CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100446 (463)

Formula C₁₇H₁₂O₅

MW 296.28

InChIKey GUEWNLOSODPWHP-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 1.56

logP 3.3218

PSA 97.99

MR 82.4123

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.68497

PM7_Total_Energy_ev -3726.35212

PM7_Electronic_Energy_ev -24331.30827

PM7_Dipole_Debye 4.26015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.339

PM7_LUMO_Energy_ev -0.885

PM7_COSMO_Area_square_ang 301.78

PM7_COSMO_Volue_cubic_ang 327.82

PM7_Electron_Affinity_ev 0.885

PM7_Ionization_Energy_ev 8.339

PM7_Energy_Gap_ev 7.454

PM7_Global_Hardness_ev 3.727

PM7_Global_Softness_ev 0.26831231553528306

PM7_Chemical_Potential_ev -4.612

PM7_Electronigativity_ev 4.612

PM7_Back_Donation_Energy_ev -0.93175

PM7_Electrophilicity_ev 2.853574456667561

OPENEYE_Name 5-(5,8-dihydroxy-2-naphthyl)-2-hydroxy-benzoic acid

SMILES c1cc(cc2c1c(ccc2O)O)c3ccc(c(c3)C(=O)O)O

Canonical_SMILES OC(=O)c1cc(ccc1O)c1ccc2c(c1)c(O)ccc2O

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

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

AuxInfo 1/1/N:2,3,1,4,5,6,7,8,11,12,9,10,13,14,15,16,17,19,20,21,18,22/E:(21,22)/F:2,3,1,4,5,6,7,8,11,12,9,10,13,14,15,16,17,19,20,21,22,18/rA:34nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;;d3;;d5;;;s1;s7s9;s2d7;s3d8s11;s8;s5d9;s6d10;s4d13;s13;d17;s14;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s21;s22;/rC:2.6038,-.4989,0;3.4748,.0022,0;4.3362,2.5082,0;5.2066,3.011,0;;0,1.0057,0;2.6012,1.5124,0;5.2041,1.0058,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.3394,1.5081,0;6.0745,1.5087,0;.8679,-.4978,0;.8679,1.5135,0;6.0802,2.5138,0;6.9392,1.0064,0;6.9365,.0064,0;.8676,-1.4978,0;.8679,2.5135,0;6.9461,3.014,0;7.8066,1.504,0;2.6037,-.9989,0;3.9078,-.2479,0;3.9028,2.7574,0;5.205,3.511,0;-.4327,-.2506,0;-.4337,1.2544,0;2.5999,2.0124,0;5.2035,.5058,0;1.3005,-1.7479,0;.4349,2.7635,0;6.9459,3.514,0;8.2389,1.2529,0;

Duplicates CHEMBL100446

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100446.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100446.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100446.sdf

Formula	C₁₇H₁₂O₅
MW	296.28
InChIKey	GUEWNLOSODPWHP-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	1.56
logP	3.3218
PSA	97.99
MR	82.4123
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.68497
PM7_Total_Energy_ev	-3726.35212
PM7_Electronic_Energy_ev	-24331.30827
PM7_Dipole_Debye	4.26015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.339
PM7_LUMO_Energy_ev	-0.885
PM7_COSMO_Area_square_ang	301.78
PM7_COSMO_Volue_cubic_ang	327.82
PM7_Electron_Affinity_ev	0.885
PM7_Ionization_Energy_ev	8.339
PM7_Energy_Gap_ev	7.454
PM7_Global_Hardness_ev	3.727
PM7_Global_Softness_ev	0.26831231553528306
PM7_Chemical_Potential_ev	-4.612
PM7_Electronigativity_ev	4.612
PM7_Back_Donation_Energy_ev	-0.93175
PM7_Electrophilicity_ev	2.853574456667561
OPENEYE_Name	5-(5,8-dihydroxy-2-naphthyl)-2-hydroxy-benzoic acid
SMILES	c1cc(cc2c1c(ccc2O)O)c3ccc(c(c3)C(=O)O)O
Canonical_SMILES	OC(=O)c1cc(ccc1O)c1ccc2c(c1)c(O)ccc2O
InChI	1/C17H12O5/c18-14-5-6-15(19)12-7-9(1-3-11(12)14)10-2-4-16(20)13(8-10)17(21)22/h1-8,18-20H,(H,21,22)/f/h21H
InChI_3D	1S/C17H12O5/c18-14-5-6-15(19)12-7-9(1-3-11(12)14)10-2-4-16(20)13(8-10)17(21)22/h1-8,18-20H,(H,21,22)
AuxInfo	1/1/N:2,3,1,4,5,6,7,8,11,12,9,10,13,14,15,16,17,19,20,21,18,22/E:(21,22)/F:2,3,1,4,5,6,7,8,11,12,9,10,13,14,15,16,17,19,20,21,22,18/rA:34nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;;d3;;d5;;;s1;s7s9;s2d7;s3d8s11;s8;s5d9;s6d10;s4d13;s13;d17;s14;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s21;s22;/rC:2.6038,-.4989,0;3.4748,.0022,0;4.3362,2.5082,0;5.2066,3.011,0;;0,1.0057,0;2.6012,1.5124,0;5.2041,1.0058,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.3394,1.5081,0;6.0745,1.5087,0;.8679,-.4978,0;.8679,1.5135,0;6.0802,2.5138,0;6.9392,1.0064,0;6.9365,.0064,0;.8676,-1.4978,0;.8679,2.5135,0;6.9461,3.014,0;7.8066,1.504,0;2.6037,-.9989,0;3.9078,-.2479,0;3.9028,2.7574,0;5.205,3.511,0;-.4327,-.2506,0;-.4337,1.2544,0;2.5999,2.0124,0;5.2035,.5058,0;1.3005,-1.7479,0;.4349,2.7635,0;6.9459,3.514,0;8.2389,1.2529,0;
Duplicates	CHEMBL100446
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100446.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100446.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100446.sdf