CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8163_s0 (3643)

Formula C₄H₁₁Cl₂N₂O₂P

MW 221.02

InChIKey RJXQSIKBGKVNRT-HDAMEQSMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 1.5254

PSA 76.37

MR 46.3627

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.83604

PM7_Total_Energy_ev -2314.14542

PM7_Electronic_Energy_ev -11319.46856

PM7_Dipole_Debye 4.17367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev 0.132

PM7_COSMO_Area_square_ang 213.94

PM7_COSMO_Volue_cubic_ang 229.34

PM7_Electron_Affinity_ev -0.132

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 9.072

PM7_Global_Hardness_ev 4.536

PM7_Global_Softness_ev 0.2204585537918871

PM7_Chemical_Potential_ev -4.404

PM7_Electronigativity_ev 4.404

PM7_Back_Donation_Energy_ev -1.134

PM7_Electrophilicity_ev 2.137920634920635

OPENEYE_Name amino-[bis(2-chloroethyl)amino]phosphinic acid

SMILES C(CCl)N(CCCl)P(=O)(N)O

Canonical_SMILES ClCCN([P@](=O)(O)N)CCCl

InChI 1/C4H11Cl2N2O2P/c5-1-3-8(4-2-6)11(7,9)10/h1-4H2,(H3,7,9,10)/f/h9H,7H2

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

AuxInfo 1/1/N:3,4,1,2,10,11,5,6,7,8,9/E:(1,2)(3,4)(5,6)(9,10)/F:3,4,1,2,10,11,5,6,8,7,9/E:(1,2)(3,4)(5,6)/rA:22cCCCCNNOOPClClHHHHHHHHHHH/rB:;s1;s2;;s1s2;;;s5s6d7s8;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s8;/rC:;-1.5,.866,0;1,0,0;-2,1.7321,0;-2,-1.7321,0;-1,0,0;-.634,-1.366,0;-2.366,-.366,0;-1.5,-.866,0;2,0,0;-2.5,2.5981,0;0,-.5,0;0,.5,0;-1.933,.616,0;-1.067,1.116,0;1,-.5,0;1,.5,0;-2.433,1.4821,0;-1.567,1.9821,0;-2.5,-1.7321,0;-1.75,-2.1651,0;-2.799,-.616,0;

Duplicates ChEBI8163_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8163_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8163_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8163_s0.sdf

Formula	C₄H₁₁Cl₂N₂O₂P
MW	221.02
InChIKey	RJXQSIKBGKVNRT-HDAMEQSMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	1.5254
PSA	76.37
MR	46.3627
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.83604
PM7_Total_Energy_ev	-2314.14542
PM7_Electronic_Energy_ev	-11319.46856
PM7_Dipole_Debye	4.17367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	0.132
PM7_COSMO_Area_square_ang	213.94
PM7_COSMO_Volue_cubic_ang	229.34
PM7_Electron_Affinity_ev	-0.132
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	9.072
PM7_Global_Hardness_ev	4.536
PM7_Global_Softness_ev	0.2204585537918871
PM7_Chemical_Potential_ev	-4.404
PM7_Electronigativity_ev	4.404
PM7_Back_Donation_Energy_ev	-1.134
PM7_Electrophilicity_ev	2.137920634920635
OPENEYE_Name	amino-[bis(2-chloroethyl)amino]phosphinic acid
SMILES	C(CCl)N(CCCl)P(=O)(N)O
Canonical_SMILES	ClCCN([P@](=O)(O)N)CCCl
InChI	1/C4H11Cl2N2O2P/c5-1-3-8(4-2-6)11(7,9)10/h1-4H2,(H3,7,9,10)/f/h9H,7H2
InChI_3D	1S/C4H11Cl2N2O2P/c5-1-3-8(4-2-6)11(7,9)10/h1-4H2,(H3,7,9,10)
AuxInfo	1/1/N:3,4,1,2,10,11,5,6,7,8,9/E:(1,2)(3,4)(5,6)(9,10)/F:3,4,1,2,10,11,5,6,8,7,9/E:(1,2)(3,4)(5,6)/rA:22cCCCCNNOOPClClHHHHHHHHHHH/rB:;s1;s2;;s1s2;;;s5s6d7s8;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s8;/rC:;-1.5,.866,0;1,0,0;-2,1.7321,0;-2,-1.7321,0;-1,0,0;-.634,-1.366,0;-2.366,-.366,0;-1.5,-.866,0;2,0,0;-2.5,2.5981,0;0,-.5,0;0,.5,0;-1.933,.616,0;-1.067,1.116,0;1,-.5,0;1,.5,0;-2.433,1.4821,0;-1.567,1.9821,0;-2.5,-1.7321,0;-1.75,-2.1651,0;-2.799,-.616,0;
Duplicates	ChEBI8163_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8163_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8163_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8163_s0.sdf