CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05010_s0_p7 (5312)

Formula C₇H₁₈NO₂P

MW 179.2

InChIKey ONNMDRQRSGKZCN-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 0.6889

PSA 74.75

MR 49.5534

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.11894

PM7_Total_Energy_ev -2055.88644

PM7_Electronic_Energy_ev -11229.83143

PM7_Dipole_Debye 4.90281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev 1.915

PM7_COSMO_Area_square_ang 214.76

PM7_COSMO_Volue_cubic_ang 224.11

PM7_Electron_Affinity_ev -1.915

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 10.427

PM7_Global_Hardness_ev 5.2135

PM7_Global_Softness_ev 0.19180972475304497

PM7_Chemical_Potential_ev -3.2985

PM7_Electronigativity_ev 3.2985

PM7_Back_Donation_Energy_ev -1.303375

PM7_Electrophilicity_ev 1.0434547089287427

OPENEYE_Name 3-azaniumylpropyl(butyl)phosphinate

SMILES CCCCP(=O)(CCC[NH3+])[O-]

Canonical_SMILES CCCC[P@@](=O)(CCC[NH3+])O

InChI 1/C7H18NO2P/c1-2-3-6-11(9,10)7-4-5-8/h2-8H2,1H3,(H,9,10)/f/h8H

InChI_3D 1S/C7H18NO2P/c1-2-3-6-11(9,10)7-4-5-8/h2-8H2,1H3,(H,9,10)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(9,10)/F:m/E:m/rA:29cCCCCCCCN+OO-PHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s4;s5;;;s6s7d9s10;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;1,0,0;2,0,0;6,0,0;7,0,0;3,0,0;5,0,0;8,0,0;4,-1,0;4,1,0;4,0,0;0,-.5,0;0,.5,0;-.5,0,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;6,.5,0;6,-.5,0;7,-.5,0;7,.5,0;3,-.5,0;3,.5,0;5,.5,0;5,-.5,0;8,-.5,0;8,.5,0;8.5,0,0;

Duplicates DB05010_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05010_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05010_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05010_s0_p7.sdf

Formula	C₇H₁₈NO₂P
MW	179.2
InChIKey	ONNMDRQRSGKZCN-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	0.6889
PSA	74.75
MR	49.5534
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.11894
PM7_Total_Energy_ev	-2055.88644
PM7_Electronic_Energy_ev	-11229.83143
PM7_Dipole_Debye	4.90281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	1.915
PM7_COSMO_Area_square_ang	214.76
PM7_COSMO_Volue_cubic_ang	224.11
PM7_Electron_Affinity_ev	-1.915
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	10.427
PM7_Global_Hardness_ev	5.2135
PM7_Global_Softness_ev	0.19180972475304497
PM7_Chemical_Potential_ev	-3.2985
PM7_Electronigativity_ev	3.2985
PM7_Back_Donation_Energy_ev	-1.303375
PM7_Electrophilicity_ev	1.0434547089287427
OPENEYE_Name	3-azaniumylpropyl(butyl)phosphinate
SMILES	CCCCP(=O)(CCC[NH3+])[O-]
Canonical_SMILES	CCCC[P@@](=O)(CCC[NH3+])O
InChI	1/C7H18NO2P/c1-2-3-6-11(9,10)7-4-5-8/h2-8H2,1H3,(H,9,10)/f/h8H
InChI_3D	1S/C7H18NO2P/c1-2-3-6-11(9,10)7-4-5-8/h2-8H2,1H3,(H,9,10)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(9,10)/F:m/E:m/rA:29cCCCCCCCN+OO-PHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s4;s5;;;s6s7d9s10;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;1,0,0;2,0,0;6,0,0;7,0,0;3,0,0;5,0,0;8,0,0;4,-1,0;4,1,0;4,0,0;0,-.5,0;0,.5,0;-.5,0,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;6,.5,0;6,-.5,0;7,-.5,0;7,.5,0;3,-.5,0;3,.5,0;5,.5,0;5,-.5,0;8,-.5,0;8,.5,0;8.5,0,0;
Duplicates	DB05010_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05010_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05010_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05010_s0_p7.sdf