7_Electronic_Energy_ev -24038.60857

PM7_Dipole_Debye 2.99997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -1.139

PM7_COSMO_Area_square_ang 303.03

PM7_COSMO_Volue_cubic_ang 328.3

PM7_Electron_Affinity_ev 1.139

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -5.0015

PM7_Electronigativity_ev 5.0015

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 3.238187993527508

OPENEYE_Name 5-(6,7-dihydroxy-2-naphthyl)-2-hydroxy-benzoic acid

SMILES c1cc(cc2c1cc(c(c2)O)O)c3ccc(c(c3)C(=O)O)O

Canonical_SMILES Oc1cc2ccc(cc2cc1O)c1ccc(c(c1)C(=O)O)O

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

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

AuxInfo 1/1/N:2,1,3,4,5,8,6,7,11,12,9,10,13,14,15,16,17,19,20,21,18,22/E:(21,22)/F:2,1,3,4,5,8,6,7,11,12,9,10,13,14,15,16,17,19,20,21,22,18/rA:34nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;;d3;;;;;s1d6;s5d7s9;s2d5;s3d8s11;s8;s4d13;s6;s7d15;s13;d17;s14;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s21;s22;/rC:.8679,-.4978,0;;-1.7306,.9982,0;-2.6026,1.4982,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,2.5032,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-.8675,1.5032,0;-1.7394,3.0033,0;-2.6114,2.5034,0;3.4748,.0022,0;3.4735,1.0079,0;-1.7394,4.0033,0;-.8733,4.5033,0;-3.4789,3.0008,0;4.3408,-.4979,0;4.3394,1.5081,0;-2.6054,4.5034,0;.8677,-.9978,0;-.4327,-.2506,0;-1.7284,.4982,0;-3.0341,1.2457,0;.8679,2.0135,0;2.6037,-.9989,0;2.5999,2.0124,0;-.4348,2.7539,0;-3.9112,2.7496,0;4.7738,-.248,0;4.3393,2.0081,0;-2.6053,5.0034,0;

Duplicates CHEMBL103684

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103684.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103684.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103684.sdf

Formula	C₁₇H₁₂O₅
MW	296.28
InChIKey	KDDWCZCIYASQHC-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	-145.08943
PM7_Total_Energy_ev	-3726.20288
PM7_Electronic_Energy_ev	-24038.60857
PM7_Dipole_Debye	2.99997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-1.139
PM7_COSMO_Area_square_ang	303.03
PM7_COSMO_Volue_cubic_ang	328.3
PM7_Electron_Affinity_ev	1.139
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-5.0015
PM7_Electronigativity_ev	5.0015
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	3.238187993527508
OPENEYE_Name	5-(6,7-dihydroxy-2-naphthyl)-2-hydroxy-benzoic acid
SMILES	c1cc(cc2c1cc(c(c2)O)O)c3ccc(c(c3)C(=O)O)O
Canonical_SMILES	Oc1cc2ccc(cc2cc1O)c1ccc(c(c1)C(=O)O)O
InChI	1/C17H12O5/c18-14-4-3-10(6-13(14)17(21)22)9-1-2-11-7-15(19)16(20)8-12(11)5-9/h1-8,18-20H,(H,21,22)/f/h21H
InChI_3D	1S/C17H12O5/c18-14-4-3-10(6-13(14)17(21)22)9-1-2-11-7-15(19)16(20)8-12(11)5-9/h1-8,18-20H,(H,21,22)
AuxInfo	1/1/N:2,1,3,4,5,8,6,7,11,12,9,10,13,14,15,16,17,19,20,21,18,22/E:(21,22)/F:2,1,3,4,5,8,6,7,11,12,9,10,13,14,15,16,17,19,20,21,22,18/rA:34nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;;d3;;;;;s1d6;s5d7s9;s2d5;s3d8s11;s8;s4d13;s6;s7d15;s13;d17;s14;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s21;s22;/rC:.8679,-.4978,0;;-1.7306,.9982,0;-2.6026,1.4982,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,2.5032,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-.8675,1.5032,0;-1.7394,3.0033,0;-2.6114,2.5034,0;3.4748,.0022,0;3.4735,1.0079,0;-1.7394,4.0033,0;-.8733,4.5033,0;-3.4789,3.0008,0;4.3408,-.4979,0;4.3394,1.5081,0;-2.6054,4.5034,0;.8677,-.9978,0;-.4327,-.2506,0;-1.7284,.4982,0;-3.0341,1.2457,0;.8679,2.0135,0;2.6037,-.9989,0;2.5999,2.0124,0;-.4348,2.7539,0;-3.9112,2.7496,0;4.7738,-.248,0;4.3393,2.0081,0;-2.6053,5.0034,0;
Duplicates	CHEMBL103684
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103684.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103684.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103684.sdf