CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1887_s0 (412)

Formula C₇H₁₃Cl₂N₂O₃P

MW 275.07

InChIKey VBMZHOCORXMDJU-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.7394

PSA 68.45

MR 62.8022

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.52674

PM7_Total_Energy_ev -3005.11814

PM7_Electronic_Energy_ev -17482.42168

PM7_Dipole_Debye 2.97863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -0.516

PM7_COSMO_Area_square_ang 254.61

PM7_COSMO_Volue_cubic_ang 286.11

PM7_Electron_Affinity_ev 0.516

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 8.736

PM7_Global_Hardness_ev 4.368

PM7_Global_Softness_ev 0.22893772893772893

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -1.092

PM7_Electrophilicity_ev 2.730478021978022

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

SMILES C1(=O)CCOP(=O)(N1)N(CCCl)CCCl

Canonical_SMILES ClCCN([P@@]1(=O)OCCC(=O)N1)CCCl

InChI 1/C7H13Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h1-6H2,(H,10,12,13)/f/h10H

InChI_3D 1S/C7H13Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h1-6H2,(H,10,12,13)/t15-/m0/s1

AuxInfo 1/1/N:2,6,7,4,5,3,1,14,15,8,9,10,11,12,13/E:(2,3)(4,5)(8,9)/F:m/E:m/rA:28cCCCCCCCNNOOOPClClHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;s1;s4s5;d1;;s3;s8s9d11s12;s6;s7;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;.8675,-1.4975,0;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;-.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 ChEBI1887_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1887_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1887_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1887_s0.sdf

Formula	C₇H₁₃Cl₂N₂O₃P
MW	275.07
InChIKey	VBMZHOCORXMDJU-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.7394
PSA	68.45
MR	62.8022
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.52674
PM7_Total_Energy_ev	-3005.11814
PM7_Electronic_Energy_ev	-17482.42168
PM7_Dipole_Debye	2.97863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-0.516
PM7_COSMO_Area_square_ang	254.61
PM7_COSMO_Volue_cubic_ang	286.11
PM7_Electron_Affinity_ev	0.516
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	8.736
PM7_Global_Hardness_ev	4.368
PM7_Global_Softness_ev	0.22893772893772893
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-1.092
PM7_Electrophilicity_ev	2.730478021978022
OPENEYE_Name	(2~{S})-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2$l^{5}-oxazaphosphinan-4-one
SMILES	C1(=O)CCOP(=O)(N1)N(CCCl)CCCl
Canonical_SMILES	ClCCN([P@@]1(=O)OCCC(=O)N1)CCCl
InChI	1/C7H13Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h1-6H2,(H,10,12,13)/f/h10H
InChI_3D	1S/C7H13Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h1-6H2,(H,10,12,13)/t15-/m0/s1
AuxInfo	1/1/N:2,6,7,4,5,3,1,14,15,8,9,10,11,12,13/E:(2,3)(4,5)(8,9)/F:m/E:m/rA:28cCCCCCCCNNOOOPClClHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;s1;s4s5;d1;;s3;s8s9d11s12;s6;s7;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;.8675,-1.4975,0;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;-.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	ChEBI1887_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1887_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1887_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1887_s0.sdf