CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180899_t0 (96683)

Formula C₉H₉NO₂

MW 163.18

InChIKey IDWFMUPAEMSFNQ-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 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 1.6217

PSA 60.16

MR 46.0479

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.77843

PM7_Total_Energy_ev -2003.40885

PM7_Electronic_Energy_ev -10150.97214

PM7_Dipole_Debye 3.89469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -0.738

PM7_COSMO_Area_square_ang 194.28

PM7_COSMO_Volue_cubic_ang 195.01

PM7_Electron_Affinity_ev 0.738

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -4.809

PM7_Electronigativity_ev 4.809

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 2.8403931466470156

OPENEYE_Name 3-(2-aminophenyl)-3-oxo-propanal

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

Canonical_SMILES O=CCC(=O)c1ccccc1N

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

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

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;s7s8;s6;d7;d8;s1;s2;s3;s4;s7;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4641,.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;3.4626,.495,0;2.8508,1.9299,0;2.3483,1.0653,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI180899_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180899_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180899_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180899_t0.sdf

Formula	C₉H₉NO₂
MW	163.18
InChIKey	IDWFMUPAEMSFNQ-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	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	1.6217
PSA	60.16
MR	46.0479
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.77843
PM7_Total_Energy_ev	-2003.40885
PM7_Electronic_Energy_ev	-10150.97214
PM7_Dipole_Debye	3.89469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-0.738
PM7_COSMO_Area_square_ang	194.28
PM7_COSMO_Volue_cubic_ang	195.01
PM7_Electron_Affinity_ev	0.738
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-4.809
PM7_Electronigativity_ev	4.809
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	2.8403931466470156
OPENEYE_Name	3-(2-aminophenyl)-3-oxo-propanal
SMILES	c1ccc(c(c1)C(=O)CC=O)N
Canonical_SMILES	O=CCC(=O)c1ccccc1N
InChI	1/C9H9NO2/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4,6H,5,10H2
InChI_3D	1S/C9H9NO2/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4,6H,5,10H2
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;s7s8;s6;d7;d8;s1;s2;s3;s4;s7;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4641,.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;3.4626,.495,0;2.8508,1.9299,0;2.3483,1.0653,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI180899_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180899_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180899_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180899_t0.sdf