CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180899_t1 (96684)

Formula C₉H₉NO₂

MW 163.18

InChIKey CVRNOCMOIWZXEV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 2.1044

PSA 63.32

MR 46.9457

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.90309

PM7_Total_Energy_ev -2003.4314

PM7_Electronic_Energy_ev -10244.42701

PM7_Dipole_Debye 1.76466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 191.71

PM7_COSMO_Volue_cubic_ang 192.97

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -4.647

PM7_Electronigativity_ev 4.647

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 2.666001111111111

OPENEYE_Name (~{Z})-1-(2-aminophenyl)-3-hydroxy-prop-2-en-1-one

SMILES c1ccc(c(c1)C(=O)C=CO)N

Canonical_SMILES O/C=CC(=O)c1ccccc1N

InChI 1/C9H9NO2/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-6,11H,10H2

InChI_3D 1S/C9H9NO2/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-6,11H,10H2/b6-5-

AuxInfo 1/0/N:1,2,3,4,9,7,5,6,8,10,11,12/rA:21nCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;w7s8;s6;s7;d8;s1;s2;s3;s4;s7;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.467,1.995,0;1.735,2.0001,0;2.5995,1.4976,0;0,3.0104,0;4.3316,1.4925,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.4685,2.495,0;2.5981,.9976,0;-.433,3.2604,0;.433,3.2604,0;4.7653,1.7412,0;

Duplicates ChEBI180899_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180899_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180899_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180899_t1.sdf

Formula	C₉H₉NO₂
MW	163.18
InChIKey	CVRNOCMOIWZXEV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	2.1044
PSA	63.32
MR	46.9457
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.90309
PM7_Total_Energy_ev	-2003.4314
PM7_Electronic_Energy_ev	-10244.42701
PM7_Dipole_Debye	1.76466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	191.71
PM7_COSMO_Volue_cubic_ang	192.97
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-4.647
PM7_Electronigativity_ev	4.647
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	2.666001111111111
OPENEYE_Name	(~{Z})-1-(2-aminophenyl)-3-hydroxy-prop-2-en-1-one
SMILES	c1ccc(c(c1)C(=O)C=CO)N
Canonical_SMILES	O/C=CC(=O)c1ccccc1N
InChI	1/C9H9NO2/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-6,11H,10H2
InChI_3D	1S/C9H9NO2/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-6,11H,10H2/b6-5-
AuxInfo	1/0/N:1,2,3,4,9,7,5,6,8,10,11,12/rA:21nCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;w7s8;s6;s7;d8;s1;s2;s3;s4;s7;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.467,1.995,0;1.735,2.0001,0;2.5995,1.4976,0;0,3.0104,0;4.3316,1.4925,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.4685,2.495,0;2.5981,.9976,0;-.433,3.2604,0;.433,3.2604,0;4.7653,1.7412,0;
Duplicates	ChEBI180899_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180899_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180899_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180899_t1.sdf