CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189834 (2531966)

Formula C₁₈H₃₅N₂O₅P

MW 390.46

InChIKey PPBWFXADGZLZOS-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 4.177

PSA 103.54

MR 105.003

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.78514

PM7_Total_Energy_ev -4710.20016

PM7_Electronic_Energy_ev -40737.11609

PM7_Dipole_Debye 3.9616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.351

PM7_LUMO_Energy_ev 0.744

PM7_COSMO_Area_square_ang 424.53

PM7_COSMO_Volue_cubic_ang 510.4

PM7_Electron_Affinity_ev -0.744

PM7_Ionization_Energy_ev 8.351

PM7_Energy_Gap_ev 9.095

PM7_Global_Hardness_ev 4.5475

PM7_Global_Softness_ev 0.2199010445299615

PM7_Chemical_Potential_ev -3.8035

PM7_Electronigativity_ev 3.8035

PM7_Back_Donation_Energy_ev -1.136875

PM7_Electrophilicity_ev 1.5906115722924683

OPENEYE_Name isopropyl (2~{S})-2-[[[[(1~{S})-2-isopropoxy-1-methyl-2-oxo-ethyl]amino]-(4-methylpent-3-enyl)phosphoryl]amino]propanoate

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

Canonical_SMILES C[C@@H](C(=O)OC(C)C)N[P@](=O)(N[C@H](C(=O)OC(C)C)C)CCC=C(C)C

InChI 1/C18H35N2O5P/c1-12(2)10-9-11-26(23,19-15(7)17(21)24-13(3)4)20-16(8)18(22)25-14(5)6/h10,13-16H,9,11H2,1-8H3,(H2,19,20,23)/f/h19-20H

InChI_3D 1S/C18H35N2O5P/c1-12(2)10-9-11-26(23,19-15(7)17(21)24-13(3)4)20-16(8)18(22)25-14(5)6/h10,13-16H,9,11H2,1-8H3,(H2,19,20,23)/t15-,16-/m0/s1

AuxInfo 1/1/N:5,6,9,10,11,12,7,8,13,1,14,2,17,18,15,16,3,4,19,20,21,22,23,24,25,26/E:(1,2)(3,4,5,6)(7,8)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s2;;;;;;;s1;s13;s3s7;s4s8;s9s10;s11s12;s15;s16;d3;d4;;s3s17;s4s18;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;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;-.5,-.866,0;.366,4.0981,0;-4.0981,3.0981,0;0,-1.7321,0;-1.5,-.866,0;-.634,5.0981,0;-3.7321,1.7321,0;1.866,3.9641,0;1.866,5.9641,0;-4.4641,5.4641,0;-5.4641,3.7321,0;-.5,.866,0;-1,1.7321,0;-.634,4.0981,0;-3.2321,2.5981,0;1.866,4.9641,0;-4.9641,4.5981,0;-.634,3.0981,0;-2.366,2.0981,0;.866,3.2321,0;-4.9641,2.5981,0;-2,3.4641,0;.866,4.9641,0;-4.0981,4.0981,0;-1.5,2.5981,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.134,5.0981,0;-.134,5.0981,0;-.634,5.5981,0;-3.299,1.4821,0;-4.1651,1.9821,0;-3.9821,1.299,0;1.366,3.9641,0;2.366,3.9641,0;1.866,3.4641,0;2.366,5.9641,0;1.366,5.9641,0;1.866,6.4641,0;-4.0311,5.2141,0;-4.8971,5.7141,0;-4.2141,5.8971,0;-5.0311,3.4821,0;-5.8971,3.9821,0;-5.7141,3.299,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.134,4.0981,0;-2.9821,3.0311,0;2.366,4.9641,0;-5.3971,4.8481,0;-.201,2.8481,0;-2.366,1.5981,0;

Duplicates CHEMBL5189834

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189834.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189834.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189834.sdf

Formula	C₁₈H₃₅N₂O₅P
MW	390.46
InChIKey	PPBWFXADGZLZOS-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	4.177
PSA	103.54
MR	105.003
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.78514
PM7_Total_Energy_ev	-4710.20016
PM7_Electronic_Energy_ev	-40737.11609
PM7_Dipole_Debye	3.9616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.351
PM7_LUMO_Energy_ev	0.744
PM7_COSMO_Area_square_ang	424.53
PM7_COSMO_Volue_cubic_ang	510.4
PM7_Electron_Affinity_ev	-0.744
PM7_Ionization_Energy_ev	8.351
PM7_Energy_Gap_ev	9.095
PM7_Global_Hardness_ev	4.5475
PM7_Global_Softness_ev	0.2199010445299615
PM7_Chemical_Potential_ev	-3.8035
PM7_Electronigativity_ev	3.8035
PM7_Back_Donation_Energy_ev	-1.136875
PM7_Electrophilicity_ev	1.5906115722924683
OPENEYE_Name	isopropyl (2~{S})-2-[[[[(1~{S})-2-isopropoxy-1-methyl-2-oxo-ethyl]amino]-(4-methylpent-3-enyl)phosphoryl]amino]propanoate
SMILES	C(=C(C)C)CCP(=O)(NC(C(=O)OC(C)C)C)NC(C(=O)OC(C)C)C
Canonical_SMILES	C[C@@H](C(=O)OC(C)C)N[P@](=O)(N[C@H](C(=O)OC(C)C)C)CCC=C(C)C
InChI	1/C18H35N2O5P/c1-12(2)10-9-11-26(23,19-15(7)17(21)24-13(3)4)20-16(8)18(22)25-14(5)6/h10,13-16H,9,11H2,1-8H3,(H2,19,20,23)/f/h19-20H
InChI_3D	1S/C18H35N2O5P/c1-12(2)10-9-11-26(23,19-15(7)17(21)24-13(3)4)20-16(8)18(22)25-14(5)6/h10,13-16H,9,11H2,1-8H3,(H2,19,20,23)/t15-,16-/m0/s1
AuxInfo	1/1/N:5,6,9,10,11,12,7,8,13,1,14,2,17,18,15,16,3,4,19,20,21,22,23,24,25,26/E:(1,2)(3,4,5,6)(7,8)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s2;;;;;;;s1;s13;s3s7;s4s8;s9s10;s11s12;s15;s16;d3;d4;;s3s17;s4s18;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;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;-.5,-.866,0;.366,4.0981,0;-4.0981,3.0981,0;0,-1.7321,0;-1.5,-.866,0;-.634,5.0981,0;-3.7321,1.7321,0;1.866,3.9641,0;1.866,5.9641,0;-4.4641,5.4641,0;-5.4641,3.7321,0;-.5,.866,0;-1,1.7321,0;-.634,4.0981,0;-3.2321,2.5981,0;1.866,4.9641,0;-4.9641,4.5981,0;-.634,3.0981,0;-2.366,2.0981,0;.866,3.2321,0;-4.9641,2.5981,0;-2,3.4641,0;.866,4.9641,0;-4.0981,4.0981,0;-1.5,2.5981,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.134,5.0981,0;-.134,5.0981,0;-.634,5.5981,0;-3.299,1.4821,0;-4.1651,1.9821,0;-3.9821,1.299,0;1.366,3.9641,0;2.366,3.9641,0;1.866,3.4641,0;2.366,5.9641,0;1.366,5.9641,0;1.866,6.4641,0;-4.0311,5.2141,0;-4.8971,5.7141,0;-4.2141,5.8971,0;-5.0311,3.4821,0;-5.8971,3.9821,0;-5.7141,3.299,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.134,4.0981,0;-2.9821,3.0311,0;2.366,4.9641,0;-5.3971,4.8481,0;-.201,2.8481,0;-2.366,1.5981,0;
Duplicates	CHEMBL5189834
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189834.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189834.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189834.sdf