CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07610 (7085)

Formula C₁₀H₈O₂

MW 160.17

InChIKey NXPPAOGUKPJVDI-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 1.46

logP 2.251

PSA 40.46

MR 47.994

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.91324

PM7_Total_Energy_ev -1926.18242

PM7_Electronic_Energy_ev -9929.44959

PM7_Dipole_Debye 2.43663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.416

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 183.16

PM7_COSMO_Volue_cubic_ang 186.77

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 8.416

PM7_Energy_Gap_ev 7.501

PM7_Global_Hardness_ev 3.7505

PM7_Global_Softness_ev 0.26663111585121985

PM7_Chemical_Potential_ev -4.6655

PM7_Electronigativity_ev 4.6655

PM7_Back_Donation_Energy_ev -0.937625

PM7_Electrophilicity_ev 2.901865117984269

OPENEYE_Name naphthalene-1,2-diol

SMILES c1ccc2c(c1)ccc(c2O)O

Canonical_SMILES Oc1ccc2c(c1O)cccc2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/rA:20nCCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;s10;s1;s2;s3;s4;s5;s6;s11;s12;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6012,1.5124,0;4.3394,1.5081,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2478,0;4.3393,2.0081,0;2.1648,2.7612,0;

Duplicates DB07610

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07610.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07610.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07610.sdf

Formula	C₁₀H₈O₂
MW	160.17
InChIKey	NXPPAOGUKPJVDI-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	1.46
logP	2.251
PSA	40.46
MR	47.994
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.91324
PM7_Total_Energy_ev	-1926.18242
PM7_Electronic_Energy_ev	-9929.44959
PM7_Dipole_Debye	2.43663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.416
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	183.16
PM7_COSMO_Volue_cubic_ang	186.77
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	8.416
PM7_Energy_Gap_ev	7.501
PM7_Global_Hardness_ev	3.7505
PM7_Global_Softness_ev	0.26663111585121985
PM7_Chemical_Potential_ev	-4.6655
PM7_Electronigativity_ev	4.6655
PM7_Back_Donation_Energy_ev	-0.937625
PM7_Electrophilicity_ev	2.901865117984269
OPENEYE_Name	naphthalene-1,2-diol
SMILES	c1ccc2c(c1)ccc(c2O)O
Canonical_SMILES	Oc1ccc2c(c1O)cccc2
InChI	1/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H
InChI_3D	1S/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/rA:20nCCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;s10;s1;s2;s3;s4;s5;s6;s11;s12;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6012,1.5124,0;4.3394,1.5081,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2478,0;4.3393,2.0081,0;2.1648,2.7612,0;
Duplicates	DB07610
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07610.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07610.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07610.sdf