CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104934_s0 (5129)

Formula C₁₃H₁₈Cl₂FN₂O₄P

MW 387.18

InChIKey AYBVVIKCDCRTOX-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.9089

PSA 80.84

MR 89.704

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.50503

PM7_Total_Energy_ev -4567.06462

PM7_Electronic_Energy_ev -32491.65114

PM7_Dipole_Debye 3.49424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 347.84

PM7_COSMO_Volue_cubic_ang 412.38

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 8.532

PM7_Global_Hardness_ev 4.266

PM7_Global_Softness_ev 0.23441162681669012

PM7_Chemical_Potential_ev -4.751

PM7_Electronigativity_ev 4.751

PM7_Back_Donation_Energy_ev -1.0665

PM7_Electrophilicity_ev 2.645569737458978

OPENEYE_Name (2~{S},4~{R},6~{S})-~{N},~{N}-bis(2-chloroethyl)-6-(4-fluorophenyl)-4-hydroperoxy-2-oxo-1,3,2$l^{5}-oxazaphosphinan-2-amine

SMILES c1cc(ccc1C2CC(NP(=O)(O2)N(CCCl)CCCl)OO)F

Canonical_SMILES ClCCN([P@@]1(=O)O[C@@H](C[C@H](N1)OO)c1ccc(cc1)F)CCCl

InChI 1/C13H18Cl2FN2O4P/c14-5-7-18(8-6-15)23(20)17-13(21-19)9-12(22-23)10-1-3-11(16)4-2-10/h1-4,12-13,19H,5-9H2,(H,17,20)/f/h17H

InChI_3D 1S/C13H18Cl2FN2O4P/c14-5-7-18(8-6-15)23(20)17-13(21-19)9-12(22-23)10-1-3-11(16)4-2-10/h1-4,12-13,19H,5-9H2,(H,17,20)/t12-,13+,23-/m0/s1

AuxInfo 1/1/N:1,2,3,4,12,13,10,11,7,5,6,8,9,22,23,20,14,15,18,16,19,17,21/E:(1,2)(3,4)(5,6)(7,8)(14,15)/F:m/E:m/rA:41cCCCCCCCCCCCCCNNOOOOFPClClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s7;;;s10;s11;s9;s10s11;;s8;;s9s18;s6;s14s15d16s17;s12;s13;s1;s2;s3;s4;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;/rC:-2.0603,-.2434,0;-2.3649,1.4646,0;-3.0498,-.4199,0;-3.3545,1.2881,0;-1.7228,.6979,0;-3.702,.3449,0;;0,1.0052,0;.8675,-.4975,0;1.7002,3.4159,0;3.3255,2.8171,0;1.0605,4.1844,0;4.311,2.9868,0;1.735,0,0;2.34,2.6473,0;2.7195,.8296,0;.8675,1.5129,0;1.1666,-2.2035,0;1.5095,-1.2642,0;-4.6864,.1693,0;1.735,1.0052,0;.4207,4.953,0;5.2964,3.1566,0;-1.7376,-.6254,0;-2.1941,1.9345,0;-3.2185,-.8906,0;-3.6755,1.6714,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4744,0;.5465,-.8808,0;1.3159,3.096,0;2.0845,3.7357,0;3.4104,2.3243,0;3.2406,3.3098,0;1.4447,4.5043,0;.6762,3.8645,0;4.3959,2.4941,0;4.2261,3.4796,0;2.1676,-.2506,0;1.4876,-2.5869,0;

Duplicates CHEMBL104934_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104934_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104934_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104934_s0.sdf

Formula	C₁₃H₁₈Cl₂FN₂O₄P
MW	387.18
InChIKey	AYBVVIKCDCRTOX-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.9089
PSA	80.84
MR	89.704
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.50503
PM7_Total_Energy_ev	-4567.06462
PM7_Electronic_Energy_ev	-32491.65114
PM7_Dipole_Debye	3.49424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	347.84
PM7_COSMO_Volue_cubic_ang	412.38
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	8.532
PM7_Global_Hardness_ev	4.266
PM7_Global_Softness_ev	0.23441162681669012
PM7_Chemical_Potential_ev	-4.751
PM7_Electronigativity_ev	4.751
PM7_Back_Donation_Energy_ev	-1.0665
PM7_Electrophilicity_ev	2.645569737458978
OPENEYE_Name	(2~{S},4~{R},6~{S})-~{N},~{N}-bis(2-chloroethyl)-6-(4-fluorophenyl)-4-hydroperoxy-2-oxo-1,3,2$l^{5}-oxazaphosphinan-2-amine
SMILES	c1cc(ccc1C2CC(NP(=O)(O2)N(CCCl)CCCl)OO)F
Canonical_SMILES	ClCCN([P@@]1(=O)O[C@@H](C[C@H](N1)OO)c1ccc(cc1)F)CCCl
InChI	1/C13H18Cl2FN2O4P/c14-5-7-18(8-6-15)23(20)17-13(21-19)9-12(22-23)10-1-3-11(16)4-2-10/h1-4,12-13,19H,5-9H2,(H,17,20)/f/h17H
InChI_3D	1S/C13H18Cl2FN2O4P/c14-5-7-18(8-6-15)23(20)17-13(21-19)9-12(22-23)10-1-3-11(16)4-2-10/h1-4,12-13,19H,5-9H2,(H,17,20)/t12-,13+,23-/m0/s1
AuxInfo	1/1/N:1,2,3,4,12,13,10,11,7,5,6,8,9,22,23,20,14,15,18,16,19,17,21/E:(1,2)(3,4)(5,6)(7,8)(14,15)/F:m/E:m/rA:41cCCCCCCCCCCCCCNNOOOOFPClClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s7;;;s10;s11;s9;s10s11;;s8;;s9s18;s6;s14s15d16s17;s12;s13;s1;s2;s3;s4;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;/rC:-2.0603,-.2434,0;-2.3649,1.4646,0;-3.0498,-.4199,0;-3.3545,1.2881,0;-1.7228,.6979,0;-3.702,.3449,0;;0,1.0052,0;.8675,-.4975,0;1.7002,3.4159,0;3.3255,2.8171,0;1.0605,4.1844,0;4.311,2.9868,0;1.735,0,0;2.34,2.6473,0;2.7195,.8296,0;.8675,1.5129,0;1.1666,-2.2035,0;1.5095,-1.2642,0;-4.6864,.1693,0;1.735,1.0052,0;.4207,4.953,0;5.2964,3.1566,0;-1.7376,-.6254,0;-2.1941,1.9345,0;-3.2185,-.8906,0;-3.6755,1.6714,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4744,0;.5465,-.8808,0;1.3159,3.096,0;2.0845,3.7357,0;3.4104,2.3243,0;3.2406,3.3098,0;1.4447,4.5043,0;.6762,3.8645,0;4.3959,2.4941,0;4.2261,3.4796,0;2.1676,-.2506,0;1.4876,-2.5869,0;
Duplicates	CHEMBL104934_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104934_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104934_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104934_s0.sdf