CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104933_s0 (5128)

Formula C₁₅H₂₃Cl₂N₂O₄P

MW 397.24

InChIKey WVMHPMTVIIPGGG-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 10

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 3.42

logP 4.0299

PSA 80.84

MR 99.36

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.62391

PM7_Total_Energy_ev -4414.88985

PM7_Electronic_Energy_ev -34083.05165

PM7_Dipole_Debye 4.0491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -0.089

PM7_COSMO_Area_square_ang 374.74

PM7_COSMO_Volue_cubic_ang 450.97

PM7_Electron_Affinity_ev 0.089

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 8.848

PM7_Global_Hardness_ev 4.424

PM7_Global_Softness_ev 0.22603978300180833

PM7_Chemical_Potential_ev -4.513

PM7_Electronigativity_ev 4.513

PM7_Back_Donation_Energy_ev -1.106

PM7_Electrophilicity_ev 2.3018952305605787

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

SMILES c1ccc(cc1)CCC2CC(NP(=O)(O2)N(CCCl)CCCl)OO

Canonical_SMILES ClCCN([P@@]1(=O)O[C@H](CCc2ccccc2)C[C@H](N1)OO)CCCl

InChI 1/C15H23Cl2N2O4P/c16-8-10-19(11-9-17)24(21)18-15(22-20)12-14(23-24)7-6-13-4-2-1-3-5-13/h1-5,14-15,20H,6-12H2,(H,18,21)/f/h18H

InChI_3D 1S/C15H23Cl2N2O4P/c16-8-10-19(11-9-17)24(21)18-15(22-20)12-14(23-24)7-6-13-4-2-1-3-5-13/h1-5,14-15,20H,6-12H2,(H,18,21)/t14-,15-,24+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,10,11,14,15,12,13,7,6,8,9,23,24,16,17,20,18,21,19,22/E:(2,3)(4,5)(8,9)(10,11)(16,17)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCNNOOOOPClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s6;s8s10;;;s12;s13;s9;s12s13;;s8;;s9s20;s16s17d18s19;s14;s15;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s20;/rC:-5.6709,-.0062,0;-5.3335,.9351,0;-5.0288,-.7729,0;-4.3439,1.1116,0;-4.0392,-.5964,0;-3.6917,.3468,0;;0,1.0052,0;.8675,-.4975,0;-2.7073,.5223,0;-1.7228,.6979,0;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;1.735,1.0052,0;.4207,4.953,0;5.2964,3.1566,0;-6.1631,-.094,0;-5.6562,1.3171,0;-5.1996,-1.2428,0;-4.1752,1.5823,0;-3.7182,-.9797,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4744,0;.5465,-.8808,0;-2.7951,1.0146,0;-2.6195,.0301,0;-1.635,.2057,0;-1.8106,1.1902,0;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 CHEMBL104933_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104933_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104933_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104933_s0.sdf

Formula	C₁₅H₂₃Cl₂N₂O₄P
MW	397.24
InChIKey	WVMHPMTVIIPGGG-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	10
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	3.42
logP	4.0299
PSA	80.84
MR	99.36
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.62391
PM7_Total_Energy_ev	-4414.88985
PM7_Electronic_Energy_ev	-34083.05165
PM7_Dipole_Debye	4.0491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-0.089
PM7_COSMO_Area_square_ang	374.74
PM7_COSMO_Volue_cubic_ang	450.97
PM7_Electron_Affinity_ev	0.089
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	8.848
PM7_Global_Hardness_ev	4.424
PM7_Global_Softness_ev	0.22603978300180833
PM7_Chemical_Potential_ev	-4.513
PM7_Electronigativity_ev	4.513
PM7_Back_Donation_Energy_ev	-1.106
PM7_Electrophilicity_ev	2.3018952305605787
OPENEYE_Name	(2~{S},4~{R},6~{R})-~{N},~{N}-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-6-(2-phenylethyl)-1,3,2$l^{5}-oxazaphosphinan-2-amine
SMILES	c1ccc(cc1)CCC2CC(NP(=O)(O2)N(CCCl)CCCl)OO
Canonical_SMILES	ClCCN([P@@]1(=O)O[C@H](CCc2ccccc2)C[C@H](N1)OO)CCCl
InChI	1/C15H23Cl2N2O4P/c16-8-10-19(11-9-17)24(21)18-15(22-20)12-14(23-24)7-6-13-4-2-1-3-5-13/h1-5,14-15,20H,6-12H2,(H,18,21)/f/h18H
InChI_3D	1S/C15H23Cl2N2O4P/c16-8-10-19(11-9-17)24(21)18-15(22-20)12-14(23-24)7-6-13-4-2-1-3-5-13/h1-5,14-15,20H,6-12H2,(H,18,21)/t14-,15-,24+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,10,11,14,15,12,13,7,6,8,9,23,24,16,17,20,18,21,19,22/E:(2,3)(4,5)(8,9)(10,11)(16,17)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCNNOOOOPClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s6;s8s10;;;s12;s13;s9;s12s13;;s8;;s9s20;s16s17d18s19;s14;s15;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s20;/rC:-5.6709,-.0062,0;-5.3335,.9351,0;-5.0288,-.7729,0;-4.3439,1.1116,0;-4.0392,-.5964,0;-3.6917,.3468,0;;0,1.0052,0;.8675,-.4975,0;-2.7073,.5223,0;-1.7228,.6979,0;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;1.735,1.0052,0;.4207,4.953,0;5.2964,3.1566,0;-6.1631,-.094,0;-5.6562,1.3171,0;-5.1996,-1.2428,0;-4.1752,1.5823,0;-3.7182,-.9797,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4744,0;.5465,-.8808,0;-2.7951,1.0146,0;-2.6195,.0301,0;-1.635,.2057,0;-1.8106,1.1902,0;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	CHEMBL104933_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104933_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104933_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104933_s0.sdf