CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2560_s0 (669)

Formula C₇H₁₅Cl₂N₂O₃P

MW 277.09

InChIKey QMGUSPDJTPDFSF-GIMVELNWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 2.1387

PSA 82.44

MR 60.9069

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.01415

PM7_Total_Energy_ev -3030.94464

PM7_Electronic_Energy_ev -17857.66863

PM7_Dipole_Debye 3.40817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.559

PM7_LUMO_Energy_ev -0.057

PM7_COSMO_Area_square_ang 264.04

PM7_COSMO_Volue_cubic_ang 301.03

PM7_Electron_Affinity_ev 0.057

PM7_Ionization_Energy_ev 8.559

PM7_Energy_Gap_ev 8.502

PM7_Global_Hardness_ev 4.251

PM7_Global_Softness_ev 0.2352387673488591

PM7_Chemical_Potential_ev -4.308

PM7_Electronigativity_ev 4.308

PM7_Back_Donation_Energy_ev -1.06275

PM7_Electrophilicity_ev 2.182882145377558

OPENEYE_Name 3-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxypropanal

SMILES C(=O)CCOP(=O)(N)N(CCCl)CCCl

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

InChI 1/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(10,13)14-7-1-6-12/h6H,1-5,7H2,(H2,10,13)/f/h10H2

InChI_3D 1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(10,13)14-7-1-6-12/h6H,1-5,7H2,(H2,10,13)/t15-/m0/s1

AuxInfo 1/1/N:2,6,7,3,4,1,5,14,15,8,9,10,11,12,13/E:(2,3)(4,5)(8,9)/F:m/E:m/rA:30cCCCCCCCNNOOOPClClHHHHHHHHHHHHHHH/rB:s1;;;s2;s3;s4;;s3s4;d1;;s5;s8s9d11s12;s6;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.5,-.866,0;-.2679,-3.4641,0;-1.134,-4.9641,0;-1,-1.7321,0;.5981,-2.9641,0;-1.134,-5.9641,0;-2.866,-2.9641,0;-1.134,-3.9641,0;1,0,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-2,-3.4641,0;1.4641,-2.4641,0;-1.134,-6.9641,0;-.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-.0179,-3.8971,0;-.5179,-3.0311,0;-1.634,-4.9641,0;-.634,-4.9641,0;-1.433,-1.4821,0;-.567,-1.9821,0;.3481,-2.5311,0;.8481,-3.3971,0;-1.634,-5.9641,0;-.634,-5.9641,0;-3.299,-3.2141,0;-2.866,-2.4641,0;

Duplicates ChEBI2560_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2560_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2560_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2560_s0.sdf

Formula	C₇H₁₅Cl₂N₂O₃P
MW	277.09
InChIKey	QMGUSPDJTPDFSF-GIMVELNWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	2.1387
PSA	82.44
MR	60.9069
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.01415
PM7_Total_Energy_ev	-3030.94464
PM7_Electronic_Energy_ev	-17857.66863
PM7_Dipole_Debye	3.40817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.559
PM7_LUMO_Energy_ev	-0.057
PM7_COSMO_Area_square_ang	264.04
PM7_COSMO_Volue_cubic_ang	301.03
PM7_Electron_Affinity_ev	0.057
PM7_Ionization_Energy_ev	8.559
PM7_Energy_Gap_ev	8.502
PM7_Global_Hardness_ev	4.251
PM7_Global_Softness_ev	0.2352387673488591
PM7_Chemical_Potential_ev	-4.308
PM7_Electronigativity_ev	4.308
PM7_Back_Donation_Energy_ev	-1.06275
PM7_Electrophilicity_ev	2.182882145377558
OPENEYE_Name	3-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxypropanal
SMILES	C(=O)CCOP(=O)(N)N(CCCl)CCCl
Canonical_SMILES	ClCCN([P@@](=O)(OCCC=O)N)CCCl
InChI	1/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(10,13)14-7-1-6-12/h6H,1-5,7H2,(H2,10,13)/f/h10H2
InChI_3D	1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(10,13)14-7-1-6-12/h6H,1-5,7H2,(H2,10,13)/t15-/m0/s1
AuxInfo	1/1/N:2,6,7,3,4,1,5,14,15,8,9,10,11,12,13/E:(2,3)(4,5)(8,9)/F:m/E:m/rA:30cCCCCCCCNNOOOPClClHHHHHHHHHHHHHHH/rB:s1;;;s2;s3;s4;;s3s4;d1;;s5;s8s9d11s12;s6;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.5,-.866,0;-.2679,-3.4641,0;-1.134,-4.9641,0;-1,-1.7321,0;.5981,-2.9641,0;-1.134,-5.9641,0;-2.866,-2.9641,0;-1.134,-3.9641,0;1,0,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-2,-3.4641,0;1.4641,-2.4641,0;-1.134,-6.9641,0;-.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-.0179,-3.8971,0;-.5179,-3.0311,0;-1.634,-4.9641,0;-.634,-4.9641,0;-1.433,-1.4821,0;-.567,-1.9821,0;.3481,-2.5311,0;.8481,-3.3971,0;-1.634,-5.9641,0;-.634,-5.9641,0;-3.299,-3.2141,0;-2.866,-2.4641,0;
Duplicates	ChEBI2560_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2560_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2560_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2560_s0.sdf