CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04584_p0_t1 (4893)

Formula C₉H₈NO₂

MW 162.17

InChIKey QBMQCMKHBNWZAJ-OUUYOISINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 1.4332

PSA 61.15

MR 46.3845

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.01894

PM7_Total_Energy_ev -1991.41836

PM7_Electronic_Energy_ev -9925.18946

PM7_Dipole_Debye 11.26721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.016

PM7_LUMO_Energy_ev 3.024

PM7_COSMO_Area_square_ang 192.14

PM7_COSMO_Volue_cubic_ang 197.34

PM7_Electron_Affinity_ev -3.024

PM7_Ionization_Energy_ev 5.016

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -0.996

PM7_Electronigativity_ev 0.996

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 0.12338507462686567

OPENEYE_Name 2-imino-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(=N)C(=O)[O-]

Canonical_SMILES N=C(C(=O)O)Cc1ccccc1

InChI 1/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,11,12)/p-1/fC9H8NO2/q-1

InChI_3D 1S/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,11,12)/b10-8-

AuxInfo 1/1/N:1,2,3,4,5,9,6,7,8,10,11,12/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:20nCCCCCCCCCNO-OHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s7;w7;s8;d8;s1;s2;s3;s4;s5;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;.866,4.5104,0;0,3.0104,0;-.866,4.5104,0;.866,5.5104,0;1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-1.299,4.2604,0;

Duplicates DB04584_p0_t1;DB04584_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04584_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04584_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04584_p0_t1.sdf

Formula	C₉H₈NO₂
MW	162.17
InChIKey	QBMQCMKHBNWZAJ-OUUYOISINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	1.4332
PSA	61.15
MR	46.3845
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.01894
PM7_Total_Energy_ev	-1991.41836
PM7_Electronic_Energy_ev	-9925.18946
PM7_Dipole_Debye	11.26721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.016
PM7_LUMO_Energy_ev	3.024
PM7_COSMO_Area_square_ang	192.14
PM7_COSMO_Volue_cubic_ang	197.34
PM7_Electron_Affinity_ev	-3.024
PM7_Ionization_Energy_ev	5.016
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-0.996
PM7_Electronigativity_ev	0.996
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	0.12338507462686567
OPENEYE_Name	2-imino-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(=N)C(=O)[O-]
Canonical_SMILES	N=C(C(=O)O)Cc1ccccc1
InChI	1/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,11,12)/p-1/fC9H8NO2/q-1
InChI_3D	1S/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,11,12)/b10-8-
AuxInfo	1/1/N:1,2,3,4,5,9,6,7,8,10,11,12/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:20nCCCCCCCCCNO-OHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s7;w7;s8;d8;s1;s2;s3;s4;s5;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;.866,4.5104,0;0,3.0104,0;-.866,4.5104,0;.866,5.5104,0;1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-1.299,4.2604,0;
Duplicates	DB04584_p0_t1;DB04584_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04584_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04584_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04584_p0_t1.sdf