CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12727_s0 (10514)

Formula C₇H₁₅Cl₂N₂O₄P

MW 293.09

InChIKey VPAWVRUHMJVRHU-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 2.0285

PSA 80.84

MR 65.259

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.49045

PM7_Total_Energy_ev -3323.65338

PM7_Electronic_Energy_ev -20144.641

PM7_Dipole_Debye 3.0591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 273.63

PM7_COSMO_Volue_cubic_ang 305.5

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 8.459

PM7_Global_Hardness_ev 4.2295

PM7_Global_Softness_ev 0.23643456673365645

PM7_Chemical_Potential_ev -4.6475

PM7_Electronigativity_ev 4.6475

PM7_Back_Donation_Energy_ev -1.057375

PM7_Electrophilicity_ev 2.553405396618986

OPENEYE_Name (2~{S},4~{R})-~{N},~{N}-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2$l^{5}-oxazaphosphinan-2-amine

SMILES C1COP(=O)(NC1OO)N(CCCl)CCCl

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

InChI 1/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13)/f/h10H

InChI_3D 1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13)/t7-,16+/m1/s1

AuxInfo 1/1/N:1,6,7,4,5,2,3,15,16,8,9,12,10,11,13,14/E:(2,3)(4,5)(8,9)/F:m/E:m/rA:31cCCCCCCCNNOOOOPClClHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s3;s4s5;;s2;;s3s12;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;1.1666,-2.2035,0;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;1.4876,-2.5869,0;

Duplicates DB12727_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12727_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12727_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12727_s0.sdf

Formula	C₇H₁₅Cl₂N₂O₄P
MW	293.09
InChIKey	VPAWVRUHMJVRHU-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	2.0285
PSA	80.84
MR	65.259
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.49045
PM7_Total_Energy_ev	-3323.65338
PM7_Electronic_Energy_ev	-20144.641
PM7_Dipole_Debye	3.0591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	273.63
PM7_COSMO_Volue_cubic_ang	305.5
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	8.459
PM7_Global_Hardness_ev	4.2295
PM7_Global_Softness_ev	0.23643456673365645
PM7_Chemical_Potential_ev	-4.6475
PM7_Electronigativity_ev	4.6475
PM7_Back_Donation_Energy_ev	-1.057375
PM7_Electrophilicity_ev	2.553405396618986
OPENEYE_Name	(2~{S},4~{R})-~{N},~{N}-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2$l^{5}-oxazaphosphinan-2-amine
SMILES	C1COP(=O)(NC1OO)N(CCCl)CCCl
Canonical_SMILES	ClCCN([P@@]1(=O)OCC[C@H](N1)OO)CCCl
InChI	1/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13)/f/h10H
InChI_3D	1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13)/t7-,16+/m1/s1
AuxInfo	1/1/N:1,6,7,4,5,2,3,15,16,8,9,12,10,11,13,14/E:(2,3)(4,5)(8,9)/F:m/E:m/rA:31cCCCCCCCNNOOOOPClClHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s3;s4s5;;s2;;s3s12;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;1.1666,-2.2035,0;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;1.4876,-2.5869,0;
Duplicates	DB12727_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12727_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12727_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12727_s0.sdf