CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28395 (8195)

Formula C₁₂H₁₀O₂

MW 186.21

InChIKey ARGFAPRYULRPAN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 26

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 1.28

logP 1.9202

PSA 40.46

MR 54.0896

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.55083

PM7_Total_Energy_ev -2198.67137

PM7_Electronic_Energy_ev -12787.57994

PM7_Dipole_Debye 1.11865

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.702

PM7_LUMO_Energy_ev -0.838

PM7_COSMO_Area_square_ang 205.69

PM7_COSMO_Volue_cubic_ang 217.86

PM7_Electron_Affinity_ev 0.838

PM7_Ionization_Energy_ev 8.702

PM7_Energy_Gap_ev 7.864

PM7_Global_Hardness_ev 3.932

PM7_Global_Softness_ev 0.254323499491353

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -0.983

PM7_Electrophilicity_ev 2.893298575788403

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

SMILES c1cc2cccc3c2c(c1)C(C3O)O

Canonical_SMILES O[C@H]1[C@H](O)c2c3c1cccc3ccc2

InChI 1/C12H10O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6,11-14H

InChI_3D 1S/C12H10O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6,11-14H/t11-,12-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,10,8,11,12,13,14/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/rA:24cCCCCCCCCCCCCOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;s10s11;s11;s12;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;/rC:;3.4805,-.0074,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5184,0;2.6132,1.498,0;.8761,2.5245,0;2.6262,2.5061,0;-.1239,2.5316,0;2.6375,3.506,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4337,1.2576,0;3.9176,1.2517,0;.8805,3.0245,0;3.1262,2.5,0;-.3708,2.9664,0;2.2073,3.7609,0;

Duplicates ChEBI28395

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28395.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28395.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28395.sdf

Formula	C₁₂H₁₀O₂
MW	186.21
InChIKey	ARGFAPRYULRPAN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	26
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	1.28
logP	1.9202
PSA	40.46
MR	54.0896
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.55083
PM7_Total_Energy_ev	-2198.67137
PM7_Electronic_Energy_ev	-12787.57994
PM7_Dipole_Debye	1.11865
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.702
PM7_LUMO_Energy_ev	-0.838
PM7_COSMO_Area_square_ang	205.69
PM7_COSMO_Volue_cubic_ang	217.86
PM7_Electron_Affinity_ev	0.838
PM7_Ionization_Energy_ev	8.702
PM7_Energy_Gap_ev	7.864
PM7_Global_Hardness_ev	3.932
PM7_Global_Softness_ev	0.254323499491353
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-0.983
PM7_Electrophilicity_ev	2.893298575788403
OPENEYE_Name	(1~{R},2~{R})-1,2-dihydroacenaphthylene-1,2-diol
SMILES	c1cc2cccc3c2c(c1)C(C3O)O
Canonical_SMILES	O[C@H]1[C@H](O)c2c3c1cccc3ccc2
InChI	1/C12H10O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6,11-14H
InChI_3D	1S/C12H10O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6,11-14H/t11-,12-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,10,8,11,12,13,14/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/rA:24cCCCCCCCCCCCCOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;s10s11;s11;s12;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;/rC:;3.4805,-.0074,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5184,0;2.6132,1.498,0;.8761,2.5245,0;2.6262,2.5061,0;-.1239,2.5316,0;2.6375,3.506,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4337,1.2576,0;3.9176,1.2517,0;.8805,3.0245,0;3.1262,2.5,0;-.3708,2.9664,0;2.2073,3.7609,0;
Duplicates	ChEBI28395
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28395.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28395.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28395.sdf