CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04317 (4627)

Formula C₄H₅Cl₂O₅P

MW 234.96

InChIKey IBGSKYLUHGAGLB-LTOSFFJONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 0.9379

PSA 104.64

MR 43.2189

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.20242

PM7_Total_Energy_ev -2747.18067

PM7_Electronic_Energy_ev -12364.59313

PM7_Dipole_Debye 3.42256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.006

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 203.58

PM7_COSMO_Volue_cubic_ang 218

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 10.006

PM7_Energy_Gap_ev 9.025

PM7_Global_Hardness_ev 4.5125

PM7_Global_Softness_ev 0.22160664819944598

PM7_Chemical_Potential_ev -5.4935

PM7_Electronigativity_ev 5.4935

PM7_Back_Donation_Energy_ev -1.128125

PM7_Electrophilicity_ev 3.3438827977839334

OPENEYE_Name 3,3-dichloro-2-(phosphonomethyl)prop-2-enoic acid

SMILES C(=C(Cl)Cl)(C(=O)O)CP(=O)(O)O

Canonical_SMILES ClC(=C(C(=O)O)CP(=O)(O)O)Cl

InChI 1/C4H5Cl2O5P/c5-3(6)2(4(7)8)1-12(9,10)11/h1H2,(H,7,8)(H2,9,10,11)/f/h7,9-10H

InChI_3D 1S/C4H5Cl2O5P/c5-3(6)2(4(7)8)1-12(9,10)11/h1H2,(H,7,8)(H2,9,10,11)

AuxInfo 1/1/N:4,1,2,3,11,12,5,7,6,8,9,10/E:(5,6)(7,8)(9,10,11)/F:4,1,2,3,11,12,7,5,8,9,6,10/E:(5,6)(9,10)/rA:17nCCCCOOOOOPClClHHHHH/rB:d1;s1;s1;d3;;s3;;;s4d6s8s9;s2;s2;s4;s4;s7;s8;s9;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1.866,1.2321,0;0,-1.7321,0;-.134,2.2321,0;-1.5,2.5981,0;-1,1.7321,0;1.5,.866,0;1.5,-.866,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;-.134,2.7321,0;-2,2.5981,0;

Duplicates DB04317

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04317.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04317.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04317.sdf

Formula	C₄H₅Cl₂O₅P
MW	234.96
InChIKey	IBGSKYLUHGAGLB-LTOSFFJONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	0.9379
PSA	104.64
MR	43.2189
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.20242
PM7_Total_Energy_ev	-2747.18067
PM7_Electronic_Energy_ev	-12364.59313
PM7_Dipole_Debye	3.42256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.006
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	203.58
PM7_COSMO_Volue_cubic_ang	218
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	10.006
PM7_Energy_Gap_ev	9.025
PM7_Global_Hardness_ev	4.5125
PM7_Global_Softness_ev	0.22160664819944598
PM7_Chemical_Potential_ev	-5.4935
PM7_Electronigativity_ev	5.4935
PM7_Back_Donation_Energy_ev	-1.128125
PM7_Electrophilicity_ev	3.3438827977839334
OPENEYE_Name	3,3-dichloro-2-(phosphonomethyl)prop-2-enoic acid
SMILES	C(=C(Cl)Cl)(C(=O)O)CP(=O)(O)O
Canonical_SMILES	ClC(=C(C(=O)O)CP(=O)(O)O)Cl
InChI	1/C4H5Cl2O5P/c5-3(6)2(4(7)8)1-12(9,10)11/h1H2,(H,7,8)(H2,9,10,11)/f/h7,9-10H
InChI_3D	1S/C4H5Cl2O5P/c5-3(6)2(4(7)8)1-12(9,10)11/h1H2,(H,7,8)(H2,9,10,11)
AuxInfo	1/1/N:4,1,2,3,11,12,5,7,6,8,9,10/E:(5,6)(7,8)(9,10,11)/F:4,1,2,3,11,12,7,5,8,9,6,10/E:(5,6)(9,10)/rA:17nCCCCOOOOOPClClHHHHH/rB:d1;s1;s1;d3;;s3;;;s4d6s8s9;s2;s2;s4;s4;s7;s8;s9;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1.866,1.2321,0;0,-1.7321,0;-.134,2.2321,0;-1.5,2.5981,0;-1,1.7321,0;1.5,.866,0;1.5,-.866,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;-.134,2.7321,0;-2,2.5981,0;
Duplicates	DB04317
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04317.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04317.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04317.sdf