CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1864_s0 (405)

Formula C₇H₁₅Cl₂N₂O₃P

MW 277.09

InChIKey RANONBLIHMVXAJ-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 1.5312

PSA 71.61

MR 63.764

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.86529

PM7_Total_Energy_ev -3031.31257

PM7_Electronic_Energy_ev -18078.08909

PM7_Dipole_Debye 2.78139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -0.432

PM7_COSMO_Area_square_ang 261.25

PM7_COSMO_Volue_cubic_ang 291.19

PM7_Electron_Affinity_ev 0.432

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -4.6755

PM7_Electronigativity_ev 4.6755

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 2.575739395546129

OPENEYE_Name (2~{S},4~{R})-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2$l^{5}-oxazaphosphinan-4-ol

SMILES C1COP(=O)(NC1O)N(CCCl)CCCl

Canonical_SMILES ClCCN([P@@]1(=O)OCC[C@H](N1)O)CCCl

InChI 1/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)/f/h10H

InChI_3D 1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)/t7-,15+/m1/s1

AuxInfo 1/1/N:1,6,7,4,5,2,3,14,15,8,9,12,10,11,13/E:(2,3)(4,5)(8,9)/F:m/E:m/rA:30cCCCCCCCNNOOOPClClHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s3;s4s5;;s2;s3;s8s9d10s11;s6;s7;s1;s1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;/rC:;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;1.5095,-1.2642,0;1.735,1.0052,0;.4207,4.953,0;5.2964,3.1566,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.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;1.3381,-1.7338,0;

Duplicates ChEBI1864_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1864_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1864_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1864_s0.sdf

Formula	C₇H₁₅Cl₂N₂O₃P
MW	277.09
InChIKey	RANONBLIHMVXAJ-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	1.5312
PSA	71.61
MR	63.764
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.86529
PM7_Total_Energy_ev	-3031.31257
PM7_Electronic_Energy_ev	-18078.08909
PM7_Dipole_Debye	2.78139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-0.432
PM7_COSMO_Area_square_ang	261.25
PM7_COSMO_Volue_cubic_ang	291.19
PM7_Electron_Affinity_ev	0.432
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-4.6755
PM7_Electronigativity_ev	4.6755
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	2.575739395546129
OPENEYE_Name	(2~{S},4~{R})-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2$l^{5}-oxazaphosphinan-4-ol
SMILES	C1COP(=O)(NC1O)N(CCCl)CCCl
Canonical_SMILES	ClCCN([P@@]1(=O)OCC[C@H](N1)O)CCCl
InChI	1/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)/f/h10H
InChI_3D	1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)/t7-,15+/m1/s1
AuxInfo	1/1/N:1,6,7,4,5,2,3,14,15,8,9,12,10,11,13/E:(2,3)(4,5)(8,9)/F:m/E:m/rA:30cCCCCCCCNNOOOPClClHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s3;s4s5;;s2;s3;s8s9d10s11;s6;s7;s1;s1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;/rC:;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;1.5095,-1.2642,0;1.735,1.0052,0;.4207,4.953,0;5.2964,3.1566,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.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;1.3381,-1.7338,0;
Duplicates	ChEBI1864_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1864_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1864_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1864_s0.sdf