CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04584_p7_t0 (4894)

Formula C₉H₉NO₂

MW 163.18

InChIKey YWIQQKOKNPPGDO-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP 0.354

PSA 64.94

MR 47.0769

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.34337

PM7_Total_Energy_ev -2002.14446

PM7_Electronic_Energy_ev -10091.90018

PM7_Dipole_Debye 12.21146

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.454

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 194.85

PM7_COSMO_Volue_cubic_ang 197.43

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 9.454

PM7_Energy_Gap_ev 8.701

PM7_Global_Hardness_ev 4.3505

PM7_Global_Softness_ev 0.22985863693828296

PM7_Chemical_Potential_ev -5.1035

PM7_Electronigativity_ev 5.1035

PM7_Back_Donation_Energy_ev -1.087625

PM7_Electrophilicity_ev 2.9934159579358695

OPENEYE_Name (~{Z})-2-azaniumyl-3-phenyl-prop-2-enoate

SMILES c1ccc(cc1)C=C(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+]/C(=Cc1ccccc1)/C(=O)O

InChI 1/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)/f/h10H

InChI_3D 1S/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)/p+1/b8-6-

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,10,11,12/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:21nCCCCCCCCCN+OO-HHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;s8;d9;s9;s1;s2;s3;s4;s5;s7;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-.866,4.2604,0;-.866,5.2604,0;-1.7321,3.7604,0;-1.7321,5.7604,0;0,5.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,4.0104,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;

Duplicates DB04584_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04584_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04584_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04584_p7_t0.sdf

Formula	C₉H₉NO₂
MW	163.18
InChIKey	YWIQQKOKNPPGDO-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	0.354
PSA	64.94
MR	47.0769
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.34337
PM7_Total_Energy_ev	-2002.14446
PM7_Electronic_Energy_ev	-10091.90018
PM7_Dipole_Debye	12.21146
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.454
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	194.85
PM7_COSMO_Volue_cubic_ang	197.43
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	9.454
PM7_Energy_Gap_ev	8.701
PM7_Global_Hardness_ev	4.3505
PM7_Global_Softness_ev	0.22985863693828296
PM7_Chemical_Potential_ev	-5.1035
PM7_Electronigativity_ev	5.1035
PM7_Back_Donation_Energy_ev	-1.087625
PM7_Electrophilicity_ev	2.9934159579358695
OPENEYE_Name	(~{Z})-2-azaniumyl-3-phenyl-prop-2-enoate
SMILES	c1ccc(cc1)C=C(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+]/C(=Cc1ccccc1)/C(=O)O
InChI	1/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)/f/h10H
InChI_3D	1S/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)/p+1/b8-6-
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,10,11,12/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:21nCCCCCCCCCN+OO-HHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;s8;d9;s9;s1;s2;s3;s4;s5;s7;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-.866,4.2604,0;-.866,5.2604,0;-1.7321,3.7604,0;-1.7321,5.7604,0;0,5.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,4.0104,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;
Duplicates	DB04584_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04584_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04584_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04584_p7_t0.sdf