CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05668 (5536)

Formula C₄H₁₁Cl₂N₂O₂P

MW 221.02

InChIKey BKCJZNIZRWYHBN-XRCGAZDNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 1.5254

PSA 71.17

MR 46.3627

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.37732

PM7_Total_Energy_ev -2314.08219

PM7_Electronic_Energy_ev -10726.79273

PM7_Dipole_Debye 4.18985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.249

PM7_LUMO_Energy_ev 0.048

PM7_COSMO_Area_square_ang 229.46

PM7_COSMO_Volue_cubic_ang 231.94

PM7_Electron_Affinity_ev -0.048

PM7_Ionization_Energy_ev 9.249

PM7_Energy_Gap_ev 9.297

PM7_Global_Hardness_ev 4.6485

PM7_Global_Softness_ev 0.21512315800795956

PM7_Chemical_Potential_ev -4.6005

PM7_Electronigativity_ev 4.6005

PM7_Back_Donation_Energy_ev -1.162125

PM7_Electrophilicity_ev 2.276497821878025

OPENEYE_Name bis(2-chloroethylamino)phosphinic acid

SMILES C(CCl)NP(=O)(NCCCl)O

Canonical_SMILES ClCCNP(=O)(NCCCl)O

InChI 1/C4H11Cl2N2O2P/c5-1-3-7-11(9,10)8-4-2-6/h1-4H2,(H3,7,8,9,10)/f/h7-9H

InChI_3D 1S/C4H11Cl2N2O2P/c5-1-3-7-11(9,10)8-4-2-6/h1-4H2,(H3,7,8,9,10)

AuxInfo 1/1/N:3,4,1,2,10,11,5,6,7,8,9/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:3,4,1,2,10,11,5,6,8,7,9/E:(1,2)(3,4)(5,6)(7,8)/rA:22nCCCCNNOOPClClHHHHHHHHHHH/rB:;s1;s2;s1;s2;;;s5s6d7s8;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s8;/rC:;-3.2321,-.866,0;1,0,0;-4.0981,-1.366,0;-1,0,0;-2.366,-.366,0;-.634,-1.366,0;-2,-1.7321,0;-1.5,-.866,0;2,0,0;-4.9641,-1.866,0;0,-.5,0;0,.5,0;-2.9821,-1.299,0;-3.4821,-.433,0;1,-.5,0;1,.5,0;-3.8481,-1.799,0;-4.3481,-.933,0;-1.25,.433,0;-2.366,.134,0;-1.75,-2.1651,0;

Duplicates DB05668

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05668.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05668.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05668.sdf

Formula	C₄H₁₁Cl₂N₂O₂P
MW	221.02
InChIKey	BKCJZNIZRWYHBN-XRCGAZDNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	1.5254
PSA	71.17
MR	46.3627
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.37732
PM7_Total_Energy_ev	-2314.08219
PM7_Electronic_Energy_ev	-10726.79273
PM7_Dipole_Debye	4.18985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.249
PM7_LUMO_Energy_ev	0.048
PM7_COSMO_Area_square_ang	229.46
PM7_COSMO_Volue_cubic_ang	231.94
PM7_Electron_Affinity_ev	-0.048
PM7_Ionization_Energy_ev	9.249
PM7_Energy_Gap_ev	9.297
PM7_Global_Hardness_ev	4.6485
PM7_Global_Softness_ev	0.21512315800795956
PM7_Chemical_Potential_ev	-4.6005
PM7_Electronigativity_ev	4.6005
PM7_Back_Donation_Energy_ev	-1.162125
PM7_Electrophilicity_ev	2.276497821878025
OPENEYE_Name	bis(2-chloroethylamino)phosphinic acid
SMILES	C(CCl)NP(=O)(NCCCl)O
Canonical_SMILES	ClCCNP(=O)(NCCCl)O
InChI	1/C4H11Cl2N2O2P/c5-1-3-7-11(9,10)8-4-2-6/h1-4H2,(H3,7,8,9,10)/f/h7-9H
InChI_3D	1S/C4H11Cl2N2O2P/c5-1-3-7-11(9,10)8-4-2-6/h1-4H2,(H3,7,8,9,10)
AuxInfo	1/1/N:3,4,1,2,10,11,5,6,7,8,9/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:3,4,1,2,10,11,5,6,8,7,9/E:(1,2)(3,4)(5,6)(7,8)/rA:22nCCCCNNOOPClClHHHHHHHHHHH/rB:;s1;s2;s1;s2;;;s5s6d7s8;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s8;/rC:;-3.2321,-.866,0;1,0,0;-4.0981,-1.366,0;-1,0,0;-2.366,-.366,0;-.634,-1.366,0;-2,-1.7321,0;-1.5,-.866,0;2,0,0;-4.9641,-1.866,0;0,-.5,0;0,.5,0;-2.9821,-1.299,0;-3.4821,-.433,0;1,-.5,0;1,.5,0;-3.8481,-1.799,0;-4.3481,-.933,0;-1.25,.433,0;-2.366,.134,0;-1.75,-2.1651,0;
Duplicates	DB05668
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05668.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05668.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05668.sdf