CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11397 (9160)

Formula C₄H₇Cl₂O₄P

MW 220.98

InChIKey OEBRKCOSUFCWJD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.6804

PSA 54.57

MR 42.3785

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.81258

PM7_Total_Energy_ev -2477.80836

PM7_Electronic_Energy_ev -10876.98602

PM7_Dipole_Debye 3.67844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.278

PM7_LUMO_Energy_ev -1.166

PM7_COSMO_Area_square_ang 214.23

PM7_COSMO_Volue_cubic_ang 218.06

PM7_Electron_Affinity_ev 1.166

PM7_Ionization_Energy_ev 9.278

PM7_Energy_Gap_ev 8.112

PM7_Global_Hardness_ev 4.056

PM7_Global_Softness_ev 0.2465483234714004

PM7_Chemical_Potential_ev -5.222

PM7_Electronigativity_ev 5.222

PM7_Back_Donation_Energy_ev -1.014

PM7_Electrophilicity_ev 3.3615981262327415

OPENEYE_Name 2,2-dichlorovinyl dimethyl phosphate

SMILES C(=C(Cl)Cl)OP(=O)(OC)OC

Canonical_SMILES COP(=O)(OC=C(Cl)Cl)OC

InChI 1/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3

InChI_3D 1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3

AuxInfo 1/0/N:3,4,1,2,10,11,5,7,8,6,9/E:(1,2)(5,6)(8,9)/rA:18nCCCCOOOOPClClHHHHHHH/rB:d1;;;;s1;s3;s4;d5s6s7s8;s2;s2;s1;s3;s3;s3;s4;s4;s4;/rC:;-.5,-.866,0;-3.5,.866,0;-1.5,2.866,0;-1.5,-.134,0;-.5,.866,0;-2.5,.866,0;-1.5,1.866,0;-1.5,.866,0;0,-1.7321,0;-1.5,-.866,0;.5,0,0;-3.5,1.366,0;-3.5,.366,0;-4,.866,0;-1,2.866,0;-2,2.866,0;-1.5,3.366,0;

Duplicates DB11397

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11397.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11397.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11397.sdf

Formula	C₄H₇Cl₂O₄P
MW	220.98
InChIKey	OEBRKCOSUFCWJD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.6804
PSA	54.57
MR	42.3785
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.81258
PM7_Total_Energy_ev	-2477.80836
PM7_Electronic_Energy_ev	-10876.98602
PM7_Dipole_Debye	3.67844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.278
PM7_LUMO_Energy_ev	-1.166
PM7_COSMO_Area_square_ang	214.23
PM7_COSMO_Volue_cubic_ang	218.06
PM7_Electron_Affinity_ev	1.166
PM7_Ionization_Energy_ev	9.278
PM7_Energy_Gap_ev	8.112
PM7_Global_Hardness_ev	4.056
PM7_Global_Softness_ev	0.2465483234714004
PM7_Chemical_Potential_ev	-5.222
PM7_Electronigativity_ev	5.222
PM7_Back_Donation_Energy_ev	-1.014
PM7_Electrophilicity_ev	3.3615981262327415
OPENEYE_Name	2,2-dichlorovinyl dimethyl phosphate
SMILES	C(=C(Cl)Cl)OP(=O)(OC)OC
Canonical_SMILES	COP(=O)(OC=C(Cl)Cl)OC
InChI	1/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3
InChI_3D	1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3
AuxInfo	1/0/N:3,4,1,2,10,11,5,7,8,6,9/E:(1,2)(5,6)(8,9)/rA:18nCCCCOOOOPClClHHHHHHH/rB:d1;;;;s1;s3;s4;d5s6s7s8;s2;s2;s1;s3;s3;s3;s4;s4;s4;/rC:;-.5,-.866,0;-3.5,.866,0;-1.5,2.866,0;-1.5,-.134,0;-.5,.866,0;-2.5,.866,0;-1.5,1.866,0;-1.5,.866,0;0,-1.7321,0;-1.5,-.866,0;.5,0,0;-3.5,1.366,0;-3.5,.366,0;-4,.866,0;-1,2.866,0;-2,2.866,0;-1.5,3.366,0;
Duplicates	DB11397
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11397.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11397.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11397.sdf