CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16754_s0_p7 (13091)

Formula C₆H₁₂NO₂P

MW 161.14

InChIKey MFUKVPOVVKKLRQ-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 23

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 1.3068

PSA 63.72

MR 45.8727

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.05689

PM7_Total_Energy_ev -1850.17532

PM7_Electronic_Energy_ev -8923.28979

PM7_Dipole_Debye 20.25548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.375

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 183.38

PM7_COSMO_Volue_cubic_ang 189.25

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 7.375

PM7_Energy_Gap_ev 6.499

PM7_Global_Hardness_ev 3.2495

PM7_Global_Softness_ev 0.307739652254193

PM7_Chemical_Potential_ev -4.1255

PM7_Electronigativity_ev 4.1255

PM7_Back_Donation_Energy_ev -0.812375

PM7_Electrophilicity_ev 2.618826011694107

OPENEYE_Name methyl(1,2,3,6-tetrahydropyridin-1-ium-4-yl)phosphinate

SMILES C1=C(CC[NH2+]C1)P(=O)(C)[O-]

Canonical_SMILES C[P@@](=O)(C1=CC[NH2+]CC1)O

InChI 1/C6H12NO2P/c1-10(8,9)6-2-4-7-5-3-6/h2,7H,3-5H2,1H3,(H,8,9)/f/h7H

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

AuxInfo 1/1/N:6,1,4,3,5,2,7,8,9,10/E:(8,9)/F:m/E:m/rA:22cCCCCCCN+OO-PHHHHHHHHHHHH/rB:d1;s1;s2;s4;;s3s5;;;s2s6d8s9;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;/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;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates DB16754_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16754_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16754_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16754_s0_p7.sdf

Formula	C₆H₁₂NO₂P
MW	161.14
InChIKey	MFUKVPOVVKKLRQ-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	23
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	1.3068
PSA	63.72
MR	45.8727
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.05689
PM7_Total_Energy_ev	-1850.17532
PM7_Electronic_Energy_ev	-8923.28979
PM7_Dipole_Debye	20.25548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.375
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	183.38
PM7_COSMO_Volue_cubic_ang	189.25
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	7.375
PM7_Energy_Gap_ev	6.499
PM7_Global_Hardness_ev	3.2495
PM7_Global_Softness_ev	0.307739652254193
PM7_Chemical_Potential_ev	-4.1255
PM7_Electronigativity_ev	4.1255
PM7_Back_Donation_Energy_ev	-0.812375
PM7_Electrophilicity_ev	2.618826011694107
OPENEYE_Name	methyl(1,2,3,6-tetrahydropyridin-1-ium-4-yl)phosphinate
SMILES	C1=C(CC[NH2+]C1)P(=O)(C)[O-]
Canonical_SMILES	C[P@@](=O)(C1=CC[NH2+]CC1)O
InChI	1/C6H12NO2P/c1-10(8,9)6-2-4-7-5-3-6/h2,7H,3-5H2,1H3,(H,8,9)/f/h7H
InChI_3D	1S/C6H12NO2P/c1-10(8,9)6-2-4-7-5-3-6/h2,7H,3-5H2,1H3,(H,8,9)/p+1
AuxInfo	1/1/N:6,1,4,3,5,2,7,8,9,10/E:(8,9)/F:m/E:m/rA:22cCCCCCCN+OO-PHHHHHHHHHHHH/rB:d1;s1;s2;s4;;s3s5;;;s2s6d8s9;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;/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;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	DB16754_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16754_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16754_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16754_s0_p7.sdf