CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100630 (667)

Formula C₂₀H₃₈N₄O₇

MW 446.54

InChIKey PNESGNHHMRVOFW-KWWUYQCLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 68

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.8

logP 1.8454

PSA 144.09

MR 113.943

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.9099

PM7_Total_Energy_ev -5783.77655

PM7_Electronic_Energy_ev -53052.14634

PM7_Dipole_Debye 4.73272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.431

PM7_LUMO_Energy_ev 0.487

PM7_COSMO_Area_square_ang 470.5

PM7_COSMO_Volue_cubic_ang 582.48

PM7_Electron_Affinity_ev -0.487

PM7_Ionization_Energy_ev 9.431

PM7_Energy_Gap_ev 9.918

PM7_Global_Hardness_ev 4.959

PM7_Global_Softness_ev 0.20165355918531963

PM7_Chemical_Potential_ev -4.472

PM7_Electronigativity_ev 4.472

PM7_Back_Donation_Energy_ev -1.23975

PM7_Electrophilicity_ev 2.0164129864892115

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S})-1-[[(1~{S})-2-[[2-(2,2-dimethoxyethylamino)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate

SMILES C(=O)(CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)NCC(OC)OC

Canonical_SMILES COC(CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C)OC

InChI 1/C20H38N4O7/c1-12(2)9-14(24-19(28)31-20(4,5)6)18(27)23-13(3)17(26)22-10-15(25)21-11-16(29-7)30-8/h12-14,16H,9-11H2,1-8H3,(H,21,25)(H,22,26)(H,23,27)(H,24,28)/f/h21-24H

InChI_3D 1S/C20H38N4O7/c1-12(2)9-14(24-19(28)31-20(4,5)6)18(27)23-13(3)17(26)22-10-15(25)21-11-16(29-7)30-8/h12-14,16H,9-11H2,1-8H3,(H,21,25)(H,22,26)(H,23,27)(H,24,28)/t13-,14-/m0/s1

AuxInfo 1/1/N:6,7,5,8,9,10,11,12,14,13,15,18,16,17,1,19,2,3,4,20,22,21,23,24,25,26,27,28,30,31,29/E:(1,2)(4,5,6)(7,8)(29,30)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;;;s2s5;s3s14;s6s7s14;s15;s8s9s10;s2s13;s1s15;s3s16;s4s17;d1;d2;d3;d4;s4s20;s11s19;s12s19;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;s15;s16;s17;s18;s19;s21;s22;s23;s24;/rC:;-.5,-2.5981,0;-2.7321,-3.4641,0;-5.0981,-3.8301,0;-.134,-3.9641,0;-4.8301,-1.0981,0;-6.1962,-1.4641,0;-7.5981,-4.6962,0;-6.5981,-3.6962,0;-6.5981,-5.6962,0;-1.2321,3.5981,0;2.2321,1.5981,0;-.5,-.866,0;-4.4641,-2.4641,0;0,1.7321,0;-1,-3.4641,0;-3.5981,-2.9641,0;-5.3301,-1.9641,0;.5,2.5981,0;-6.5981,-4.6962,0;-1,-1.7321,0;-.5,.866,0;-1.866,-2.9641,0;-4.0981,-3.8301,0;1,0,0;.5,-2.5981,0;-2.7321,-4.4641,0;-5.5981,-2.9641,0;-5.5981,-4.6962,0;-.366,3.0981,0;1.366,2.0981,0;.116,-3.5311,0;.299,-4.2141,0;-.384,-4.3971,0;-4.3971,-1.3481,0;-5.2631,-.8481,0;-4.5801,-.6651,0;-5.9462,-1.0311,0;-6.6292,-1.2141,0;-6.4462,-1.8971,0;-7.5981,-5.1962,0;-7.5981,-4.1962,0;-8.0981,-4.6962,0;-7.0981,-3.6962,0;-6.0981,-3.6962,0;-6.5981,-3.1962,0;-6.0981,-5.6962,0;-7.0981,-5.6962,0;-6.5981,-6.1962,0;-1.4821,3.1651,0;-1.6651,3.8481,0;-.9821,4.0311,0;2.4821,2.0311,0;1.9821,1.1651,0;2.6651,1.3481,0;-.067,-1.116,0;-.933,-.616,0;-4.2141,-2.0311,0;-4.7141,-2.8971,0;.433,1.4821,0;-.433,1.9821,0;-1.25,-3.8971,0;-3.3481,-2.5311,0;-5.5801,-2.3971,0;.75,3.0311,0;-1.5,-1.7321,0;-1,.866,0;-1.866,-2.4641,0;-3.8481,-4.2631,0;

Duplicates CHEMBL100630

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100630.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100630.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100630.sdf

Formula	C₂₀H₃₈N₄O₇
MW	446.54
InChIKey	PNESGNHHMRVOFW-KWWUYQCLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	68
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.8
logP	1.8454
PSA	144.09
MR	113.943
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.9099
PM7_Total_Energy_ev	-5783.77655
PM7_Electronic_Energy_ev	-53052.14634
PM7_Dipole_Debye	4.73272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.431
PM7_LUMO_Energy_ev	0.487
PM7_COSMO_Area_square_ang	470.5
PM7_COSMO_Volue_cubic_ang	582.48
PM7_Electron_Affinity_ev	-0.487
PM7_Ionization_Energy_ev	9.431
PM7_Energy_Gap_ev	9.918
PM7_Global_Hardness_ev	4.959
PM7_Global_Softness_ev	0.20165355918531963
PM7_Chemical_Potential_ev	-4.472
PM7_Electronigativity_ev	4.472
PM7_Back_Donation_Energy_ev	-1.23975
PM7_Electrophilicity_ev	2.0164129864892115
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S})-1-[[(1~{S})-2-[[2-(2,2-dimethoxyethylamino)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate
SMILES	C(=O)(CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)NCC(OC)OC
Canonical_SMILES	COC(CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C)OC
InChI	1/C20H38N4O7/c1-12(2)9-14(24-19(28)31-20(4,5)6)18(27)23-13(3)17(26)22-10-15(25)21-11-16(29-7)30-8/h12-14,16H,9-11H2,1-8H3,(H,21,25)(H,22,26)(H,23,27)(H,24,28)/f/h21-24H
InChI_3D	1S/C20H38N4O7/c1-12(2)9-14(24-19(28)31-20(4,5)6)18(27)23-13(3)17(26)22-10-15(25)21-11-16(29-7)30-8/h12-14,16H,9-11H2,1-8H3,(H,21,25)(H,22,26)(H,23,27)(H,24,28)/t13-,14-/m0/s1
AuxInfo	1/1/N:6,7,5,8,9,10,11,12,14,13,15,18,16,17,1,19,2,3,4,20,22,21,23,24,25,26,27,28,30,31,29/E:(1,2)(4,5,6)(7,8)(29,30)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;;;s2s5;s3s14;s6s7s14;s15;s8s9s10;s2s13;s1s15;s3s16;s4s17;d1;d2;d3;d4;s4s20;s11s19;s12s19;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;s15;s16;s17;s18;s19;s21;s22;s23;s24;/rC:;-.5,-2.5981,0;-2.7321,-3.4641,0;-5.0981,-3.8301,0;-.134,-3.9641,0;-4.8301,-1.0981,0;-6.1962,-1.4641,0;-7.5981,-4.6962,0;-6.5981,-3.6962,0;-6.5981,-5.6962,0;-1.2321,3.5981,0;2.2321,1.5981,0;-.5,-.866,0;-4.4641,-2.4641,0;0,1.7321,0;-1,-3.4641,0;-3.5981,-2.9641,0;-5.3301,-1.9641,0;.5,2.5981,0;-6.5981,-4.6962,0;-1,-1.7321,0;-.5,.866,0;-1.866,-2.9641,0;-4.0981,-3.8301,0;1,0,0;.5,-2.5981,0;-2.7321,-4.4641,0;-5.5981,-2.9641,0;-5.5981,-4.6962,0;-.366,3.0981,0;1.366,2.0981,0;.116,-3.5311,0;.299,-4.2141,0;-.384,-4.3971,0;-4.3971,-1.3481,0;-5.2631,-.8481,0;-4.5801,-.6651,0;-5.9462,-1.0311,0;-6.6292,-1.2141,0;-6.4462,-1.8971,0;-7.5981,-5.1962,0;-7.5981,-4.1962,0;-8.0981,-4.6962,0;-7.0981,-3.6962,0;-6.0981,-3.6962,0;-6.5981,-3.1962,0;-6.0981,-5.6962,0;-7.0981,-5.6962,0;-6.5981,-6.1962,0;-1.4821,3.1651,0;-1.6651,3.8481,0;-.9821,4.0311,0;2.4821,2.0311,0;1.9821,1.1651,0;2.6651,1.3481,0;-.067,-1.116,0;-.933,-.616,0;-4.2141,-2.0311,0;-4.7141,-2.8971,0;.433,1.4821,0;-.433,1.9821,0;-1.25,-3.8971,0;-3.3481,-2.5311,0;-5.5801,-2.3971,0;.75,3.0311,0;-1.5,-1.7321,0;-1,.866,0;-1.866,-2.4641,0;-3.8481,-4.2631,0;
Duplicates	CHEMBL100630
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100630.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100630.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100630.sdf