CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28091 (8014)

Formula C₁₁H₈O₂

MW 172.18

InChIKey OITQDWKMIPXGFL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.3579

PSA 37.3

MR 51.3585

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.03038

PM7_Total_Energy_ev -2049.15264

PM7_Electronic_Energy_ev -10908.63999

PM7_Dipole_Debye 2.91028

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -1.1

PM7_COSMO_Area_square_ang 193.57

PM7_COSMO_Volue_cubic_ang 199.59

PM7_Electron_Affinity_ev 1.1

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 7.703

PM7_Global_Hardness_ev 3.8515

PM7_Global_Softness_ev 0.2596391016487083

PM7_Chemical_Potential_ev -4.9515

PM7_Electronigativity_ev 4.9515

PM7_Back_Donation_Energy_ev -0.962875

PM7_Electrophilicity_ev 3.1828316564974686

OPENEYE_Name 1-hydroxynaphthalene-2-carbaldehyde

SMILES c1ccc2c(c1)ccc(c2O)C=O

Canonical_SMILES O=Cc1ccc2c(c1O)cccc2

InChI 1/C11H8O2/c12-7-9-6-5-8-3-1-2-4-10(8)11(9)13/h1-7,13H

InChI_3D 1S/C11H8O2/c12-7-9-6-5-8-3-1-2-4-10(8)11(9)13/h1-7,13H

AuxInfo 1/0/N:1,2,3,4,5,6,11,7,9,8,10,12,13/rA:21nCCCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;d11;s10;s1;s2;s3;s4;s5;s6;s11;s13;/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;5.2056,1.0084,0;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 ChEBI28091

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28091.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28091.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28091.sdf

Formula	C₁₁H₈O₂
MW	172.18
InChIKey	OITQDWKMIPXGFL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.3579
PSA	37.3
MR	51.3585
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.03038
PM7_Total_Energy_ev	-2049.15264
PM7_Electronic_Energy_ev	-10908.63999
PM7_Dipole_Debye	2.91028
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-1.1
PM7_COSMO_Area_square_ang	193.57
PM7_COSMO_Volue_cubic_ang	199.59
PM7_Electron_Affinity_ev	1.1
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	7.703
PM7_Global_Hardness_ev	3.8515
PM7_Global_Softness_ev	0.2596391016487083
PM7_Chemical_Potential_ev	-4.9515
PM7_Electronigativity_ev	4.9515
PM7_Back_Donation_Energy_ev	-0.962875
PM7_Electrophilicity_ev	3.1828316564974686
OPENEYE_Name	1-hydroxynaphthalene-2-carbaldehyde
SMILES	c1ccc2c(c1)ccc(c2O)C=O
Canonical_SMILES	O=Cc1ccc2c(c1O)cccc2
InChI	1/C11H8O2/c12-7-9-6-5-8-3-1-2-4-10(8)11(9)13/h1-7,13H
InChI_3D	1S/C11H8O2/c12-7-9-6-5-8-3-1-2-4-10(8)11(9)13/h1-7,13H
AuxInfo	1/0/N:1,2,3,4,5,6,11,7,9,8,10,12,13/rA:21nCCCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;d11;s10;s1;s2;s3;s4;s5;s6;s11;s13;/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;5.2056,1.0084,0;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	ChEBI28091
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28091.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28091.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28091.sdf