CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103752_s0 (3864)

Formula C₈H₁₇Cl₂N₂O₄P

MW 307.11

InChIKey LQTIOPWCLBTKDZ-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

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 1.54

logP 2.417

PSA 80.84

MR 70.066

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.25836

PM7_Total_Energy_ev -3474.26671

PM7_Electronic_Energy_ev -22654.40779

PM7_Dipole_Debye 4.3661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -0.046

PM7_COSMO_Area_square_ang 280.65

PM7_COSMO_Volue_cubic_ang 330.49

PM7_Electron_Affinity_ev 0.046

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 8.855

PM7_Global_Hardness_ev 4.4275

PM7_Global_Softness_ev 0.22586109542631283

PM7_Chemical_Potential_ev -4.4735

PM7_Electronigativity_ev 4.4735

PM7_Back_Donation_Energy_ev -1.106875

PM7_Electrophilicity_ev 2.259988961038961

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

SMILES C1C(OP(=O)(NC1OO)N(CCCl)CCCl)C

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

InChI 1/C8H17Cl2N2O4P/c1-7-6-8(15-13)11-17(14,16-7)12(4-2-9)5-3-10/h7-8,13H,2-6H2,1H3,(H,11,14)/f/h11H

InChI_3D 1S/C8H17Cl2N2O4P/c1-7-6-8(15-13)11-17(14,16-7)12(4-2-9)5-3-10/h7-8,13H,2-6H2,1H3,(H,11,14)/t7-,8-,17+/m1/s1

AuxInfo 1/1/N:4,7,8,5,6,1,2,3,16,17,9,10,13,11,14,12,15/E:(2,3)(4,5)(9,10)/F:m/E:m/rA:34cCCCCCCCCNNOOOOPClClHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;;s5;s6;s3;s5s6;;s2;;s3s13;s9s10d11s12;s7;s8;s1;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;/rC:;0,1.0052,0;.8675,-.4975,0;-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;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4744,0;.5465,-.8808,0;-1.635,.2057,0;-1.8106,1.1902,0;-2.215,.6101,0;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 CHEMBL103752_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103752_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103752_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103752_s0.sdf

Formula	C₈H₁₇Cl₂N₂O₄P
MW	307.11
InChIKey	LQTIOPWCLBTKDZ-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
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	1.54
logP	2.417
PSA	80.84
MR	70.066
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.25836
PM7_Total_Energy_ev	-3474.26671
PM7_Electronic_Energy_ev	-22654.40779
PM7_Dipole_Debye	4.3661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-0.046
PM7_COSMO_Area_square_ang	280.65
PM7_COSMO_Volue_cubic_ang	330.49
PM7_Electron_Affinity_ev	0.046
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	8.855
PM7_Global_Hardness_ev	4.4275
PM7_Global_Softness_ev	0.22586109542631283
PM7_Chemical_Potential_ev	-4.4735
PM7_Electronigativity_ev	4.4735
PM7_Back_Donation_Energy_ev	-1.106875
PM7_Electrophilicity_ev	2.259988961038961
OPENEYE_Name	(2~{S},4~{R},6~{R})-~{N},~{N}-bis(2-chloroethyl)-4-hydroperoxy-6-methyl-2-oxo-1,3,2$l^{5}-oxazaphosphinan-2-amine
SMILES	C1C(OP(=O)(NC1OO)N(CCCl)CCCl)C
Canonical_SMILES	ClCCN([P@]1(=O)N[C@H](OO)C[C@H](O1)C)CCCl
InChI	1/C8H17Cl2N2O4P/c1-7-6-8(15-13)11-17(14,16-7)12(4-2-9)5-3-10/h7-8,13H,2-6H2,1H3,(H,11,14)/f/h11H
InChI_3D	1S/C8H17Cl2N2O4P/c1-7-6-8(15-13)11-17(14,16-7)12(4-2-9)5-3-10/h7-8,13H,2-6H2,1H3,(H,11,14)/t7-,8-,17+/m1/s1
AuxInfo	1/1/N:4,7,8,5,6,1,2,3,16,17,9,10,13,11,14,12,15/E:(2,3)(4,5)(9,10)/F:m/E:m/rA:34cCCCCCCCCNNOOOOPClClHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;;s5;s6;s3;s5s6;;s2;;s3s13;s9s10d11s12;s7;s8;s1;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;/rC:;0,1.0052,0;.8675,-.4975,0;-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;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4744,0;.5465,-.8808,0;-1.635,.2057,0;-1.8106,1.1902,0;-2.215,.6101,0;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	CHEMBL103752_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103752_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103752_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103752_s0.sdf