CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03165_p0 (3441)

Formula C₄H₁₃NO₇P₂

MW 249.1

InChIKey QGKJQRINUQGSJM-BZTMKREHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP -0.2257

PSA 136.15

MR 47.2204

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -416.3504

PM7_Total_Energy_ev -3276.37583

PM7_Electronic_Energy_ev -16571.61894

PM7_Dipole_Debye 2.5771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -1.582

PM7_COSMO_Area_square_ang 242.48

PM7_COSMO_Volue_cubic_ang 253.36

PM7_Electron_Affinity_ev 1.582

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 7.304

PM7_Global_Hardness_ev 3.652

PM7_Global_Softness_ev 0.2738225629791895

PM7_Chemical_Potential_ev -5.234

PM7_Electronigativity_ev 5.234

PM7_Back_Donation_Energy_ev -0.913

PM7_Electrophilicity_ev 3.7506511500547646

OPENEYE_Name 2-(dimethylamino)ethyl phosphono hydrogen phosphate

SMILES CN(C)CCOP(=O)(O)OP(=O)(O)O

Canonical_SMILES CN(CCO[P@](=O)(OP(=O)(O)O)O)C

InChI 1/C4H13NO7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3-4H2,1-2H3,(H,9,10)(H2,6,7,8)/f/h6-7,9H

InChI_3D 1S/C4H13NO7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3-4H2,1-2H3,(H,9,10)(H2,6,7,8)

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,7,10,11,12,13,14/E:(1,2)(6,7,8)(9,10)/F:1,2,3,4,5,8,9,6,10,7,11,12,13,14/E:(1,2)(6,7)/rA:27cCCCCNOOOOOOOPPHHHHHHHHHHHHH/rB:;;s3;s1s2s3;;;;;;s4;;d6s8s9s12;d7s10s11s12;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s8;s9;s10;/rC:;-.866,1.5,0;.866,1.5,0;1.7321,2,0;0,1,0;4.9641,.4019,0;2.9641,3.866,0;3.5981,.7679,0;5.3301,1.7679,0;4.3301,3.5,0;2.5981,2.5,0;3.9641,2.134,0;4.4641,1.2679,0;3.4641,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;1.116,1.067,0;.616,1.933,0;1.4821,2.433,0;1.9821,1.567,0;3.5981,.2679,0;5.3301,2.2679,0;4.3301,4,0;

Duplicates DB03165_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03165_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03165_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03165_p0.sdf

Formula	C₄H₁₃NO₇P₂
MW	249.1
InChIKey	QGKJQRINUQGSJM-BZTMKREHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	-0.2257
PSA	136.15
MR	47.2204
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-416.3504
PM7_Total_Energy_ev	-3276.37583
PM7_Electronic_Energy_ev	-16571.61894
PM7_Dipole_Debye	2.5771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-1.582
PM7_COSMO_Area_square_ang	242.48
PM7_COSMO_Volue_cubic_ang	253.36
PM7_Electron_Affinity_ev	1.582
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	7.304
PM7_Global_Hardness_ev	3.652
PM7_Global_Softness_ev	0.2738225629791895
PM7_Chemical_Potential_ev	-5.234
PM7_Electronigativity_ev	5.234
PM7_Back_Donation_Energy_ev	-0.913
PM7_Electrophilicity_ev	3.7506511500547646
OPENEYE_Name	2-(dimethylamino)ethyl phosphono hydrogen phosphate
SMILES	CN(C)CCOP(=O)(O)OP(=O)(O)O
Canonical_SMILES	CN(CCO[P@](=O)(OP(=O)(O)O)O)C
InChI	1/C4H13NO7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3-4H2,1-2H3,(H,9,10)(H2,6,7,8)/f/h6-7,9H
InChI_3D	1S/C4H13NO7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3-4H2,1-2H3,(H,9,10)(H2,6,7,8)
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,7,10,11,12,13,14/E:(1,2)(6,7,8)(9,10)/F:1,2,3,4,5,8,9,6,10,7,11,12,13,14/E:(1,2)(6,7)/rA:27cCCCCNOOOOOOOPPHHHHHHHHHHHHH/rB:;;s3;s1s2s3;;;;;;s4;;d6s8s9s12;d7s10s11s12;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s8;s9;s10;/rC:;-.866,1.5,0;.866,1.5,0;1.7321,2,0;0,1,0;4.9641,.4019,0;2.9641,3.866,0;3.5981,.7679,0;5.3301,1.7679,0;4.3301,3.5,0;2.5981,2.5,0;3.9641,2.134,0;4.4641,1.2679,0;3.4641,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;1.116,1.067,0;.616,1.933,0;1.4821,2.433,0;1.9821,1.567,0;3.5981,.2679,0;5.3301,2.2679,0;4.3301,4,0;
Duplicates	DB03165_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03165_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03165_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03165_p0.sdf