CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02635_p0 (2913)

Formula C₁₄H₂₃N₂O₇P

MW 362.32

InChIKey GZZDWFDWHXPWJK-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 13

Unbranched_Chain 2

Chiral_Centers 2

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 -2.75

logP 1.6847

PSA 159.02

MR 86.6456

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -369.07635

PM7_Total_Energy_ev -4648.82436

PM7_Electronic_Energy_ev -35445.90672

PM7_Dipole_Debye 5.0769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.281

PM7_LUMO_Energy_ev -0.562

PM7_COSMO_Area_square_ang 344.74

PM7_COSMO_Volue_cubic_ang 412.2

PM7_Electron_Affinity_ev 0.562

PM7_Ionization_Energy_ev 9.281

PM7_Energy_Gap_ev 8.719

PM7_Global_Hardness_ev 4.3595

PM7_Global_Softness_ev 0.22938410368161485

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -1.089875

PM7_Electrophilicity_ev 2.777974796421608

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

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

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

InChI 1/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/f/h18,20-21H

InChI_3D 1S/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/t8-,12+/m0/s1

AuxInfo 1/1/N:8,9,7,12,1,10,11,14,5,2,3,13,4,6,15,16,19,17,20,18,21,22,23,24/E:(18,19)(20,21,22)/F:8,9,7,12,1,10,11,14,5,2,3,13,4,6,15,16,19,20,17,21,22,18,23,24/E:(20,21)/rA:47cCCCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;;;s3;s2;s8;s6;s9s12s13;s1d5;s10s13;d6;;s4;s6;;;s11;d18s21s22s23;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s19;s20;s21;s22;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.366,-3.366,0;1.735,2.0001,0;3.4641,-4,0;2.2321,-2.134,0;0,-1,0;-1.7328,-.0038,0;2.5981,-3.5,0;.866,-2.5,0;1.7321,-3,0;0,2.0104,0;0,-2,0;.866,-4.2321,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-.634,-3.366,0;-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;3.2141,-4.433,0;3.7141,-3.567,0;3.8971,-4.25,0;1.799,-1.884,0;2.4821,-1.701,0;2.6651,-2.384,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.3481,-3.933,0;2.8481,-3.067,0;1.116,-2.067,0;1.4821,-3.433,0;-.433,-2.25,0;2.1662,.2456,0;-.884,-3.799,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;

Duplicates DB02635_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02635_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02635_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02635_p0.sdf

Formula	C₁₄H₂₃N₂O₇P
MW	362.32
InChIKey	GZZDWFDWHXPWJK-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	13
Unbranched_Chain	2
Chiral_Centers	2
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	-2.75
logP	1.6847
PSA	159.02
MR	86.6456
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-369.07635
PM7_Total_Energy_ev	-4648.82436
PM7_Electronic_Energy_ev	-35445.90672
PM7_Dipole_Debye	5.0769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.281
PM7_LUMO_Energy_ev	-0.562
PM7_COSMO_Area_square_ang	344.74
PM7_COSMO_Volue_cubic_ang	412.2
PM7_Electron_Affinity_ev	0.562
PM7_Ionization_Energy_ev	9.281
PM7_Energy_Gap_ev	8.719
PM7_Global_Hardness_ev	4.3595
PM7_Global_Softness_ev	0.22938410368161485
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-1.089875
PM7_Electrophilicity_ev	2.777974796421608
OPENEYE_Name	(2~{R},3~{S})-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]-3-methyl-pentanoic acid
SMILES	c1c(c(c(c(n1)C)O)CNC(C(=O)O)C(C)CC)COP(=O)(O)O
Canonical_SMILES	CC[C@@H]([C@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O)C
InChI	1/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/f/h18,20-21H
InChI_3D	1S/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/t8-,12+/m0/s1
AuxInfo	1/1/N:8,9,7,12,1,10,11,14,5,2,3,13,4,6,15,16,19,17,20,18,21,22,23,24/E:(18,19)(20,21,22)/F:8,9,7,12,1,10,11,14,5,2,3,13,4,6,15,16,19,20,17,21,22,18,23,24/E:(20,21)/rA:47cCCCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;;;s3;s2;s8;s6;s9s12s13;s1d5;s10s13;d6;;s4;s6;;;s11;d18s21s22s23;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s19;s20;s21;s22;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.366,-3.366,0;1.735,2.0001,0;3.4641,-4,0;2.2321,-2.134,0;0,-1,0;-1.7328,-.0038,0;2.5981,-3.5,0;.866,-2.5,0;1.7321,-3,0;0,2.0104,0;0,-2,0;.866,-4.2321,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-.634,-3.366,0;-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;3.2141,-4.433,0;3.7141,-3.567,0;3.8971,-4.25,0;1.799,-1.884,0;2.4821,-1.701,0;2.6651,-2.384,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.3481,-3.933,0;2.8481,-3.067,0;1.116,-2.067,0;1.4821,-3.433,0;-.433,-2.25,0;2.1662,.2456,0;-.884,-3.799,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;
Duplicates	DB02635_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02635_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02635_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02635_p0.sdf