CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08264 (7841)

Formula C₁₀H₁₀O₂

MW 162.19

InChIKey QPUHWUSUBHNZCG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.1077

PSA 40.46

MR 46.5156

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.73096

PM7_Total_Energy_ev -1953.39598

PM7_Electronic_Energy_ev -10576.21784

PM7_Dipole_Debye 2.5495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev -0.638

PM7_COSMO_Area_square_ang 185.11

PM7_COSMO_Volue_cubic_ang 192.02

PM7_Electron_Affinity_ev 0.638

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 8.78

PM7_Global_Hardness_ev 4.39

PM7_Global_Softness_ev 0.22779043280182232

PM7_Chemical_Potential_ev -5.028

PM7_Electronigativity_ev 5.028

PM7_Back_Donation_Energy_ev -1.0975

PM7_Electrophilicity_ev 2.8793603644646923

OPENEYE_Name (1~{R},2~{S})-1,2-dihydronaphthalene-1,2-diol

SMILES c1ccc2c(c1)C=CC(C2O)O

Canonical_SMILES O[C@H]1C=Cc2c([C@H]1O)cccc2

InChI 1/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H

InChI_3D 1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,10,9,12,11/rA:22cCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6;s8s9;s9;s10;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;1.9555,2.276,0;4.0722,2.6523,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.922,1.8959,0;3.966,.9214,0;2.1247,2.7465,0;4.5646,2.7391,0;

Duplicates DB08264

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08264.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08264.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08264.sdf

Formula	C₁₀H₁₀O₂
MW	162.19
InChIKey	QPUHWUSUBHNZCG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.1077
PSA	40.46
MR	46.5156
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.73096
PM7_Total_Energy_ev	-1953.39598
PM7_Electronic_Energy_ev	-10576.21784
PM7_Dipole_Debye	2.5495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	-0.638
PM7_COSMO_Area_square_ang	185.11
PM7_COSMO_Volue_cubic_ang	192.02
PM7_Electron_Affinity_ev	0.638
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	8.78
PM7_Global_Hardness_ev	4.39
PM7_Global_Softness_ev	0.22779043280182232
PM7_Chemical_Potential_ev	-5.028
PM7_Electronigativity_ev	5.028
PM7_Back_Donation_Energy_ev	-1.0975
PM7_Electrophilicity_ev	2.8793603644646923
OPENEYE_Name	(1~{R},2~{S})-1,2-dihydronaphthalene-1,2-diol
SMILES	c1ccc2c(c1)C=CC(C2O)O
Canonical_SMILES	O[C@H]1C=Cc2c([C@H]1O)cccc2
InChI	1/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H
InChI_3D	1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,10,9,12,11/rA:22cCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6;s8s9;s9;s10;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;1.9555,2.276,0;4.0722,2.6523,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.922,1.8959,0;3.966,.9214,0;2.1247,2.7465,0;4.5646,2.7391,0;
Duplicates	DB08264
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08264.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08264.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08264.sdf