CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01181_s0 (1382)

Formula C₇H₁₅Cl₂N₂O₂P

MW 261.09

InChIKey HOMGKSMUEGBAAB-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 4

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 -129.79655

PM7_Total_Energy_ev -2736.0588

PM7_Electronic_Energy_ev -15677.12796

PM7_Dipole_Debye 4.89808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev 0.192

PM7_COSMO_Area_square_ang 261.13

PM7_COSMO_Volue_cubic_ang 281.22

PM7_Electron_Affinity_ev -0.192

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 8.827

PM7_Global_Hardness_ev 4.4135

PM7_Global_Softness_ev 0.22657754616517503

PM7_Chemical_Potential_ev -4.2215

PM7_Electronigativity_ev 4.2215

PM7_Back_Donation_Energy_ev -1.103375

PM7_Electrophilicity_ev 2.0189262773309165

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

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

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

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

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

AuxInfo 1/1/N:1,7,6,5,2,4,3,14,13,9,8,10,11,12/F:m/rA:29cCCCCCCCNNOOPClClHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s2s4;s5;;s3;s8s9d10s11;s6;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;.8675,-.4975,0;0,1.0052,0;3.2493,-.8772,0;3.3255,2.8171,0;4.1146,-1.3785,0;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;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;3.4104,2.3243,0;3.2406,3.3098,0;3.8639,-1.8111,0;4.3652,-.9458,0;4.3959,2.4941,0;4.2261,3.4796,0;2.0201,3.0316,0;

Duplicates DB01181_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01181_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01181_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01181_s0.sdf

Formula	C₇H₁₅Cl₂N₂O₂P
MW	261.09
InChIKey	HOMGKSMUEGBAAB-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	4
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	-129.79655
PM7_Total_Energy_ev	-2736.0588
PM7_Electronic_Energy_ev	-15677.12796
PM7_Dipole_Debye	4.89808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	0.192
PM7_COSMO_Area_square_ang	261.13
PM7_COSMO_Volue_cubic_ang	281.22
PM7_Electron_Affinity_ev	-0.192
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	8.827
PM7_Global_Hardness_ev	4.4135
PM7_Global_Softness_ev	0.22657754616517503
PM7_Chemical_Potential_ev	-4.2215
PM7_Electronigativity_ev	4.2215
PM7_Back_Donation_Energy_ev	-1.103375
PM7_Electrophilicity_ev	2.0189262773309165
OPENEYE_Name	(2~{S},3~{S})-~{N},3-bis(2-chloroethyl)-2-oxo-1,3,2$l^{5}-oxazaphosphinan-2-amine
SMILES	C1CN(P(=O)(OC1)NCCCl)CCCl
Canonical_SMILES	ClCCN[P@]1(=O)OCCCN1CCCl
InChI	1/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)/f/h10H
InChI_3D	1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)/t14-/m0/s1
AuxInfo	1/1/N:1,7,6,5,2,4,3,14,13,9,8,10,11,12/F:m/rA:29cCCCCCCCNNOOPClClHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s2s4;s5;;s3;s8s9d10s11;s6;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;.8675,-.4975,0;0,1.0052,0;3.2493,-.8772,0;3.3255,2.8171,0;4.1146,-1.3785,0;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;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;3.4104,2.3243,0;3.2406,3.3098,0;3.8639,-1.8111,0;4.3652,-.9458,0;4.3959,2.4941,0;4.2261,3.4796,0;2.0201,3.0316,0;
Duplicates	DB01181_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01181_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01181_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01181_s0.sdf