CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16754_s0_p0 (13090)

Formula C₆H₁₂NO₂P

MW 161.14

InChIKey MFUKVPOVVKKLRQ-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 1.0926

PSA 59.14

MR 44.91

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.03849

PM7_Total_Energy_ev -1852.42821

PM7_Electronic_Energy_ev -8873.95708

PM7_Dipole_Debye 5.5665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.17

PM7_LUMO_Energy_ev 0.192

PM7_COSMO_Area_square_ang 185.25

PM7_COSMO_Volue_cubic_ang 190.99

PM7_Electron_Affinity_ev -0.192

PM7_Ionization_Energy_ev 9.17

PM7_Energy_Gap_ev 9.362

PM7_Global_Hardness_ev 4.681

PM7_Global_Softness_ev 0.21362956633198035

PM7_Chemical_Potential_ev -4.489

PM7_Electronigativity_ev 4.489

PM7_Back_Donation_Energy_ev -1.17025

PM7_Electrophilicity_ev 2.152437620166631

OPENEYE_Name methyl(1,2,3,6-tetrahydropyridin-4-yl)phosphinic acid

SMILES C1=C(CCNC1)P(=O)(C)O

Canonical_SMILES C[P@@](=O)(C1=CCNCC1)O

InChI 1/C6H12NO2P/c1-10(8,9)6-2-4-7-5-3-6/h2,7H,3-5H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H12NO2P/c1-10(8,9)6-2-4-7-5-3-6/h2,7H,3-5H2,1H3,(H,8,9)

AuxInfo 1/1/N:6,1,4,3,5,2,7,8,9,10/E:(8,9)/F:6,1,4,3,5,2,7,9,8,10/rA:22cCCCCCCNOOPHHHHHHHHHHHH/rB:d1;s1;s2;s4;;s3s5;;;s2s6d8s9;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,-2,0;0,2.0104,0;-1,-1,0;1,-1,0;0,-1,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,-2,0;-.5,-2,0;0,-2.5,0;0,2.5104,0;1.25,-1.433,0;

Duplicates DB16754_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16754_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16754_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16754_s0_p0.sdf

Formula	C₆H₁₂NO₂P
MW	161.14
InChIKey	MFUKVPOVVKKLRQ-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	1.0926
PSA	59.14
MR	44.91
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.03849
PM7_Total_Energy_ev	-1852.42821
PM7_Electronic_Energy_ev	-8873.95708
PM7_Dipole_Debye	5.5665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.17
PM7_LUMO_Energy_ev	0.192
PM7_COSMO_Area_square_ang	185.25
PM7_COSMO_Volue_cubic_ang	190.99
PM7_Electron_Affinity_ev	-0.192
PM7_Ionization_Energy_ev	9.17
PM7_Energy_Gap_ev	9.362
PM7_Global_Hardness_ev	4.681
PM7_Global_Softness_ev	0.21362956633198035
PM7_Chemical_Potential_ev	-4.489
PM7_Electronigativity_ev	4.489
PM7_Back_Donation_Energy_ev	-1.17025
PM7_Electrophilicity_ev	2.152437620166631
OPENEYE_Name	methyl(1,2,3,6-tetrahydropyridin-4-yl)phosphinic acid
SMILES	C1=C(CCNC1)P(=O)(C)O
Canonical_SMILES	C[P@@](=O)(C1=CCNCC1)O
InChI	1/C6H12NO2P/c1-10(8,9)6-2-4-7-5-3-6/h2,7H,3-5H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H12NO2P/c1-10(8,9)6-2-4-7-5-3-6/h2,7H,3-5H2,1H3,(H,8,9)
AuxInfo	1/1/N:6,1,4,3,5,2,7,8,9,10/E:(8,9)/F:6,1,4,3,5,2,7,9,8,10/rA:22cCCCCCCNOOPHHHHHHHHHHHH/rB:d1;s1;s2;s4;;s3s5;;;s2s6d8s9;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,-2,0;0,2.0104,0;-1,-1,0;1,-1,0;0,-1,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,-2,0;-.5,-2,0;0,-2.5,0;0,2.5104,0;1.25,-1.433,0;
Duplicates	DB16754_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16754_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16754_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16754_s0_p0.sdf