CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12878_p0 (10642)

Formula C₁₀H₁₁ClN₂O₃

MW 242.66

InChIKey HQLHZNDJQSRKDT-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP 2.1884

PSA 106.41

MR 60.1441

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.05653

PM7_Total_Energy_ev -2902.43671

PM7_Electronic_Energy_ev -16926.4631

PM7_Dipole_Debye 0.87587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.089

PM7_LUMO_Energy_ev -0.92

PM7_COSMO_Area_square_ang 248.32

PM7_COSMO_Volue_cubic_ang 268.87

PM7_Electron_Affinity_ev 0.92

PM7_Ionization_Energy_ev 9.089

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -5.0045

PM7_Electronigativity_ev 5.0045

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 3.065861213122781

OPENEYE_Name (2~{S})-2-amino-4-(2-amino-4-chloro-phenyl)-4-oxo-butanoic acid

SMILES c1cc(cc(c1C(=O)CC(C(=O)O)N)N)Cl

Canonical_SMILES OC(=O)[C@H](CC(=O)c1ccc(cc1N)Cl)N

InChI 1/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)/f/h15H

InChI_3D 1S/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)/t8-/m0/s1

AuxInfo 1/1/N:2,1,3,9,6,4,5,10,7,8,16,11,12,13,14,15/E:(15,16)/F:2,1,3,9,6,4,5,10,7,8,16,11,12,13,15,14/rA:27cCCCCCCCCCCNNOOOClHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s7;s8s9;s5;s10;d7;d8;s8;s6;s1;s2;s3;s9;s9;s10;s11;s11;s12;s12;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.2321,-2.866,0;-.866,-1.5,0;-1.7321,-2,0;1.7328,-.0038,0;-2.5981,-2.5,0;.866,-1.5,0;-.2321,-2.866,0;-1.732,-3.7321,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,-1.067,0;-.616,-1.933,0;-1.9821,-1.567,0;1.7321,-.5038,0;2.1662,.2456,0;-3.0311,-2.25,0;-2.5981,-3,0;-1.482,-4.1651,0;

Duplicates DB12878_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12878_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12878_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12878_p0.sdf

Formula	C₁₀H₁₁ClN₂O₃
MW	242.66
InChIKey	HQLHZNDJQSRKDT-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	2.1884
PSA	106.41
MR	60.1441
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.05653
PM7_Total_Energy_ev	-2902.43671
PM7_Electronic_Energy_ev	-16926.4631
PM7_Dipole_Debye	0.87587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.089
PM7_LUMO_Energy_ev	-0.92
PM7_COSMO_Area_square_ang	248.32
PM7_COSMO_Volue_cubic_ang	268.87
PM7_Electron_Affinity_ev	0.92
PM7_Ionization_Energy_ev	9.089
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-5.0045
PM7_Electronigativity_ev	5.0045
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	3.065861213122781
OPENEYE_Name	(2~{S})-2-amino-4-(2-amino-4-chloro-phenyl)-4-oxo-butanoic acid
SMILES	c1cc(cc(c1C(=O)CC(C(=O)O)N)N)Cl
Canonical_SMILES	OC(=O)[C@H](CC(=O)c1ccc(cc1N)Cl)N
InChI	1/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)/f/h15H
InChI_3D	1S/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)/t8-/m0/s1
AuxInfo	1/1/N:2,1,3,9,6,4,5,10,7,8,16,11,12,13,14,15/E:(15,16)/F:2,1,3,9,6,4,5,10,7,8,16,11,12,13,15,14/rA:27cCCCCCCCCCCNNOOOClHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s7;s8s9;s5;s10;d7;d8;s8;s6;s1;s2;s3;s9;s9;s10;s11;s11;s12;s12;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.2321,-2.866,0;-.866,-1.5,0;-1.7321,-2,0;1.7328,-.0038,0;-2.5981,-2.5,0;.866,-1.5,0;-.2321,-2.866,0;-1.732,-3.7321,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,-1.067,0;-.616,-1.933,0;-1.9821,-1.567,0;1.7321,-.5038,0;2.1662,.2456,0;-3.0311,-2.25,0;-2.5981,-3,0;-1.482,-4.1651,0;
Duplicates	DB12878_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12878_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12878_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12878_p0.sdf