CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3410_s0 (1236)

Formula C₇H₁₅Cl₂N₂O₄P

MW 293.09

InChIKey QLAKAJLYYGOZQL-FSHPWJEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 2.0244

PSA 102.67

MR 62.4787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.26089

PM7_Total_Energy_ev -3327.15617

PM7_Electronic_Energy_ev -19719.4933

PM7_Dipole_Debye 4.72899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.903

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 277.56

PM7_COSMO_Volue_cubic_ang 314.01

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 8.903

PM7_Energy_Gap_ev 8.47

PM7_Global_Hardness_ev 4.235

PM7_Global_Softness_ev 0.2361275088547816

PM7_Chemical_Potential_ev -4.668

PM7_Electronigativity_ev 4.668

PM7_Back_Donation_Energy_ev -1.05875

PM7_Electrophilicity_ev 2.572635655253837

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

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

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

InChI 1/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(10,14)15-6-1-7(12)13/h1-6H2,(H2,10,14)(H,12,13)/f/h12H,10H2

InChI_3D 1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(10,14)15-6-1-7(12)13/h1-6H2,(H2,10,14)(H,12,13)/t16-/m0/s1

AuxInfo 1/1/N:2,6,7,3,4,5,1,15,16,8,9,10,12,11,13,14/E:(2,3)(4,5)(8,9)(12,13)/F:2,6,7,3,4,5,1,15,16,8,9,12,10,11,13,14/E:(2,3)(4,5)(8,9)/rA:31cCCCCCCCNNOOOOPClClHHHHHHHHHHHHHHH/rB:s1;;;s2;s3;s4;;s3s4;d1;;s1;s5;s8s9d11s13;s6;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;/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;-.5,.866,0;-1.5,-2.5981,0;-2,-3.4641,0;1.4641,-2.4641,0;-1.134,-6.9641,0;-.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;-.25,1.299,0;

Duplicates ChEBI3410_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3410_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3410_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3410_s0.sdf

Formula	C₇H₁₅Cl₂N₂O₄P
MW	293.09
InChIKey	QLAKAJLYYGOZQL-FSHPWJEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	2.0244
PSA	102.67
MR	62.4787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.26089
PM7_Total_Energy_ev	-3327.15617
PM7_Electronic_Energy_ev	-19719.4933
PM7_Dipole_Debye	4.72899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.903
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	277.56
PM7_COSMO_Volue_cubic_ang	314.01
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	8.903
PM7_Energy_Gap_ev	8.47
PM7_Global_Hardness_ev	4.235
PM7_Global_Softness_ev	0.2361275088547816
PM7_Chemical_Potential_ev	-4.668
PM7_Electronigativity_ev	4.668
PM7_Back_Donation_Energy_ev	-1.05875
PM7_Electrophilicity_ev	2.572635655253837
OPENEYE_Name	3-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxypropanoic acid
SMILES	C(=O)(CCOP(=O)(N)N(CCCl)CCCl)O
Canonical_SMILES	ClCCN([P@@](=O)(OCCC(=O)O)N)CCCl
InChI	1/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(10,14)15-6-1-7(12)13/h1-6H2,(H2,10,14)(H,12,13)/f/h12H,10H2
InChI_3D	1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(10,14)15-6-1-7(12)13/h1-6H2,(H2,10,14)(H,12,13)/t16-/m0/s1
AuxInfo	1/1/N:2,6,7,3,4,5,1,15,16,8,9,10,12,11,13,14/E:(2,3)(4,5)(8,9)(12,13)/F:2,6,7,3,4,5,1,15,16,8,9,12,10,11,13,14/E:(2,3)(4,5)(8,9)/rA:31cCCCCCCCNNOOOOPClClHHHHHHHHHHHHHHH/rB:s1;;;s2;s3;s4;;s3s4;d1;;s1;s5;s8s9d11s13;s6;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;/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;-.5,.866,0;-1.5,-2.5981,0;-2,-3.4641,0;1.4641,-2.4641,0;-1.134,-6.9641,0;-.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;-.25,1.299,0;
Duplicates	ChEBI3410_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3410_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3410_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3410_s0.sdf