CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44759_p0 (13433)

Formula C₁₄H₂₄N₃O₇P

MW 377.33

InChIKey GQMAOPRRHWJXFB-WKKFVWBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.79

logP 1.4679

PSA 185.04

MR 89.353

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -360.6664

PM7_Total_Energy_ev -4848.4279

PM7_Electronic_Energy_ev -37048.63692

PM7_Dipole_Debye 4.29186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.159

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 368.23

PM7_COSMO_Volue_cubic_ang 431.59

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 9.159

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -4.982

PM7_Electronigativity_ev 4.982

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 2.971070624850371

OPENEYE_Name (2~{S})-6-amino-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]hexanoic acid

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

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

InChI 1/C14H24N3O7P/c1-9-13(18)11(10(6-16-9)8-24-25(21,22)23)7-17-12(14(19)20)4-2-3-5-15/h6,12,17-18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/f/h19,21-22H

InChI_3D 1S/C14H24N3O7P/c1-9-13(18)11(10(6-16-9)8-24-25(21,22)23)7-17-12(14(19)20)4-2-3-5-15/h6,12,17-18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/t12-/m0/s1

AuxInfo 1/1/N:7,10,11,12,13,1,8,9,5,2,3,14,4,6,16,15,17,20,18,21,19,22,23,24,25/E:(19,20)(21,22,23)/F:7,10,11,12,13,1,8,9,5,2,3,14,4,6,16,15,17,20,21,18,22,23,19,24,25/E:(21,22)/rA:49cCCCCCCCCCCCCCCNNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;s3;s2;;s10;s10;s11;s6s12;s1d5;s13;s8s14;d6;;s4;s6;;;s9;d19s22s23s24;s1;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s20;s21;s22;s23;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.366,-3.366,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;2.5981,-3.5,0;3.4641,-4,0;1.7321,-3,0;4.3301,-4.5,0;.866,-2.5,0;0,2.0104,0;5.1962,-5,0;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;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.3481,-3.933,0;2.8481,-3.067,0;3.7141,-3.567,0;3.2141,-4.433,0;1.9821,-2.567,0;1.4821,-3.433,0;4.5801,-4.067,0;4.0801,-4.933,0;1.116,-2.067,0;5.6292,-4.75,0;5.1962,-5.5,0;-.433,-2.25,0;2.1662,.2456,0;-.884,-3.799,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;

Duplicates ChEBI44759_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44759_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44759_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44759_p0.sdf

Formula	C₁₄H₂₄N₃O₇P
MW	377.33
InChIKey	GQMAOPRRHWJXFB-WKKFVWBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.79
logP	1.4679
PSA	185.04
MR	89.353
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-360.6664
PM7_Total_Energy_ev	-4848.4279
PM7_Electronic_Energy_ev	-37048.63692
PM7_Dipole_Debye	4.29186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.159
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	368.23
PM7_COSMO_Volue_cubic_ang	431.59
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	9.159
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-4.982
PM7_Electronigativity_ev	4.982
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	2.971070624850371
OPENEYE_Name	(2~{S})-6-amino-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]hexanoic acid
SMILES	c1c(c(c(c(n1)C)O)CNC(C(=O)O)CCCCN)COP(=O)(O)O
Canonical_SMILES	NCCCC[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
InChI	1/C14H24N3O7P/c1-9-13(18)11(10(6-16-9)8-24-25(21,22)23)7-17-12(14(19)20)4-2-3-5-15/h6,12,17-18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/f/h19,21-22H
InChI_3D	1S/C14H24N3O7P/c1-9-13(18)11(10(6-16-9)8-24-25(21,22)23)7-17-12(14(19)20)4-2-3-5-15/h6,12,17-18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/t12-/m0/s1
AuxInfo	1/1/N:7,10,11,12,13,1,8,9,5,2,3,14,4,6,16,15,17,20,18,21,19,22,23,24,25/E:(19,20)(21,22,23)/F:7,10,11,12,13,1,8,9,5,2,3,14,4,6,16,15,17,20,21,18,22,23,19,24,25/E:(21,22)/rA:49cCCCCCCCCCCCCCCNNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;s3;s2;;s10;s10;s11;s6s12;s1d5;s13;s8s14;d6;;s4;s6;;;s9;d19s22s23s24;s1;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s20;s21;s22;s23;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.366,-3.366,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;2.5981,-3.5,0;3.4641,-4,0;1.7321,-3,0;4.3301,-4.5,0;.866,-2.5,0;0,2.0104,0;5.1962,-5,0;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;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.3481,-3.933,0;2.8481,-3.067,0;3.7141,-3.567,0;3.2141,-4.433,0;1.9821,-2.567,0;1.4821,-3.433,0;4.5801,-4.067,0;4.0801,-4.933,0;1.116,-2.067,0;5.6292,-4.75,0;5.1962,-5.5,0;-.433,-2.25,0;2.1662,.2456,0;-.884,-3.799,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;
Duplicates	ChEBI44759_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44759_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44759_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44759_p0.sdf