CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11473_s0 (9218)

Formula C₄H₈Cl₃O₄P

MW 257.44

InChIKey NFACJZMKEDPNKN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.1609

PSA 65.57

MR 47.7633

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.3094

PM7_Total_Energy_ev -2757.83618

PM7_Electronic_Energy_ev -13440.15712

PM7_Dipole_Debye 2.32025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.982

PM7_LUMO_Energy_ev -0.947

PM7_COSMO_Area_square_ang 218.31

PM7_COSMO_Volue_cubic_ang 242.62

PM7_Electron_Affinity_ev 0.947

PM7_Ionization_Energy_ev 9.982

PM7_Energy_Gap_ev 9.035

PM7_Global_Hardness_ev 4.5175

PM7_Global_Softness_ev 0.22136137244050913

PM7_Chemical_Potential_ev -5.4645

PM7_Electronigativity_ev 5.4645

PM7_Back_Donation_Energy_ev -1.129375

PM7_Electrophilicity_ev 3.3050094355285005

OPENEYE_Name (1~{S})-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol

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

Canonical_SMILES COP(=O)([C@@H](C(Cl)(Cl)Cl)O)OC

InChI 1/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3

InChI_3D 1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3/t3-/m0/s1

AuxInfo 1/0/N:1,2,3,4,10,11,12,6,5,7,8,9/E:(1,2)(5,6,7)(10,11)/rA:20cCCCCOOOOPClClClHHHHHHHH/rB:;;s3;;s3;s1;s2;s3d5s7s8;s4;s4;s4;s1;s1;s1;s2;s2;s2;s3;s6;/rC:;2,2,0;-1,2,0;-2,2,0;0,3,0;-1,3,0;0,1,0;1,2,0;0,2,0;-2,1,0;-2,3,0;-3,2,0;.5,0,0;0,-.5,0;-.5,0,0;2,1.5,0;2,2.5,0;2.5,2,0;-1,1.5,0;-1.433,3.25,0;

Duplicates DB11473_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11473_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11473_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11473_s0.sdf

Formula	C₄H₈Cl₃O₄P
MW	257.44
InChIKey	NFACJZMKEDPNKN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.1609
PSA	65.57
MR	47.7633
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.3094
PM7_Total_Energy_ev	-2757.83618
PM7_Electronic_Energy_ev	-13440.15712
PM7_Dipole_Debye	2.32025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.982
PM7_LUMO_Energy_ev	-0.947
PM7_COSMO_Area_square_ang	218.31
PM7_COSMO_Volue_cubic_ang	242.62
PM7_Electron_Affinity_ev	0.947
PM7_Ionization_Energy_ev	9.982
PM7_Energy_Gap_ev	9.035
PM7_Global_Hardness_ev	4.5175
PM7_Global_Softness_ev	0.22136137244050913
PM7_Chemical_Potential_ev	-5.4645
PM7_Electronigativity_ev	5.4645
PM7_Back_Donation_Energy_ev	-1.129375
PM7_Electrophilicity_ev	3.3050094355285005
OPENEYE_Name	(1~{S})-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol
SMILES	COP(=O)(C(C(Cl)(Cl)Cl)O)OC
Canonical_SMILES	COP(=O)([C@@H](C(Cl)(Cl)Cl)O)OC
InChI	1/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3
InChI_3D	1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3/t3-/m0/s1
AuxInfo	1/0/N:1,2,3,4,10,11,12,6,5,7,8,9/E:(1,2)(5,6,7)(10,11)/rA:20cCCCCOOOOPClClClHHHHHHHH/rB:;;s3;;s3;s1;s2;s3d5s7s8;s4;s4;s4;s1;s1;s1;s2;s2;s2;s3;s6;/rC:;2,2,0;-1,2,0;-2,2,0;0,3,0;-1,3,0;0,1,0;1,2,0;0,2,0;-2,1,0;-2,3,0;-3,2,0;.5,0,0;0,-.5,0;-.5,0,0;2,1.5,0;2,2.5,0;2.5,2,0;-1,1.5,0;-1.433,3.25,0;
Duplicates	DB11473_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11473_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11473_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11473_s0.sdf