CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100228 (249)

Formula C₂₃H₃₆N₄O₇

MW 480.56

InChIKey RJUNDKRLCTZQKT-DNIFXNDONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 70

Rotat_Bonds 19

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 1.17

logP 2.2471

PSA 144.09

MR 123.971

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.44043

PM7_Total_Energy_ev -6124.17674

PM7_Electronic_Energy_ev -55654.48455

PM7_Dipole_Debye 2.46809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.599

PM7_LUMO_Energy_ev -0.067

PM7_COSMO_Area_square_ang 515.38

PM7_COSMO_Volue_cubic_ang 616.21

PM7_Electron_Affinity_ev 0.067

PM7_Ionization_Energy_ev 9.599

PM7_Energy_Gap_ev 9.532

PM7_Global_Hardness_ev 4.766

PM7_Global_Softness_ev 0.209819555182543

PM7_Chemical_Potential_ev -4.833

PM7_Electronigativity_ev 4.833

PM7_Back_Donation_Energy_ev -1.1915

PM7_Electrophilicity_ev 2.4504709399916074

OPENEYE_Name benzyl ~{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 c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(OC)OC)C)CC(C)C

Canonical_SMILES COC(CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)C)OC

InChI 1/C23H36N4O7/c1-15(2)11-18(27-23(31)34-14-17-9-7-6-8-10-17)22(30)26-16(3)21(29)25-12-19(28)24-13-20(32-4)33-5/h6-10,15-16,18,20H,11-14H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H,27,31)/f/h24-27H

InChI_3D 1S/C23H36N4O7/c1-15(2)11-18(27-23(31)34-14-17-9-7-6-8-10-17)22(30)26-16(3)21(29)25-12-19(28)24-13-20(32-4)33-5/h6-10,15-16,18,20H,11-14H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H,27,31)/t16-,18-/m0/s1

AuxInfo 1/1/N:12,13,11,14,15,1,2,3,4,5,18,17,19,16,22,20,6,21,7,23,8,9,10,25,24,26,27,28,29,30,31,33,34,32/E:(1,2)(4,5)(7,8)(9,10)(32,33)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s6;s7;;;s8s11;s9s18;s12s13s18;s19;s8s17;s7s19;s9s20;s10s21;d7;d8;d9;d10;s10s16;s14s23;s15s23;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.8301,11.1085,0;-2.0981,9.1085,0;-1.2321,6.8764,0;-.866,4.5104,0;-.366,8.1085,0;-3.5981,4.7783,0;-3.2321,3.4123,0;-4.5622,14.8405,0;-6.5622,11.3764,0;0,3.0104,0;-2.9641,10.6085,0;-2.2321,5.1444,0;-4.6962,12.6085,0;-1.2321,8.6085,0;-1.7321,6.0104,0;-2.7321,4.2783,0;-5.5622,13.1085,0;-2.0981,10.1085,0;-3.8301,12.1085,0;-1.7321,7.7425,0;-.866,5.5104,0;-4.6962,10.6085,0;-2.9641,8.6085,0;-.2321,6.8764,0;-1.7321,4.0104,0;0,4.0104,0;-5.0622,13.9745,0;-6.0622,12.2425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,7.6755,0;-.116,8.5415,0;.067,7.8585,0;-3.3481,5.2114,0;-3.8481,4.3453,0;-4.0311,5.0283,0;-2.799,3.1623,0;-3.6651,3.6623,0;-3.4821,2.9793,0;-4.1292,14.5905,0;-4.9952,15.0905,0;-4.3122,15.2735,0;-6.9952,11.6264,0;-6.1292,11.1264,0;-6.8122,10.9434,0;-.5,3.0104,0;.5,3.0104,0;-3.2141,10.1755,0;-2.7141,11.0415,0;-2.6651,5.3944,0;-1.799,4.8944,0;-4.9462,12.1755,0;-4.4462,13.0415,0;-.9821,9.0415,0;-2.1651,6.2604,0;-2.299,4.0283,0;-5.9952,13.3585,0;-1.6651,10.3585,0;-3.3971,12.3585,0;-2.2321,7.7425,0;-.433,5.7604,0;

Duplicates CHEMBL100228

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100228.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100228.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100228.sdf

Formula	C₂₃H₃₆N₄O₇
MW	480.56
InChIKey	RJUNDKRLCTZQKT-DNIFXNDONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	70
Rotat_Bonds	19
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	1.17
logP	2.2471
PSA	144.09
MR	123.971
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.44043
PM7_Total_Energy_ev	-6124.17674
PM7_Electronic_Energy_ev	-55654.48455
PM7_Dipole_Debye	2.46809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.599
PM7_LUMO_Energy_ev	-0.067
PM7_COSMO_Area_square_ang	515.38
PM7_COSMO_Volue_cubic_ang	616.21
PM7_Electron_Affinity_ev	0.067
PM7_Ionization_Energy_ev	9.599
PM7_Energy_Gap_ev	9.532
PM7_Global_Hardness_ev	4.766
PM7_Global_Softness_ev	0.209819555182543
PM7_Chemical_Potential_ev	-4.833
PM7_Electronigativity_ev	4.833
PM7_Back_Donation_Energy_ev	-1.1915
PM7_Electrophilicity_ev	2.4504709399916074
OPENEYE_Name	benzyl ~{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	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(OC)OC)C)CC(C)C
Canonical_SMILES	COC(CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)C)OC
InChI	1/C23H36N4O7/c1-15(2)11-18(27-23(31)34-14-17-9-7-6-8-10-17)22(30)26-16(3)21(29)25-12-19(28)24-13-20(32-4)33-5/h6-10,15-16,18,20H,11-14H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H,27,31)/f/h24-27H
InChI_3D	1S/C23H36N4O7/c1-15(2)11-18(27-23(31)34-14-17-9-7-6-8-10-17)22(30)26-16(3)21(29)25-12-19(28)24-13-20(32-4)33-5/h6-10,15-16,18,20H,11-14H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H,27,31)/t16-,18-/m0/s1
AuxInfo	1/1/N:12,13,11,14,15,1,2,3,4,5,18,17,19,16,22,20,6,21,7,23,8,9,10,25,24,26,27,28,29,30,31,33,34,32/E:(1,2)(4,5)(7,8)(9,10)(32,33)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s6;s7;;;s8s11;s9s18;s12s13s18;s19;s8s17;s7s19;s9s20;s10s21;d7;d8;d9;d10;s10s16;s14s23;s15s23;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.8301,11.1085,0;-2.0981,9.1085,0;-1.2321,6.8764,0;-.866,4.5104,0;-.366,8.1085,0;-3.5981,4.7783,0;-3.2321,3.4123,0;-4.5622,14.8405,0;-6.5622,11.3764,0;0,3.0104,0;-2.9641,10.6085,0;-2.2321,5.1444,0;-4.6962,12.6085,0;-1.2321,8.6085,0;-1.7321,6.0104,0;-2.7321,4.2783,0;-5.5622,13.1085,0;-2.0981,10.1085,0;-3.8301,12.1085,0;-1.7321,7.7425,0;-.866,5.5104,0;-4.6962,10.6085,0;-2.9641,8.6085,0;-.2321,6.8764,0;-1.7321,4.0104,0;0,4.0104,0;-5.0622,13.9745,0;-6.0622,12.2425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,7.6755,0;-.116,8.5415,0;.067,7.8585,0;-3.3481,5.2114,0;-3.8481,4.3453,0;-4.0311,5.0283,0;-2.799,3.1623,0;-3.6651,3.6623,0;-3.4821,2.9793,0;-4.1292,14.5905,0;-4.9952,15.0905,0;-4.3122,15.2735,0;-6.9952,11.6264,0;-6.1292,11.1264,0;-6.8122,10.9434,0;-.5,3.0104,0;.5,3.0104,0;-3.2141,10.1755,0;-2.7141,11.0415,0;-2.6651,5.3944,0;-1.799,4.8944,0;-4.9462,12.1755,0;-4.4462,13.0415,0;-.9821,9.0415,0;-2.1651,6.2604,0;-2.299,4.0283,0;-5.9952,13.3585,0;-1.6651,10.3585,0;-3.3971,12.3585,0;-2.2321,7.7425,0;-.433,5.7604,0;
Duplicates	CHEMBL100228
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100228.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100228.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100228.sdf