CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05010_s0_p0 (5311)

Formula C₇H₁₈NO₂P

MW 179.2

InChIKey ONNMDRQRSGKZCN-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 2.106

PSA 73.13

MR 48.2957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.58143

PM7_Total_Energy_ev -2057.19925

PM7_Electronic_Energy_ev -10719.48297

PM7_Dipole_Debye 2.84775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev 0.487

PM7_COSMO_Area_square_ang 231.44

PM7_COSMO_Volue_cubic_ang 234.78

PM7_Electron_Affinity_ev -0.487

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 9.73

PM7_Global_Hardness_ev 4.865

PM7_Global_Softness_ev 0.20554984583761562

PM7_Chemical_Potential_ev -4.378

PM7_Electronigativity_ev 4.378

PM7_Back_Donation_Energy_ev -1.21625

PM7_Electrophilicity_ev 1.9698750256937307

OPENEYE_Name 3-aminopropyl(butyl)phosphinic acid

SMILES CCCCP(=O)(CCCN)O

Canonical_SMILES CCCC[P@@](=O)(CCCN)O

InChI 1/C7H18NO2P/c1-2-3-6-11(9,10)7-4-5-8/h2-8H2,1H3,(H,9,10)/f/h9H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(9,10)/F:1,2,3,4,5,6,7,8,10,9,11/rA:29cCCCCCCCNOOPHHHHHHHHHHHHHHHHHH/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;s10;/rC:;0,1,0;0,2,0;0,6,0;0,7,0;0,3,0;0,5,0;0,8,0;-1,4,0;1,4,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;.5,6,0;-.5,6,0;-.5,7,0;.5,7,0;-.5,3,0;.5,3,0;.5,5,0;-.5,5,0;-.433,8.25,0;.433,8.25,0;1.25,4.433,0;

Duplicates DB05010_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05010_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05010_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05010_s0_p0.sdf

Formula	C₇H₁₈NO₂P
MW	179.2
InChIKey	ONNMDRQRSGKZCN-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	2.106
PSA	73.13
MR	48.2957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.58143
PM7_Total_Energy_ev	-2057.19925
PM7_Electronic_Energy_ev	-10719.48297
PM7_Dipole_Debye	2.84775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	0.487
PM7_COSMO_Area_square_ang	231.44
PM7_COSMO_Volue_cubic_ang	234.78
PM7_Electron_Affinity_ev	-0.487
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	9.73
PM7_Global_Hardness_ev	4.865
PM7_Global_Softness_ev	0.20554984583761562
PM7_Chemical_Potential_ev	-4.378
PM7_Electronigativity_ev	4.378
PM7_Back_Donation_Energy_ev	-1.21625
PM7_Electrophilicity_ev	1.9698750256937307
OPENEYE_Name	3-aminopropyl(butyl)phosphinic acid
SMILES	CCCCP(=O)(CCCN)O
Canonical_SMILES	CCCC[P@@](=O)(CCCN)O
InChI	1/C7H18NO2P/c1-2-3-6-11(9,10)7-4-5-8/h2-8H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H18NO2P/c1-2-3-6-11(9,10)7-4-5-8/h2-8H2,1H3,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(9,10)/F:1,2,3,4,5,6,7,8,10,9,11/rA:29cCCCCCCCNOOPHHHHHHHHHHHHHHHHHH/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;s10;/rC:;0,1,0;0,2,0;0,6,0;0,7,0;0,3,0;0,5,0;0,8,0;-1,4,0;1,4,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;.5,6,0;-.5,6,0;-.5,7,0;.5,7,0;-.5,3,0;.5,3,0;.5,5,0;-.5,5,0;-.433,8.25,0;.433,8.25,0;1.25,4.433,0;
Duplicates	DB05010_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05010_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05010_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05010_s0_p0.sdf