CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06082_m1_p0_t0 (5642)

Formula C₁₃H₁₈Cl₂N₂O₃

MW 321.2

InChIKey GSKQMLGAUOTSKT-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.39

logP 2.5154

PSA 83.55

MR 80.0157

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.3225

PM7_Total_Energy_ev -3629.97255

PM7_Electronic_Energy_ev -25143.67917

PM7_Dipole_Debye 3.75186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.24

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 323.41

PM7_COSMO_Volue_cubic_ang 375.67

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 9.24

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -5.035

PM7_Electronigativity_ev 5.035

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 3.0144143876337695

OPENEYE_Name 4-[(2~{S})-2-amino-2-carboxy-ethyl]-~{N},~{N}-bis(2-chloroethyl)benzeneamine oxide

SMILES c1cc(ccc1CC(C(=O)O)N)[N+](CCCl)(CCCl)[O-]

Canonical_SMILES ClCC[N+](c1ccc(cc1)C[C@@H](C(=O)O)N)(CCCl)O

InChI 1/C13H18Cl2N2O3/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/f/h18H

InChI_3D 1S/C13H18Cl2N2O3/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12,20H,5-9,16H2/p+1/t12-/m0/s1

AuxInfo 1/1/N:1,2,3,4,11,12,9,10,8,5,6,13,7,19,20,14,15,17,18,16/E:(1,2)(3,4)(5,6)(7,8)(14,15)(18,19)/F:1,2,3,4,11,12,9,10,8,5,6,13,7,19,20,14,15,18,17,16/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:17+1,20-1/rA:38cCCCCCCCCCCCCCNN+O-OOClClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;;s9;s10;s7s8;s13;s6s9s10;s15;d7;s7;s11;s12;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;1,3.7604,0;-1,3.7604,0;2,3.7604,0;-2,3.7604,0;0,-2,0;0,-3,0;0,3.7604,0;0,4.7604,0;1.5,-2.866,0;1.5,-1.134,0;3,3.7604,0;-3,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;1,4.2604,0;1,3.2604,0;-1,3.2604,0;-1,4.2604,0;2,3.2604,0;2,4.2604,0;-2,3.2604,0;-2,4.2604,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;

Duplicates DB06082_m1_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06082_m1_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06082_m1_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06082_m1_p0_t0.sdf

Formula	C₁₃H₁₈Cl₂N₂O₃
MW	321.2
InChIKey	GSKQMLGAUOTSKT-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.39
logP	2.5154
PSA	83.55
MR	80.0157
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.3225
PM7_Total_Energy_ev	-3629.97255
PM7_Electronic_Energy_ev	-25143.67917
PM7_Dipole_Debye	3.75186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.24
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	323.41
PM7_COSMO_Volue_cubic_ang	375.67
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	9.24
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-5.035
PM7_Electronigativity_ev	5.035
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	3.0144143876337695
OPENEYE_Name	4-[(2~{S})-2-amino-2-carboxy-ethyl]-~{N},~{N}-bis(2-chloroethyl)benzeneamine oxide
SMILES	c1cc(ccc1CC(C(=O)O)N)[N+](CCCl)(CCCl)[O-]
Canonical_SMILES	ClCC[N+](c1ccc(cc1)C[C@@H](C(=O)O)N)(CCCl)O
InChI	1/C13H18Cl2N2O3/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/f/h18H
InChI_3D	1S/C13H18Cl2N2O3/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12,20H,5-9,16H2/p+1/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,4,11,12,9,10,8,5,6,13,7,19,20,14,15,17,18,16/E:(1,2)(3,4)(5,6)(7,8)(14,15)(18,19)/F:1,2,3,4,11,12,9,10,8,5,6,13,7,19,20,14,15,18,17,16/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:17+1,20-1/rA:38cCCCCCCCCCCCCCNN+O-OOClClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;;s9;s10;s7s8;s13;s6s9s10;s15;d7;s7;s11;s12;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;1,3.7604,0;-1,3.7604,0;2,3.7604,0;-2,3.7604,0;0,-2,0;0,-3,0;0,3.7604,0;0,4.7604,0;1.5,-2.866,0;1.5,-1.134,0;3,3.7604,0;-3,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;1,4.2604,0;1,3.2604,0;-1,3.2604,0;-1,4.2604,0;2,3.2604,0;2,4.2604,0;-2,3.2604,0;-2,4.2604,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;
Duplicates	DB06082_m1_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06082_m1_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06082_m1_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06082_m1_p0_t0.sdf