CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11419 (9173)

Formula C₁₄H₁₄Cl₃O₆P

MW 415.59

InChIKey KULDXINYXFTXMO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 4.7525

PSA 84.78

MR 93.7985

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.52147

PM7_Total_Energy_ev -4658.89082

PM7_Electronic_Energy_ev -32083.81033

PM7_Dipole_Debye 9.83909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.264

PM7_LUMO_Energy_ev -1.391

PM7_COSMO_Area_square_ang 362.89

PM7_COSMO_Volue_cubic_ang 421.16

PM7_Electron_Affinity_ev 1.391

PM7_Ionization_Energy_ev 9.264

PM7_Energy_Gap_ev 7.873

PM7_Global_Hardness_ev 3.9365

PM7_Global_Softness_ev 0.2540327702273593

PM7_Chemical_Potential_ev -5.3275

PM7_Electronigativity_ev 5.3275

PM7_Back_Donation_Energy_ev -0.984125

PM7_Electrophilicity_ev 3.605011590245142

OPENEYE_Name bis(2-chloroethyl) (3-chloro-4-methyl-2-oxo-chromen-7-yl) phosphate

SMILES c1cc(cc2c1c(c(c(=O)o2)Cl)C)OP(=O)(OCCCl)OCCCl

Canonical_SMILES ClCCOP(=O)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCCCl

InChI 1/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3

InChI_3D 1S/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3

AuxInfo 1/0/N:10,2,1,13,14,11,12,3,7,6,4,5,8,9,23,24,22,15,16,19,20,17,18,21/E:(4,5)(6,7)(15,16)(20,21)/rA:38nCCCCCCCCCCCCCCOOOOOOPClClClHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s7;;;s11;s12;d9;;s5s9;s6;s11;s12;d16s18s19s20;s8;s13;s14;s1;s2;s3;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;-1.5272,4.8761,0;-3.5211,2.8702,0;-1.5301,5.8761,0;-4.5211,2.8672,0;4.3446,1.5014,0;-.5212,2.8791,0;2.6052,1.5109,0;-1.5182,1.8762,0;-1.5242,3.8761,0;-2.5212,2.8732,0;-1.5212,2.8761,0;4.3408,-.5059,0;-1.5331,6.8761,0;-5.5211,2.8642,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-1.0272,4.8776,0;-2.0271,4.8746,0;-3.5226,3.3702,0;-3.5196,2.3702,0;-1.0301,5.8776,0;-2.0301,5.8746,0;-4.5196,2.3672,0;-4.5226,3.3672,0;

Duplicates DB11419

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11419.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11419.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11419.sdf

Formula	C₁₄H₁₄Cl₃O₆P
MW	415.59
InChIKey	KULDXINYXFTXMO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	4.7525
PSA	84.78
MR	93.7985
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.52147
PM7_Total_Energy_ev	-4658.89082
PM7_Electronic_Energy_ev	-32083.81033
PM7_Dipole_Debye	9.83909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.264
PM7_LUMO_Energy_ev	-1.391
PM7_COSMO_Area_square_ang	362.89
PM7_COSMO_Volue_cubic_ang	421.16
PM7_Electron_Affinity_ev	1.391
PM7_Ionization_Energy_ev	9.264
PM7_Energy_Gap_ev	7.873
PM7_Global_Hardness_ev	3.9365
PM7_Global_Softness_ev	0.2540327702273593
PM7_Chemical_Potential_ev	-5.3275
PM7_Electronigativity_ev	5.3275
PM7_Back_Donation_Energy_ev	-0.984125
PM7_Electrophilicity_ev	3.605011590245142
OPENEYE_Name	bis(2-chloroethyl) (3-chloro-4-methyl-2-oxo-chromen-7-yl) phosphate
SMILES	c1cc(cc2c1c(c(c(=O)o2)Cl)C)OP(=O)(OCCCl)OCCCl
Canonical_SMILES	ClCCOP(=O)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCCCl
InChI	1/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3
InChI_3D	1S/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3
AuxInfo	1/0/N:10,2,1,13,14,11,12,3,7,6,4,5,8,9,23,24,22,15,16,19,20,17,18,21/E:(4,5)(6,7)(15,16)(20,21)/rA:38nCCCCCCCCCCCCCCOOOOOOPClClClHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s7;;;s11;s12;d9;;s5s9;s6;s11;s12;d16s18s19s20;s8;s13;s14;s1;s2;s3;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;-1.5272,4.8761,0;-3.5211,2.8702,0;-1.5301,5.8761,0;-4.5211,2.8672,0;4.3446,1.5014,0;-.5212,2.8791,0;2.6052,1.5109,0;-1.5182,1.8762,0;-1.5242,3.8761,0;-2.5212,2.8732,0;-1.5212,2.8761,0;4.3408,-.5059,0;-1.5331,6.8761,0;-5.5211,2.8642,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-1.0272,4.8776,0;-2.0271,4.8746,0;-3.5226,3.3702,0;-3.5196,2.3702,0;-1.0301,5.8776,0;-2.0301,5.8746,0;-4.5196,2.3672,0;-4.5226,3.3672,0;
Duplicates	DB11419
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11419.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11419.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11419.sdf