CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50428 (14399)

Formula C₁₂H₉NO₂

MW 199.21

InChIKey RSAZYXZUJROYKR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 2.1598

PSA 49.66

MR 58.847

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.64357

PM7_Total_Energy_ev -2370.40203

PM7_Electronic_Energy_ev -13031.30271

PM7_Dipole_Debye 2.71499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -1.824

PM7_COSMO_Area_square_ang 226.67

PM7_COSMO_Volue_cubic_ang 236.05

PM7_Electron_Affinity_ev 1.824

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 7.364

PM7_Global_Hardness_ev 3.682

PM7_Global_Softness_ev 0.27159152634437805

PM7_Chemical_Potential_ev -5.506

PM7_Electronigativity_ev 5.506

PM7_Back_Donation_Energy_ev -0.9205

PM7_Electrophilicity_ev 4.116789244975557

OPENEYE_Name 4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one

SMILES c1cc(ccc1N=C2C=CC(=O)C=C2)O

Canonical_SMILES O=C1C=C/C(=N/c2ccc(cc2)O)/C=C1

InChI 1/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H

InChI_3D 1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H

AuxInfo 1/0/N:1,2,7,8,3,4,9,10,5,11,6,12,13,15,14/E:(1,2)(3,4)(5,6)(7,8)/rA:24nCCCCCCCCCCCCNOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;s9s10;s5d11;d12;s6;s1;s2;s3;s4;s7;s8;s9;s10;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7306,-1.7475,0;.8631,-3.25,0;2.6012,-2.2501,0;1.7337,-3.7526,0;.866,-2.25,0;2.6071,-3.2552,0;0,-1.75,0;3.4731,-3.7552,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7299,-1.2475,0;.4297,-3.4994,0;3.0334,-1.9988,0;1.7322,-4.2526,0;-.433,3.2604,0;

Duplicates ChEBI50428

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50428.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50428.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50428.sdf

Formula	C₁₂H₉NO₂
MW	199.21
InChIKey	RSAZYXZUJROYKR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	2.1598
PSA	49.66
MR	58.847
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.64357
PM7_Total_Energy_ev	-2370.40203
PM7_Electronic_Energy_ev	-13031.30271
PM7_Dipole_Debye	2.71499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-1.824
PM7_COSMO_Area_square_ang	226.67
PM7_COSMO_Volue_cubic_ang	236.05
PM7_Electron_Affinity_ev	1.824
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	7.364
PM7_Global_Hardness_ev	3.682
PM7_Global_Softness_ev	0.27159152634437805
PM7_Chemical_Potential_ev	-5.506
PM7_Electronigativity_ev	5.506
PM7_Back_Donation_Energy_ev	-0.9205
PM7_Electrophilicity_ev	4.116789244975557
OPENEYE_Name	4-(4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one
SMILES	c1cc(ccc1N=C2C=CC(=O)C=C2)O
Canonical_SMILES	O=C1C=C/C(=N/c2ccc(cc2)O)/C=C1
InChI	1/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H
InChI_3D	1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H
AuxInfo	1/0/N:1,2,7,8,3,4,9,10,5,11,6,12,13,15,14/E:(1,2)(3,4)(5,6)(7,8)/rA:24nCCCCCCCCCCCCNOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;s9s10;s5d11;d12;s6;s1;s2;s3;s4;s7;s8;s9;s10;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7306,-1.7475,0;.8631,-3.25,0;2.6012,-2.2501,0;1.7337,-3.7526,0;.866,-2.25,0;2.6071,-3.2552,0;0,-1.75,0;3.4731,-3.7552,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7299,-1.2475,0;.4297,-3.4994,0;3.0334,-1.9988,0;1.7322,-4.2526,0;-.433,3.2604,0;
Duplicates	ChEBI50428
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50428.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50428.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50428.sdf