CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07661 (7142)

Formula C₁₀H₈O₂

MW 160.17

InChIKey FZZQNEVOYIYFPF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 2.251

PSA 40.46

MR 47.994

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.40087

PM7_Total_Energy_ev -1926.59602

PM7_Electronic_Energy_ev -9846.53469

PM7_Dipole_Debye 1.89938

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 183.69

PM7_COSMO_Volue_cubic_ang 187.26

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -4.6735

PM7_Electronigativity_ev 4.6735

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 2.789832960786818

OPENEYE_Name naphthalene-1,6-diol

SMILES c1cc2cc(ccc2c(c1)O)O

Canonical_SMILES Oc1ccc2c(c1)cccc2O

InChI 1/C10H8O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,11-12H

InChI_3D 1S/C10H8O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,11-12H

AuxInfo 1/0/N:1,2,4,5,3,6,7,9,8,10,11,12/rA:20nCCCCCCCCCCOOHHHHHHHH/rB:d1;;s1;d3;;s2s6;s3d7;s5d6;d4s8;s9;s10;s1;s2;s3;s4;s5;s6;s11;s12;/rC:0,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4748,.0022,0;2.6012,1.5124,0;1.7358,1.0057,0;1.7371,0,0;3.4735,1.0079,0;.8679,-.4978,0;4.3394,1.5081,0;.8676,-1.4978,0;-.4337,1.2544,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9078,-.2479,0;2.5999,2.0124,0;4.3393,2.0081,0;1.3005,-1.7479,0;

Duplicates DB07661

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07661.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07661.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07661.sdf

Formula	C₁₀H₈O₂
MW	160.17
InChIKey	FZZQNEVOYIYFPF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	2.251
PSA	40.46
MR	47.994
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.40087
PM7_Total_Energy_ev	-1926.59602
PM7_Electronic_Energy_ev	-9846.53469
PM7_Dipole_Debye	1.89938
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	183.69
PM7_COSMO_Volue_cubic_ang	187.26
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-4.6735
PM7_Electronigativity_ev	4.6735
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	2.789832960786818
OPENEYE_Name	naphthalene-1,6-diol
SMILES	c1cc2cc(ccc2c(c1)O)O
Canonical_SMILES	Oc1ccc2c(c1)cccc2O
InChI	1/C10H8O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,11-12H
InChI_3D	1S/C10H8O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,11-12H
AuxInfo	1/0/N:1,2,4,5,3,6,7,9,8,10,11,12/rA:20nCCCCCCCCCCOOHHHHHHHH/rB:d1;;s1;d3;;s2s6;s3d7;s5d6;d4s8;s9;s10;s1;s2;s3;s4;s5;s6;s11;s12;/rC:0,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4748,.0022,0;2.6012,1.5124,0;1.7358,1.0057,0;1.7371,0,0;3.4735,1.0079,0;.8679,-.4978,0;4.3394,1.5081,0;.8676,-1.4978,0;-.4337,1.2544,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9078,-.2479,0;2.5999,2.0124,0;4.3393,2.0081,0;1.3005,-1.7479,0;
Duplicates	DB07661
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07661.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07661.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07661.sdf