CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00531_s0 (562)

Formula C₇H₁₅Cl₂N₂O₂P

MW 261.09

InChIKey CMSMOCZEIVJLDB-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.2128

PSA 51.38

MR 62.6022

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.84964

PM7_Total_Energy_ev -2735.77946

PM7_Electronic_Energy_ev -16042.93324

PM7_Dipole_Debye 4.32089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.257

PM7_COSMO_Area_square_ang 251.67

PM7_COSMO_Volue_cubic_ang 279.04

PM7_Electron_Affinity_ev 0.257

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 8.474

PM7_Global_Hardness_ev 4.237

PM7_Global_Softness_ev 0.23601604909133822

PM7_Chemical_Potential_ev -4.494

PM7_Electronigativity_ev 4.494

PM7_Back_Donation_Energy_ev -1.05925

PM7_Electrophilicity_ev 2.383294312013217

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

SMILES C1CNP(=O)(OC1)N(CCCl)CCCl

Canonical_SMILES ClCCN([P@]1(=O)NCCCO1)CCCl

InChI 1/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)/f/h10H

InChI_3D 1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)/t14-/m0/s1

AuxInfo 1/1/N:1,6,7,2,4,5,3,13,14,8,9,10,11,12/E:(2,3)(5,6)(8,9)/F:m/E:m/rA:29cCCCCCCCNNOOPClClHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s2;s4s5;;s3;s8s9d10s11;s6;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;.8675,-.4975,0;0,1.0052,0;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;1.735,1.0052,0;.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;2.0845,3.7357,0;1.3159,3.096,0;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;

Duplicates DB00531_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00531_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00531_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00531_s0.sdf

Formula	C₇H₁₅Cl₂N₂O₂P
MW	261.09
InChIKey	CMSMOCZEIVJLDB-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.2128
PSA	51.38
MR	62.6022
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.84964
PM7_Total_Energy_ev	-2735.77946
PM7_Electronic_Energy_ev	-16042.93324
PM7_Dipole_Debye	4.32089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.257
PM7_COSMO_Area_square_ang	251.67
PM7_COSMO_Volue_cubic_ang	279.04
PM7_Electron_Affinity_ev	0.257
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	8.474
PM7_Global_Hardness_ev	4.237
PM7_Global_Softness_ev	0.23601604909133822
PM7_Chemical_Potential_ev	-4.494
PM7_Electronigativity_ev	4.494
PM7_Back_Donation_Energy_ev	-1.05925
PM7_Electrophilicity_ev	2.383294312013217
OPENEYE_Name	(2~{S})-~{N},~{N}-bis(2-chloroethyl)-2-oxo-1,3,2$l^{5}-oxazaphosphinan-2-amine
SMILES	C1CNP(=O)(OC1)N(CCCl)CCCl
Canonical_SMILES	ClCCN([P@]1(=O)NCCCO1)CCCl
InChI	1/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)/f/h10H
InChI_3D	1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)/t14-/m0/s1
AuxInfo	1/1/N:1,6,7,2,4,5,3,13,14,8,9,10,11,12/E:(2,3)(5,6)(8,9)/F:m/E:m/rA:29cCCCCCCCNNOOPClClHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s2;s4s5;;s3;s8s9d10s11;s6;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;.8675,-.4975,0;0,1.0052,0;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;1.735,1.0052,0;.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;2.0845,3.7357,0;1.3159,3.096,0;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;
Duplicates	DB00531_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00531_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00531_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00531_s0.sdf