CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111926_s0 (13033)

Formula C₂₀H₃₆N₂O₆

MW 400.51

InChIKey IUDBVFIQSSOIDB-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 64

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 1.323

PSA 128.26

MR 105.79

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.31043

PM7_Total_Energy_ev -5087.31521

PM7_Electronic_Energy_ev -43343.58301

PM7_Dipole_Debye 4.1228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.652

PM7_LUMO_Energy_ev -0.288

PM7_COSMO_Area_square_ang 445.18

PM7_COSMO_Volue_cubic_ang 523.08

PM7_Electron_Affinity_ev 0.288

PM7_Ionization_Energy_ev 9.652

PM7_Energy_Gap_ev 9.364

PM7_Global_Hardness_ev 4.682

PM7_Global_Softness_ev 0.21358393848782573

PM7_Chemical_Potential_ev -4.97

PM7_Electronigativity_ev 4.97

PM7_Back_Donation_Energy_ev -1.1705

PM7_Electrophilicity_ev 2.637857753096967

OPENEYE_Name ~{N}-[(1~{S})-1-(hydroxymethyl)-2-[[(1~{S})-1-[(2~{S})-2-(hydroxymethyl)oxirane-2-carbonyl]-3-methyl-butyl]amino]-2-oxo-ethyl]-6-methyl-heptanamide

SMILES C(=O)(C1(CO1)CO)C(CC(C)C)NC(=O)C(CO)NC(=O)CCCCC(C)C

Canonical_SMILES OC[C@@H](C(=O)N[C@H](C(=O)[C@@]1(CO)OC1)CC(C)C)NC(=O)CCCCC(C)C

InChI 1/C20H36N2O6/c1-13(2)7-5-6-8-17(25)21-16(10-23)19(27)22-15(9-14(3)4)18(26)20(11-24)12-28-20/h13-16,23-24H,5-12H2,1-4H3,(H,21,25)(H,22,27)/f/h21-22H

InChI_3D 1S/C20H36N2O6/c1-13(2)7-5-6-8-17(25)21-16(10-23)19(27)22-15(9-14(3)4)18(26)20(11-24)12-28-20/h13-16,23-24H,5-12H2,1-4H3,(H,21,25)(H,22,27)/t15-,16-,20-/m0/s1

AuxInfo 1/1/N:6,7,8,9,13,12,14,10,15,16,11,4,19,20,17,18,2,1,3,5,22,21,28,27,24,23,25,26/E:(1,2)(3,4)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;;;;;s2;s5;s10;s12;s13;;;s1s15;s3s16;s6s7s14;s8s9s15;s3s17;s2s18;d1;d2;d3;s4s5;s11;s16;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s27;s28;/rC:1.9399,.3413,0;5.751,-1.0769,0;3.4403,.2117,0;;1,0,0;10.8488,-.9641,0;11.6591,-2.1231,0;3.4477,3.121,0;2.6374,4.2801,0;6.7357,-1.2513,0;1.3033,-1.7235,0;7.7204,-1.4257,0;8.7051,-1.6,0;9.6898,-1.7744,0;2.2887,2.3107,0;4.2506,-.9473,0;2.1143,1.326,0;4.425,.0374,0;10.6744,-1.9487,0;2.463,3.2954,0;3.099,1.1517,0;5.4097,-.137,0;2.7055,-.302,0;5.1077,-1.8425,0;2.797,-.5539,0;.5,.8682,0;1.4766,-2.7084,0;4.0763,-1.932,0;-.0866,-.4924,0;-.47,.1707,0;10.3565,-.8769,0;11.3411,-1.0512,0;10.936,-.4717,0;11.7463,-1.6308,0;11.5719,-2.6154,0;12.1515,-2.2103,0;3.5349,3.6134,0;3.3605,2.6287,0;3.94,3.0338,0;3.1297,4.1929,0;2.145,4.3672,0;2.7246,4.7724,0;6.8229,-.759,0;6.6485,-1.7436,0;.8108,-1.8102,0;1.7957,-1.6369,0;7.8076,-.9333,0;7.6332,-1.918,0;8.7923,-1.1077,0;8.6179,-2.0924,0;9.7769,-1.282,0;9.6026,-2.2667,0;2.781,2.2235,0;1.7963,2.3979,0;3.7583,-.8601,0;4.743,-1.0345,0;1.622,1.4132,0;4.5122,.5297,0;10.5873,-2.4411,0;1.9707,3.3826,0;3.4207,1.5345,0;5.7314,.2458,0;1.0934,-3.0296,0;3.6063,-2.1027,0;

Duplicates CHEMBL111926_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111926_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111926_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111926_s0.sdf

Formula	C₂₀H₃₆N₂O₆
MW	400.51
InChIKey	IUDBVFIQSSOIDB-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	64
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	1.323
PSA	128.26
MR	105.79
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.31043
PM7_Total_Energy_ev	-5087.31521
PM7_Electronic_Energy_ev	-43343.58301
PM7_Dipole_Debye	4.1228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.652
PM7_LUMO_Energy_ev	-0.288
PM7_COSMO_Area_square_ang	445.18
PM7_COSMO_Volue_cubic_ang	523.08
PM7_Electron_Affinity_ev	0.288
PM7_Ionization_Energy_ev	9.652
PM7_Energy_Gap_ev	9.364
PM7_Global_Hardness_ev	4.682
PM7_Global_Softness_ev	0.21358393848782573
PM7_Chemical_Potential_ev	-4.97
PM7_Electronigativity_ev	4.97
PM7_Back_Donation_Energy_ev	-1.1705
PM7_Electrophilicity_ev	2.637857753096967
OPENEYE_Name	~{N}-[(1~{S})-1-(hydroxymethyl)-2-[[(1~{S})-1-[(2~{S})-2-(hydroxymethyl)oxirane-2-carbonyl]-3-methyl-butyl]amino]-2-oxo-ethyl]-6-methyl-heptanamide
SMILES	C(=O)(C1(CO1)CO)C(CC(C)C)NC(=O)C(CO)NC(=O)CCCCC(C)C
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)[C@@]1(CO)OC1)CC(C)C)NC(=O)CCCCC(C)C
InChI	1/C20H36N2O6/c1-13(2)7-5-6-8-17(25)21-16(10-23)19(27)22-15(9-14(3)4)18(26)20(11-24)12-28-20/h13-16,23-24H,5-12H2,1-4H3,(H,21,25)(H,22,27)/f/h21-22H
InChI_3D	1S/C20H36N2O6/c1-13(2)7-5-6-8-17(25)21-16(10-23)19(27)22-15(9-14(3)4)18(26)20(11-24)12-28-20/h13-16,23-24H,5-12H2,1-4H3,(H,21,25)(H,22,27)/t15-,16-,20-/m0/s1
AuxInfo	1/1/N:6,7,8,9,13,12,14,10,15,16,11,4,19,20,17,18,2,1,3,5,22,21,28,27,24,23,25,26/E:(1,2)(3,4)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;;;;;s2;s5;s10;s12;s13;;;s1s15;s3s16;s6s7s14;s8s9s15;s3s17;s2s18;d1;d2;d3;s4s5;s11;s16;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s27;s28;/rC:1.9399,.3413,0;5.751,-1.0769,0;3.4403,.2117,0;;1,0,0;10.8488,-.9641,0;11.6591,-2.1231,0;3.4477,3.121,0;2.6374,4.2801,0;6.7357,-1.2513,0;1.3033,-1.7235,0;7.7204,-1.4257,0;8.7051,-1.6,0;9.6898,-1.7744,0;2.2887,2.3107,0;4.2506,-.9473,0;2.1143,1.326,0;4.425,.0374,0;10.6744,-1.9487,0;2.463,3.2954,0;3.099,1.1517,0;5.4097,-.137,0;2.7055,-.302,0;5.1077,-1.8425,0;2.797,-.5539,0;.5,.8682,0;1.4766,-2.7084,0;4.0763,-1.932,0;-.0866,-.4924,0;-.47,.1707,0;10.3565,-.8769,0;11.3411,-1.0512,0;10.936,-.4717,0;11.7463,-1.6308,0;11.5719,-2.6154,0;12.1515,-2.2103,0;3.5349,3.6134,0;3.3605,2.6287,0;3.94,3.0338,0;3.1297,4.1929,0;2.145,4.3672,0;2.7246,4.7724,0;6.8229,-.759,0;6.6485,-1.7436,0;.8108,-1.8102,0;1.7957,-1.6369,0;7.8076,-.9333,0;7.6332,-1.918,0;8.7923,-1.1077,0;8.6179,-2.0924,0;9.7769,-1.282,0;9.6026,-2.2667,0;2.781,2.2235,0;1.7963,2.3979,0;3.7583,-.8601,0;4.743,-1.0345,0;1.622,1.4132,0;4.5122,.5297,0;10.5873,-2.4411,0;1.9707,3.3826,0;3.4207,1.5345,0;5.7314,.2458,0;1.0934,-3.0296,0;3.6063,-2.1027,0;
Duplicates	CHEMBL111926_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111926_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111926_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111926_s0.sdf