CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02981_p0 (3266)

Formula C₁₄H₂₃N₂O₇P

MW 362.32

InChIKey NHVFCSUYJRWFNW-FMKOGKGQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.51

logP 1.8288

PSA 159.02

MR 86.6456

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -369.10498

PM7_Total_Energy_ev -4648.96585

PM7_Electronic_Energy_ev -34316.91721

PM7_Dipole_Debye 5.13628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 366.82

PM7_COSMO_Volue_cubic_ang 415.3

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 8.414

PM7_Global_Hardness_ev 4.207

PM7_Global_Softness_ev 0.2376990729736154

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -1.05175

PM7_Electrophilicity_ev 2.9156416686474924

OPENEYE_Name (2~{S})-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]hexanoic acid

SMILES c1c(c(c(c(n1)C)O)CNC(C(=O)O)CCCC)COP(=O)(O)O

Canonical_SMILES CCCC[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O

InChI 1/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/f/h18,20-21H

InChI_3D 1S/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/t12-/m0/s1

AuxInfo 1/1/N:8,7,11,12,13,1,9,10,5,2,3,14,4,6,15,16,19,17,20,18,21,22,23,24/E:(18,19)(20,21,22)/F:8,7,11,12,13,1,9,10,5,2,3,14,4,6,15,16,19,20,17,21,22,18,23,24/E:(20,21)/rA:47cCCCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;;s3;s2;s8;s11;s12;s6s13;s1d5;s9s14;d6;;s4;s6;;;s10;d18s21s22s23;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s19;s20;s21;s22;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.366,-1.634,0;1.735,2.0001,0;-1.134,-5.9641,0;0,-1,0;-1.7328,-.0038,0;-.634,-5.0981,0;-.134,-4.2321,0;.366,-3.366,0;.866,-2.5,0;0,2.0104,0;0,-2,0;.866,-.7679,0;-4.3287,-1.5075,0;1.7328,-.0038,0;2.366,-1.634,0;-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;-1.567,-5.7141,0;-.701,-6.2141,0;-1.384,-6.3971,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-1.067,-4.8481,0;-.201,-5.3481,0;.299,-4.4821,0;-.567,-3.9821,0;.799,-3.616,0;-.067,-3.116,0;1.299,-2.75,0;-.433,-2.25,0;2.1662,.2456,0;2.616,-1.201,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;

Duplicates DB02981_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02981_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02981_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02981_p0.sdf

Formula	C₁₄H₂₃N₂O₇P
MW	362.32
InChIKey	NHVFCSUYJRWFNW-FMKOGKGQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.51
logP	1.8288
PSA	159.02
MR	86.6456
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-369.10498
PM7_Total_Energy_ev	-4648.96585
PM7_Electronic_Energy_ev	-34316.91721
PM7_Dipole_Debye	5.13628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	366.82
PM7_COSMO_Volue_cubic_ang	415.3
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	8.414
PM7_Global_Hardness_ev	4.207
PM7_Global_Softness_ev	0.2376990729736154
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-1.05175
PM7_Electrophilicity_ev	2.9156416686474924
OPENEYE_Name	(2~{S})-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]hexanoic acid
SMILES	c1c(c(c(c(n1)C)O)CNC(C(=O)O)CCCC)COP(=O)(O)O
Canonical_SMILES	CCCC[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
InChI	1/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/f/h18,20-21H
InChI_3D	1S/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/t12-/m0/s1
AuxInfo	1/1/N:8,7,11,12,13,1,9,10,5,2,3,14,4,6,15,16,19,17,20,18,21,22,23,24/E:(18,19)(20,21,22)/F:8,7,11,12,13,1,9,10,5,2,3,14,4,6,15,16,19,20,17,21,22,18,23,24/E:(20,21)/rA:47cCCCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;;s3;s2;s8;s11;s12;s6s13;s1d5;s9s14;d6;;s4;s6;;;s10;d18s21s22s23;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s19;s20;s21;s22;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.366,-1.634,0;1.735,2.0001,0;-1.134,-5.9641,0;0,-1,0;-1.7328,-.0038,0;-.634,-5.0981,0;-.134,-4.2321,0;.366,-3.366,0;.866,-2.5,0;0,2.0104,0;0,-2,0;.866,-.7679,0;-4.3287,-1.5075,0;1.7328,-.0038,0;2.366,-1.634,0;-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;-1.567,-5.7141,0;-.701,-6.2141,0;-1.384,-6.3971,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-1.067,-4.8481,0;-.201,-5.3481,0;.299,-4.4821,0;-.567,-3.9821,0;.799,-3.616,0;-.067,-3.116,0;1.299,-2.75,0;-.433,-2.25,0;2.1662,.2456,0;2.616,-1.201,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;
Duplicates	DB02981_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02981_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02981_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02981_p0.sdf