CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12878_p7 (10643)

Formula C₁₀H₁₁ClN₂O₃

MW 242.66

InChIKey HQLHZNDJQSRKDT-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.67

logP 0.7713

PSA 108.03

MR 61.4018

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.96737

PM7_Total_Energy_ev -2901.40723

PM7_Electronic_Energy_ev -16920.29508

PM7_Dipole_Debye 11.09735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 247.19

PM7_COSMO_Volue_cubic_ang 263.89

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 2.898575

OPENEYE_Name (2~{S})-4-(2-amino-4-chloro-phenyl)-2-azaniumyl-4-oxo-butanoate

SMILES c1cc(cc(c1C(=O)CC(C(=O)[O-])[NH3+])N)Cl

Canonical_SMILES OC(=O)[C@H](CC(=O)c1ccc(cc1N)Cl)[NH3+]

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/h13H

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)/p+1/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:m/E:m/rA:27cCCCCCCCCCCNN+OOO-ClHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s7;s8s9;s5;s10;d7;d8;s8;s6;s1;s2;s3;s9;s9;s10;s11;s11;s12;s12;s12;/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;-2.3481,-2.933,0;-2.8481,-2.067,0;-3.0311,-2.75,0;

Duplicates DB12878_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12878_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12878_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12878_p7.sdf

Formula	C₁₀H₁₁ClN₂O₃
MW	242.66
InChIKey	HQLHZNDJQSRKDT-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.67
logP	0.7713
PSA	108.03
MR	61.4018
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.96737
PM7_Total_Energy_ev	-2901.40723
PM7_Electronic_Energy_ev	-16920.29508
PM7_Dipole_Debye	11.09735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	247.19
PM7_COSMO_Volue_cubic_ang	263.89
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	2.898575
OPENEYE_Name	(2~{S})-4-(2-amino-4-chloro-phenyl)-2-azaniumyl-4-oxo-butanoate
SMILES	c1cc(cc(c1C(=O)CC(C(=O)[O-])[NH3+])N)Cl
Canonical_SMILES	OC(=O)[C@H](CC(=O)c1ccc(cc1N)Cl)[NH3+]
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/h13H
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)/p+1/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:m/E:m/rA:27cCCCCCCCCCCNN+OOO-ClHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s7;s8s9;s5;s10;d7;d8;s8;s6;s1;s2;s3;s9;s9;s10;s11;s11;s12;s12;s12;/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;-2.3481,-2.933,0;-2.8481,-2.067,0;-3.0311,-2.75,0;
Duplicates	DB12878_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12878_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12878_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12878_p7.sdf