CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28516_s0 (8260)

Formula C₁₀H₁₀O₂

MW 162.19

InChIKey QPUHWUSUBHNZCG-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 -48.62468

PM7_Total_Energy_ev -1953.29317

PM7_Electronic_Energy_ev -10523.89662

PM7_Dipole_Debye 1.03988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.346

PM7_LUMO_Energy_ev -0.537

PM7_COSMO_Area_square_ang 188.68

PM7_COSMO_Volue_cubic_ang 196.11

PM7_Electron_Affinity_ev 0.537

PM7_Ionization_Energy_ev 9.346

PM7_Energy_Gap_ev 8.809

PM7_Global_Hardness_ev 4.4045

PM7_Global_Softness_ev 0.22704052673402203

PM7_Chemical_Potential_ev -4.9415

PM7_Electronigativity_ev 4.9415

PM7_Back_Donation_Energy_ev -1.101125

PM7_Electrophilicity_ev 2.7719857248268815

OPENEYE_Name (1~{S},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 ChEBI28516_s0;ChEBI28809;ChEBI38139;ChEBI38140;ChEBI44343

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28516_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28516_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28516_s0.sdf

Formula	C₁₀H₁₀O₂
MW	162.19
InChIKey	QPUHWUSUBHNZCG-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	-48.62468
PM7_Total_Energy_ev	-1953.29317
PM7_Electronic_Energy_ev	-10523.89662
PM7_Dipole_Debye	1.03988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.346
PM7_LUMO_Energy_ev	-0.537
PM7_COSMO_Area_square_ang	188.68
PM7_COSMO_Volue_cubic_ang	196.11
PM7_Electron_Affinity_ev	0.537
PM7_Ionization_Energy_ev	9.346
PM7_Energy_Gap_ev	8.809
PM7_Global_Hardness_ev	4.4045
PM7_Global_Softness_ev	0.22704052673402203
PM7_Chemical_Potential_ev	-4.9415
PM7_Electronigativity_ev	4.9415
PM7_Back_Donation_Energy_ev	-1.101125
PM7_Electrophilicity_ev	2.7719857248268815
OPENEYE_Name	(1~{S},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	ChEBI28516_s0;ChEBI28809;ChEBI38139;ChEBI38140;ChEBI44343
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28516_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28516_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28516_s0.sdf