CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02142_p0 (2403)

Formula C₈H₁₃N₂O₅P

MW 248.17

InChIKey ZMJGSOSNSPKHNH-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.42

logP 0.8639

PSA 135.71

MR 55.9375

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.31046

PM7_Total_Energy_ev -3185.46632

PM7_Electronic_Energy_ev -18128.36568

PM7_Dipole_Debye 3.61266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.522

PM7_LUMO_Energy_ev -0.691

PM7_COSMO_Area_square_ang 250.36

PM7_COSMO_Volue_cubic_ang 268.68

PM7_Electron_Affinity_ev 0.691

PM7_Ionization_Energy_ev 9.522

PM7_Energy_Gap_ev 8.831

PM7_Global_Hardness_ev 4.4155

PM7_Global_Softness_ev 0.22647491790284227

PM7_Chemical_Potential_ev -5.1065

PM7_Electronigativity_ev 5.1065

PM7_Back_Donation_Energy_ev -1.103875

PM7_Electrophilicity_ev 2.9528187351375834

OPENEYE_Name [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridyl]methyl dihydrogen phosphate

SMILES c1c(c(c(c(n1)C)O)CN)COP(=O)(O)O

Canonical_SMILES NCc1c(COP(=O)(O)O)cnc(c1O)C

InChI 1/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)

AuxInfo 1/1/N:6,7,1,8,5,2,3,4,10,9,12,11,13,14,15,16/E:(12,13,14)/F:6,7,1,8,5,2,3,4,10,9,12,13,14,11,15,16/E:(12,13)/rA:29nCCCCCCCCNNOOOOOPHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s5;s3;s2;s1d5;s7;;s4;;;s8;d11s13s14s15;s1;s6;s6;s6;s7;s7;s8;s8;s10;s10;s12;s13;s14;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;0,2.0104,0;0,-2,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;.433,-2.25,0;-.433,-2.25,0;2.1662,.2456,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;

Duplicates DB02142_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02142_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02142_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02142_p0.sdf

Formula	C₈H₁₃N₂O₅P
MW	248.17
InChIKey	ZMJGSOSNSPKHNH-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.42
logP	0.8639
PSA	135.71
MR	55.9375
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.31046
PM7_Total_Energy_ev	-3185.46632
PM7_Electronic_Energy_ev	-18128.36568
PM7_Dipole_Debye	3.61266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.522
PM7_LUMO_Energy_ev	-0.691
PM7_COSMO_Area_square_ang	250.36
PM7_COSMO_Volue_cubic_ang	268.68
PM7_Electron_Affinity_ev	0.691
PM7_Ionization_Energy_ev	9.522
PM7_Energy_Gap_ev	8.831
PM7_Global_Hardness_ev	4.4155
PM7_Global_Softness_ev	0.22647491790284227
PM7_Chemical_Potential_ev	-5.1065
PM7_Electronigativity_ev	5.1065
PM7_Back_Donation_Energy_ev	-1.103875
PM7_Electrophilicity_ev	2.9528187351375834
OPENEYE_Name	[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridyl]methyl dihydrogen phosphate
SMILES	c1c(c(c(c(n1)C)O)CN)COP(=O)(O)O
Canonical_SMILES	NCc1c(COP(=O)(O)O)cnc(c1O)C
InChI	1/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)
AuxInfo	1/1/N:6,7,1,8,5,2,3,4,10,9,12,11,13,14,15,16/E:(12,13,14)/F:6,7,1,8,5,2,3,4,10,9,12,13,14,11,15,16/E:(12,13)/rA:29nCCCCCCCCNNOOOOOPHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s5;s3;s2;s1d5;s7;;s4;;;s8;d11s13s14s15;s1;s6;s6;s6;s7;s7;s8;s8;s10;s10;s12;s13;s14;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;0,2.0104,0;0,-2,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;.433,-2.25,0;-.433,-2.25,0;2.1662,.2456,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;
Duplicates	DB02142_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02142_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02142_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02142_p0.sdf