CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04641 (4956)

Formula C₁₁H₈O₄

MW 204.18

InChIKey QMWOUSYSNFCKAZ-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 1.9492

PSA 77.76

MR 54.9533

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.92301

PM7_Total_Energy_ev -2640.44633

PM7_Electronic_Energy_ev -14250.93524

PM7_Dipole_Debye 3.02061

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -1.565

PM7_COSMO_Area_square_ang 212.64

PM7_COSMO_Volue_cubic_ang 220.15

PM7_Electron_Affinity_ev 1.565

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 7.199

PM7_Global_Hardness_ev 3.5995

PM7_Global_Softness_ev 0.27781636338380333

PM7_Chemical_Potential_ev -5.1645

PM7_Electronigativity_ev 5.1645

PM7_Back_Donation_Energy_ev -0.899875

PM7_Electrophilicity_ev 3.704967391304348

OPENEYE_Name 3,7-dihydroxynaphthalene-2-carboxylic acid

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

Canonical_SMILES Oc1ccc2c(c1)cc(c(c2)O)C(=O)O

InChI 1/C11H8O4/c12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h1-5,12-13H,(H,14,15)/f/h14H

InChI_3D 1S/C11H8O4/c12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h1-5,12-13H,(H,14,15)

AuxInfo 1/1/N:1,2,5,3,4,6,7,9,8,10,11,13,14,12,15/E:(14,15)/F:1,2,5,3,4,6,7,9,8,10,11,13,14,15,12/rA:23nCCCCCCCCCCCOOOOHHHHHHHH/rB:d1;;;;s1d4;d3s5s6;s3;s2d5;s4d8;s8;d11;s9;s10;s11;s1;s2;s3;s4;s5;s13;s14;s15;/rC:.8679,1.5135,0;0,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;3.4748,.0022,0;;3.4735,1.0079,0;4.3408,-.4979,0;4.3406,-1.4979,0;-.8653,-.5012,0;4.3394,1.5081,0;5.2069,.002,0;.8679,2.0135,0;-.4337,1.2544,0;2.6037,-.9989,0;2.5999,2.0124,0;.8677,-.9978,0;-.8646,-1.0012,0;4.3393,2.0081,0;5.6398,-.2481,0;

Duplicates DB04641

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04641.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04641.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04641.sdf

Formula	C₁₁H₈O₄
MW	204.18
InChIKey	QMWOUSYSNFCKAZ-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	1.9492
PSA	77.76
MR	54.9533
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.92301
PM7_Total_Energy_ev	-2640.44633
PM7_Electronic_Energy_ev	-14250.93524
PM7_Dipole_Debye	3.02061
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-1.565
PM7_COSMO_Area_square_ang	212.64
PM7_COSMO_Volue_cubic_ang	220.15
PM7_Electron_Affinity_ev	1.565
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	7.199
PM7_Global_Hardness_ev	3.5995
PM7_Global_Softness_ev	0.27781636338380333
PM7_Chemical_Potential_ev	-5.1645
PM7_Electronigativity_ev	5.1645
PM7_Back_Donation_Energy_ev	-0.899875
PM7_Electrophilicity_ev	3.704967391304348
OPENEYE_Name	3,7-dihydroxynaphthalene-2-carboxylic acid
SMILES	c1cc(cc2c1cc(c(c2)C(=O)O)O)O
Canonical_SMILES	Oc1ccc2c(c1)cc(c(c2)O)C(=O)O
InChI	1/C11H8O4/c12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h1-5,12-13H,(H,14,15)/f/h14H
InChI_3D	1S/C11H8O4/c12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h1-5,12-13H,(H,14,15)
AuxInfo	1/1/N:1,2,5,3,4,6,7,9,8,10,11,13,14,12,15/E:(14,15)/F:1,2,5,3,4,6,7,9,8,10,11,13,14,15,12/rA:23nCCCCCCCCCCCOOOOHHHHHHHH/rB:d1;;;;s1d4;d3s5s6;s3;s2d5;s4d8;s8;d11;s9;s10;s11;s1;s2;s3;s4;s5;s13;s14;s15;/rC:.8679,1.5135,0;0,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;3.4748,.0022,0;;3.4735,1.0079,0;4.3408,-.4979,0;4.3406,-1.4979,0;-.8653,-.5012,0;4.3394,1.5081,0;5.2069,.002,0;.8679,2.0135,0;-.4337,1.2544,0;2.6037,-.9989,0;2.5999,2.0124,0;.8677,-.9978,0;-.8646,-1.0012,0;4.3393,2.0081,0;5.6398,-.2481,0;
Duplicates	DB04641
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04641.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04641.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04641.sdf