CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35005 (11416)

Formula C₁₀H₉Cl₄O₄P

MW 365.96

InChIKey UBCKGWBNUIFUST-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

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 4.86

logP 5.6015

PSA 54.57

MR 77.8915

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.88479

PM7_Total_Energy_ev -3775.79247

PM7_Electronic_Energy_ev -23390.82978

PM7_Dipole_Debye 3.27028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.456

PM7_LUMO_Energy_ev -1.422

PM7_COSMO_Area_square_ang 303.99

PM7_COSMO_Volue_cubic_ang 360.74

PM7_Electron_Affinity_ev 1.422

PM7_Ionization_Energy_ev 9.456

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -5.439

PM7_Electronigativity_ev 5.439

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 3.6821908140403288

OPENEYE_Name [(~{Z})-2-chloro-1-(2,4,5-trichlorophenyl)vinyl] dimethyl phosphate

SMILES c1c(c(cc(c1Cl)Cl)Cl)C(=CCl)OP(=O)(OC)OC

Canonical_SMILES Cl/C=C(/c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC

InChI 1/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3

InChI_3D 1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5-

AuxInfo 1/0/N:9,10,1,2,7,3,5,4,6,8,19,17,16,18,11,13,14,12,15/E:(1,2)(16,17)/rA:28nCCCCCCCCCCOOOOPClClClClHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3w7;;;;s8;s9;s10;d11s12s13s14;s4;s5;s6;s7;s1;s2;s7;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,-1.5,0;0,-1,0;.866,-4.5,0;2.866,-2.5,0;-.134,-2.5,0;.866,-1.5,0;.866,-3.5,0;1.866,-2.5,0;.866,-2.5,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.7321,-1,0;-1.3001,.2469,0;1.3012,1.7514,0;-.866,-2,0;.366,-4.5,0;.866,-5,0;1.366,-4.5,0;2.866,-2,0;2.866,-3,0;3.366,-2.5,0;

Duplicates ChEBI35005

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35005.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35005.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35005.sdf

Formula	C₁₀H₉Cl₄O₄P
MW	365.96
InChIKey	UBCKGWBNUIFUST-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
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	4.86
logP	5.6015
PSA	54.57
MR	77.8915
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.88479
PM7_Total_Energy_ev	-3775.79247
PM7_Electronic_Energy_ev	-23390.82978
PM7_Dipole_Debye	3.27028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.456
PM7_LUMO_Energy_ev	-1.422
PM7_COSMO_Area_square_ang	303.99
PM7_COSMO_Volue_cubic_ang	360.74
PM7_Electron_Affinity_ev	1.422
PM7_Ionization_Energy_ev	9.456
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-5.439
PM7_Electronigativity_ev	5.439
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	3.6821908140403288
OPENEYE_Name	[(~{Z})-2-chloro-1-(2,4,5-trichlorophenyl)vinyl] dimethyl phosphate
SMILES	c1c(c(cc(c1Cl)Cl)Cl)C(=CCl)OP(=O)(OC)OC
Canonical_SMILES	Cl/C=C(/c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC
InChI	1/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3
InChI_3D	1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5-
AuxInfo	1/0/N:9,10,1,2,7,3,5,4,6,8,19,17,16,18,11,13,14,12,15/E:(1,2)(16,17)/rA:28nCCCCCCCCCCOOOOPClClClClHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3w7;;;;s8;s9;s10;d11s12s13s14;s4;s5;s6;s7;s1;s2;s7;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,-1.5,0;0,-1,0;.866,-4.5,0;2.866,-2.5,0;-.134,-2.5,0;.866,-1.5,0;.866,-3.5,0;1.866,-2.5,0;.866,-2.5,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.7321,-1,0;-1.3001,.2469,0;1.3012,1.7514,0;-.866,-2,0;.366,-4.5,0;.866,-5,0;1.366,-4.5,0;2.866,-2,0;2.866,-3,0;3.366,-2.5,0;
Duplicates	ChEBI35005
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35005.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35005.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35005.sdf