CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195694 (2538425)

Formula C₁₈H₃₅N₂O₆P

MW 406.46

InChIKey NPEWXTDCPIPYGO-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 2.8644

PSA 123.77

MR 106.165

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.09445

PM7_Total_Energy_ev -5004.64047

PM7_Electronic_Energy_ev -43428.54417

PM7_Dipole_Debye 0.75294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev 0.949

PM7_COSMO_Area_square_ang 423.79

PM7_COSMO_Volue_cubic_ang 520.82

PM7_Electron_Affinity_ev -0.949

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 9.672

PM7_Global_Hardness_ev 4.836

PM7_Global_Softness_ev 0.20678246484698098

PM7_Chemical_Potential_ev -3.887

PM7_Electronigativity_ev 3.887

PM7_Back_Donation_Energy_ev -1.209

PM7_Electrophilicity_ev 1.562114247311828

OPENEYE_Name methyl (2~{S})-2-[[[(~{E})-5-hydroxy-4-methyl-pent-3-enyl]-[[(1~{S})-1-methoxycarbonyl-2-methyl-propyl]amino]phosphoryl]amino]-3-methyl-butanoate

SMILES C(=C(C)CO)CCP(=O)(NC(C(=O)OC)C(C)C)NC(C(=O)OC)C(C)C

Canonical_SMILES COC(=O)[C@H](C(C)C)N[P@](=O)(N[C@H](C(=O)OC)C(C)C)CC/C=C(/CO)C

InChI 1/C18H35N2O6P/c1-12(2)15(17(22)25-6)19-27(24,10-8-9-14(5)11-21)20-16(13(3)4)18(23)26-7/h9,12-13,15-16,21H,8,10-11H2,1-7H3,(H2,19,20,24)/f/h19-20H

InChI_3D 1S/C18H35N2O6P/c1-12(2)15(17(22)25-6)19-27(24,10-8-9-14(5)11-21)20-16(13(3)4)18(23)26-7/h9,12-13,15-16,21H,8,10-11H2,1-7H3,(H2,19,20,24)/b14-9+/t15-,16-/m0/s1

AuxInfo 1/1/N:6,7,8,9,5,10,11,12,1,14,13,17,18,2,15,16,3,4,19,20,24,21,22,23,25,26,27/E:(1,2,3,4)(6,7)(12,13)(15,16)(17,18)(19,20)(22,23)(25,26)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s2;;;;;;;s1;s2;s12;s3;s4;s6s7s15;s8s9s16;s15;s16;d3;d4;;s13;s3s10;s4s11;s14s19s20d23;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s24;/rC:;-.5,-.866,0;.366,4.0981,0;-1.366,1.0981,0;-1.5,-.866,0;-1.634,5.0981,0;-2.634,4.0981,0;-3.366,.0981,0;-4.366,1.0981,0;1.866,4.9641,0;.134,1.9641,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;-.634,4.0981,0;-2.366,1.0981,0;-1.634,4.0981,0;-3.366,1.0981,0;-.634,3.0981,0;-2.366,2.0981,0;.866,3.2321,0;-.866,.2321,0;-2,3.4641,0;.5,-2.5981,0;.866,4.9641,0;-.866,1.9641,0;-1.5,2.5981,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-2.134,5.0981,0;-1.134,5.0981,0;-1.634,5.5981,0;-2.634,4.5981,0;-2.634,3.5981,0;-3.134,4.0981,0;-2.866,.0981,0;-3.866,.0981,0;-3.366,-.4019,0;-4.366,.5981,0;-4.366,1.5981,0;-4.866,1.0981,0;1.866,4.4641,0;1.866,5.4641,0;2.366,4.9641,0;.134,1.4641,0;.134,2.4641,0;.634,1.9641,0;-.067,1.116,0;-.933,.616,0;-.433,-1.9821,0;.433,-1.4821,0;-.567,1.9821,0;-1.433,1.4821,0;-.634,4.5981,0;-2.366,.5981,0;-1.634,3.5981,0;-3.366,1.5981,0;-.201,2.8481,0;-2.799,2.3481,0;.25,-3.0311,0;

Duplicates CHEMBL5195694

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195694.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195694.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195694.sdf

Formula	C₁₈H₃₅N₂O₆P
MW	406.46
InChIKey	NPEWXTDCPIPYGO-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	2.8644
PSA	123.77
MR	106.165
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.09445
PM7_Total_Energy_ev	-5004.64047
PM7_Electronic_Energy_ev	-43428.54417
PM7_Dipole_Debye	0.75294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	0.949
PM7_COSMO_Area_square_ang	423.79
PM7_COSMO_Volue_cubic_ang	520.82
PM7_Electron_Affinity_ev	-0.949
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	9.672
PM7_Global_Hardness_ev	4.836
PM7_Global_Softness_ev	0.20678246484698098
PM7_Chemical_Potential_ev	-3.887
PM7_Electronigativity_ev	3.887
PM7_Back_Donation_Energy_ev	-1.209
PM7_Electrophilicity_ev	1.562114247311828
OPENEYE_Name	methyl (2~{S})-2-[[[(~{E})-5-hydroxy-4-methyl-pent-3-enyl]-[[(1~{S})-1-methoxycarbonyl-2-methyl-propyl]amino]phosphoryl]amino]-3-methyl-butanoate
SMILES	C(=C(C)CO)CCP(=O)(NC(C(=O)OC)C(C)C)NC(C(=O)OC)C(C)C
Canonical_SMILES	COC(=O)[C@H](C(C)C)N[P@](=O)(N[C@H](C(=O)OC)C(C)C)CC/C=C(/CO)C
InChI	1/C18H35N2O6P/c1-12(2)15(17(22)25-6)19-27(24,10-8-9-14(5)11-21)20-16(13(3)4)18(23)26-7/h9,12-13,15-16,21H,8,10-11H2,1-7H3,(H2,19,20,24)/f/h19-20H
InChI_3D	1S/C18H35N2O6P/c1-12(2)15(17(22)25-6)19-27(24,10-8-9-14(5)11-21)20-16(13(3)4)18(23)26-7/h9,12-13,15-16,21H,8,10-11H2,1-7H3,(H2,19,20,24)/b14-9+/t15-,16-/m0/s1
AuxInfo	1/1/N:6,7,8,9,5,10,11,12,1,14,13,17,18,2,15,16,3,4,19,20,24,21,22,23,25,26,27/E:(1,2,3,4)(6,7)(12,13)(15,16)(17,18)(19,20)(22,23)(25,26)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s2;;;;;;;s1;s2;s12;s3;s4;s6s7s15;s8s9s16;s15;s16;d3;d4;;s13;s3s10;s4s11;s14s19s20d23;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s24;/rC:;-.5,-.866,0;.366,4.0981,0;-1.366,1.0981,0;-1.5,-.866,0;-1.634,5.0981,0;-2.634,4.0981,0;-3.366,.0981,0;-4.366,1.0981,0;1.866,4.9641,0;.134,1.9641,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;-.634,4.0981,0;-2.366,1.0981,0;-1.634,4.0981,0;-3.366,1.0981,0;-.634,3.0981,0;-2.366,2.0981,0;.866,3.2321,0;-.866,.2321,0;-2,3.4641,0;.5,-2.5981,0;.866,4.9641,0;-.866,1.9641,0;-1.5,2.5981,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-2.134,5.0981,0;-1.134,5.0981,0;-1.634,5.5981,0;-2.634,4.5981,0;-2.634,3.5981,0;-3.134,4.0981,0;-2.866,.0981,0;-3.866,.0981,0;-3.366,-.4019,0;-4.366,.5981,0;-4.366,1.5981,0;-4.866,1.0981,0;1.866,4.4641,0;1.866,5.4641,0;2.366,4.9641,0;.134,1.4641,0;.134,2.4641,0;.634,1.9641,0;-.067,1.116,0;-.933,.616,0;-.433,-1.9821,0;.433,-1.4821,0;-.567,1.9821,0;-1.433,1.4821,0;-.634,4.5981,0;-2.366,.5981,0;-1.634,3.5981,0;-3.366,1.5981,0;-.201,2.8481,0;-2.799,2.3481,0;.25,-3.0311,0;
Duplicates	CHEMBL5195694
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195694.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195694.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195694.sdf