CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102261_s0 (2412)

Formula C₁₃H₁₉Cl₂N₂O₄P

MW 369.18

InChIKey CNVQAYNVIOBNSS-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

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 2.84

logP 3.7698

PSA 80.84

MR 89.746

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.96381

PM7_Total_Energy_ev -4114.51242

PM7_Electronic_Energy_ev -30173.07889

PM7_Dipole_Debye 4.79712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.051

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 336.42

PM7_COSMO_Volue_cubic_ang 399.91

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 9.051

PM7_Energy_Gap_ev 8.735

PM7_Global_Hardness_ev 4.3675

PM7_Global_Softness_ev 0.2289639381797367

PM7_Chemical_Potential_ev -4.6835

PM7_Electronigativity_ev 4.6835

PM7_Back_Donation_Energy_ev -1.091875

PM7_Electrophilicity_ev 2.511181711505438

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

SMILES c1ccc(cc1)C2CC(NP(=O)(O2)N(CCCl)CCCl)OO

Canonical_SMILES ClCCN([P@@]1(=O)N[C@H](OO)C[C@H](O1)c1ccccc1)CCCl

InChI 1/C13H19Cl2N2O4P/c14-6-8-17(9-7-15)22(19)16-13(20-18)10-12(21-22)11-4-2-1-3-5-11/h1-5,12-13,18H,6-10H2,(H,16,19)/f/h16H

InChI_3D 1S/C13H19Cl2N2O4P/c14-6-8-17(9-7-15)22(19)16-13(20-18)10-12(21-22)11-4-2-1-3-5-11/h1-5,12-13,18H,6-10H2,(H,16,19)/t12-,13+,22+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,12,13,10,11,7,6,8,9,21,22,14,15,18,16,19,17,20/E:(2,3)(4,5)(6,7)(8,9)(14,15)/F:m/E:m/rA:41cCCCCCCCCCCCCCNNOOOOPClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s7;;;s10;s11;s9;s10s11;;s8;;s9s18;s14s15d16s17;s12;s13;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;/rC:-3.702,.3449,0;-3.3645,1.2863,0;-3.0599,-.4217,0;-2.3749,1.4628,0;-2.0703,-.2452,0;-1.7228,.6979,0;;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;1.735,1.0052,0;.4207,4.953,0;5.2964,3.1566,0;-4.1942,.2571,0;-3.6872,1.6682,0;-3.2307,-.8917,0;-2.2062,1.9335,0;-1.7493,-.6286,0;-.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 CHEMBL102261_s0;CHEMBL316986_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102261_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102261_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102261_s0.sdf

Formula	C₁₃H₁₉Cl₂N₂O₄P
MW	369.18
InChIKey	CNVQAYNVIOBNSS-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
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	2.84
logP	3.7698
PSA	80.84
MR	89.746
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.96381
PM7_Total_Energy_ev	-4114.51242
PM7_Electronic_Energy_ev	-30173.07889
PM7_Dipole_Debye	4.79712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.051
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	336.42
PM7_COSMO_Volue_cubic_ang	399.91
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	9.051
PM7_Energy_Gap_ev	8.735
PM7_Global_Hardness_ev	4.3675
PM7_Global_Softness_ev	0.2289639381797367
PM7_Chemical_Potential_ev	-4.6835
PM7_Electronigativity_ev	4.6835
PM7_Back_Donation_Energy_ev	-1.091875
PM7_Electrophilicity_ev	2.511181711505438
OPENEYE_Name	(2~{R},4~{R},6~{S})-~{N},~{N}-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-6-phenyl-1,3,2$l^{5}-oxazaphosphinan-2-amine
SMILES	c1ccc(cc1)C2CC(NP(=O)(O2)N(CCCl)CCCl)OO
Canonical_SMILES	ClCCN([P@@]1(=O)N[C@H](OO)C[C@H](O1)c1ccccc1)CCCl
InChI	1/C13H19Cl2N2O4P/c14-6-8-17(9-7-15)22(19)16-13(20-18)10-12(21-22)11-4-2-1-3-5-11/h1-5,12-13,18H,6-10H2,(H,16,19)/f/h16H
InChI_3D	1S/C13H19Cl2N2O4P/c14-6-8-17(9-7-15)22(19)16-13(20-18)10-12(21-22)11-4-2-1-3-5-11/h1-5,12-13,18H,6-10H2,(H,16,19)/t12-,13+,22+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,12,13,10,11,7,6,8,9,21,22,14,15,18,16,19,17,20/E:(2,3)(4,5)(6,7)(8,9)(14,15)/F:m/E:m/rA:41cCCCCCCCCCCCCCNNOOOOPClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s7;;;s10;s11;s9;s10s11;;s8;;s9s18;s14s15d16s17;s12;s13;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;/rC:-3.702,.3449,0;-3.3645,1.2863,0;-3.0599,-.4217,0;-2.3749,1.4628,0;-2.0703,-.2452,0;-1.7228,.6979,0;;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;1.735,1.0052,0;.4207,4.953,0;5.2964,3.1566,0;-4.1942,.2571,0;-3.6872,1.6682,0;-3.2307,-.8917,0;-2.2062,1.9335,0;-1.7493,-.6286,0;-.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	CHEMBL102261_s0;CHEMBL316986_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102261_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102261_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102261_s0.sdf