CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12902_s0 (10672)

Formula C₉H₁₈Cl₃N₂O₂P

MW 323.59

InChIKey UMKFEPPTGMDVMI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 2.7731

PSA 42.59

MR 77.1065

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.8515

PM7_Total_Energy_ev -3288.91114

PM7_Electronic_Energy_ev -21743.83455

PM7_Dipole_Debye 4.00083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -0.173

PM7_COSMO_Area_square_ang 299.21

PM7_COSMO_Volue_cubic_ang 348.33

PM7_Electron_Affinity_ev 0.173

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 8.72

PM7_Global_Hardness_ev 4.36

PM7_Global_Softness_ev 0.22935779816513763

PM7_Chemical_Potential_ev -4.533

PM7_Electronigativity_ev 4.533

PM7_Back_Donation_Energy_ev -1.09

PM7_Electrophilicity_ev 2.3564322247706424

OPENEYE_Name (2~{S},3~{S})-~{N},~{N},3-tris(2-chloroethyl)-2-oxo-1,3,2$l^{5}-oxazaphosphinan-2-amine

SMILES C1CN(P(=O)(OC1)N(CCCl)CCCl)CCCl

Canonical_SMILES ClCCN([P@@]1(=O)OCCCN1CCCl)CCCl

InChI 1/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2

InChI_3D 1S/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2/t17-/m0/s1

AuxInfo 1/0/N:1,7,8,9,2,4,5,6,3,15,16,17,10,11,12,13,14/E:(3,4)(7,8)(11,12)/rA:35cCCCCCCCCCNNOOPClClClHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s4;s5;s6;s2s4;s5s6;;s3;s10s11d12s13;s7;s8;s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;.8675,-.4975,0;0,1.0052,0;3.2493,-.8772,0;1.7002,3.4159,0;3.3255,2.8171,0;4.1146,-1.3785,0;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;1.735,1.0052,0;4.9799,-1.8797,0;.4207,4.953,0;5.2965,3.1566,0;-.1701,-.4702,0;-.4925,.0863,0;1.1885,-.8808,0;.5465,-.8808,0;-.4922,.9174,0;-.1729,1.4744,0;2.9986,-1.3098,0;3.4999,-.4445,0;2.0845,3.7357,0;1.3159,3.096,0;3.4104,2.3243,0;3.2406,3.3098,0;3.8639,-1.8111,0;4.3652,-.9458,0;1.4447,4.5043,0;.6762,3.8645,0;4.3959,2.4941,0;4.2261,3.4796,0;

Duplicates DB12902_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12902_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12902_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12902_s0.sdf

Formula	C₉H₁₈Cl₃N₂O₂P
MW	323.59
InChIKey	UMKFEPPTGMDVMI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	2.7731
PSA	42.59
MR	77.1065
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.8515
PM7_Total_Energy_ev	-3288.91114
PM7_Electronic_Energy_ev	-21743.83455
PM7_Dipole_Debye	4.00083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-0.173
PM7_COSMO_Area_square_ang	299.21
PM7_COSMO_Volue_cubic_ang	348.33
PM7_Electron_Affinity_ev	0.173
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	8.72
PM7_Global_Hardness_ev	4.36
PM7_Global_Softness_ev	0.22935779816513763
PM7_Chemical_Potential_ev	-4.533
PM7_Electronigativity_ev	4.533
PM7_Back_Donation_Energy_ev	-1.09
PM7_Electrophilicity_ev	2.3564322247706424
OPENEYE_Name	(2~{S},3~{S})-~{N},~{N},3-tris(2-chloroethyl)-2-oxo-1,3,2$l^{5}-oxazaphosphinan-2-amine
SMILES	C1CN(P(=O)(OC1)N(CCCl)CCCl)CCCl
Canonical_SMILES	ClCCN([P@@]1(=O)OCCCN1CCCl)CCCl
InChI	1/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2
InChI_3D	1S/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2/t17-/m0/s1
AuxInfo	1/0/N:1,7,8,9,2,4,5,6,3,15,16,17,10,11,12,13,14/E:(3,4)(7,8)(11,12)/rA:35cCCCCCCCCCNNOOPClClClHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s4;s5;s6;s2s4;s5s6;;s3;s10s11d12s13;s7;s8;s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;.8675,-.4975,0;0,1.0052,0;3.2493,-.8772,0;1.7002,3.4159,0;3.3255,2.8171,0;4.1146,-1.3785,0;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;1.735,1.0052,0;4.9799,-1.8797,0;.4207,4.953,0;5.2965,3.1566,0;-.1701,-.4702,0;-.4925,.0863,0;1.1885,-.8808,0;.5465,-.8808,0;-.4922,.9174,0;-.1729,1.4744,0;2.9986,-1.3098,0;3.4999,-.4445,0;2.0845,3.7357,0;1.3159,3.096,0;3.4104,2.3243,0;3.2406,3.3098,0;3.8639,-1.8111,0;4.3652,-.9458,0;1.4447,4.5043,0;.6762,3.8645,0;4.3959,2.4941,0;4.2261,3.4796,0;
Duplicates	DB12902_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12902_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12902_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12902_s0.sdf