CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112022 (13143)

Formula C₂₂H₃₃N₃O₅

MW 419.52

InChIKey KCZPDOXBSNGKKC-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 16

Unbranched_Chain 4

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 2.85

logP 3.3462

PSA 113.6

MR 114.192

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.28641

PM7_Total_Energy_ev -5184.33196

PM7_Electronic_Energy_ev -46833.71068

PM7_Dipole_Debye 7.66603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 443.86

PM7_COSMO_Volue_cubic_ang 554.04

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 9.109

PM7_Global_Hardness_ev 4.5545

PM7_Global_Softness_ev 0.2195630694917115

PM7_Chemical_Potential_ev -5.0465

PM7_Electronigativity_ev 5.0465

PM7_Back_Donation_Energy_ev -1.138625

PM7_Electrophilicity_ev 2.7958241574267206

OPENEYE_Name benzyl ~{N}-[(1~{S})-3-methyl-1-[[(1~{S})-3-methyl-1-(2-oxoethylcarbamoyl)butyl]carbamoyl]butyl]carbamate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NCC=O)CC(C)C)CC(C)C

Canonical_SMILES O=CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)CC(C)C

InChI 1/C22H33N3O5/c1-15(2)12-18(20(27)23-10-11-26)24-21(28)19(13-16(3)4)25-22(29)30-14-17-8-6-5-7-9-17/h5-9,11,15-16,18-19H,10,12-14H2,1-4H3,(H,23,27)(H,24,28)(H,25,29)/f/h23-25H

InChI_3D 1S/C22H33N3O5/c1-15(2)12-18(20(27)23-10-11-26)24-21(28)19(13-16(3)4)25-22(29)30-14-17-8-6-5-7-9-17/h5-9,11,15-16,18-19H,10,12-14H2,1-4H3,(H,23,27)(H,24,28)(H,25,29)/t18-,19-/m0/s1

AuxInfo 1/1/N:11,12,13,14,1,2,3,4,5,16,7,17,18,15,21,22,6,19,20,8,9,10,23,24,25,26,27,28,29,30/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s6;s7;;;s8s17;s9s18;s11s12s17;s13s14s18;s8s16;s9s19;s10s20;d7;d8;d9;d10;s10s15;s1;s2;s3;s4;s5;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.4641,11.4745,0;2.9641,8.8764,0;2.5981,6.5104,0;.866,4.5104,0;5.3301,6.7783,0;4.9641,5.4123,0;-.134,7.2425,0;.232,8.6085,0;0,3.0104,0;2.9641,10.6085,0;3.9641,7.1444,0;1.232,6.8764,0;3.4641,8.0104,0;1.732,6.0104,0;4.4641,6.2783,0;.732,7.7425,0;3.4641,9.7424,0;2.5981,7.5104,0;.866,5.5104,0;1.4641,11.4745,0;1.9641,8.8764,0;3.4641,6.0104,0;1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7141,11.9075,0;5.0801,7.2114,0;5.5801,6.3453,0;5.7631,7.0283,0;5.3971,5.6623,0;4.5311,5.1623,0;5.2141,4.9793,0;.116,6.8094,0;-.384,7.6755,0;-.567,6.9925,0;.6651,8.8585,0;-.201,8.3585,0;-.018,9.0415,0;.5,3.0104,0;-.5,3.0104,0;2.5311,10.3585,0;3.3971,10.8585,0;4.3971,7.3944,0;3.5311,6.8944,0;.799,6.6264,0;1.6651,7.1264,0;3.8971,8.2604,0;1.982,5.5774,0;4.0311,6.0283,0;1.1651,7.9925,0;3.9641,9.7424,0;2.1651,7.7604,0;.433,5.7604,0;

Duplicates CHEMBL112022

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112022.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112022.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112022.sdf

Formula	C₂₂H₃₃N₃O₅
MW	419.52
InChIKey	KCZPDOXBSNGKKC-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	16
Unbranched_Chain	4
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	2.85
logP	3.3462
PSA	113.6
MR	114.192
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.28641
PM7_Total_Energy_ev	-5184.33196
PM7_Electronic_Energy_ev	-46833.71068
PM7_Dipole_Debye	7.66603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	443.86
PM7_COSMO_Volue_cubic_ang	554.04
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	9.109
PM7_Global_Hardness_ev	4.5545
PM7_Global_Softness_ev	0.2195630694917115
PM7_Chemical_Potential_ev	-5.0465
PM7_Electronigativity_ev	5.0465
PM7_Back_Donation_Energy_ev	-1.138625
PM7_Electrophilicity_ev	2.7958241574267206
OPENEYE_Name	benzyl ~{N}-[(1~{S})-3-methyl-1-[[(1~{S})-3-methyl-1-(2-oxoethylcarbamoyl)butyl]carbamoyl]butyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NCC=O)CC(C)C)CC(C)C
Canonical_SMILES	O=CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)CC(C)C
InChI	1/C22H33N3O5/c1-15(2)12-18(20(27)23-10-11-26)24-21(28)19(13-16(3)4)25-22(29)30-14-17-8-6-5-7-9-17/h5-9,11,15-16,18-19H,10,12-14H2,1-4H3,(H,23,27)(H,24,28)(H,25,29)/f/h23-25H
InChI_3D	1S/C22H33N3O5/c1-15(2)12-18(20(27)23-10-11-26)24-21(28)19(13-16(3)4)25-22(29)30-14-17-8-6-5-7-9-17/h5-9,11,15-16,18-19H,10,12-14H2,1-4H3,(H,23,27)(H,24,28)(H,25,29)/t18-,19-/m0/s1
AuxInfo	1/1/N:11,12,13,14,1,2,3,4,5,16,7,17,18,15,21,22,6,19,20,8,9,10,23,24,25,26,27,28,29,30/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s6;s7;;;s8s17;s9s18;s11s12s17;s13s14s18;s8s16;s9s19;s10s20;d7;d8;d9;d10;s10s15;s1;s2;s3;s4;s5;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.4641,11.4745,0;2.9641,8.8764,0;2.5981,6.5104,0;.866,4.5104,0;5.3301,6.7783,0;4.9641,5.4123,0;-.134,7.2425,0;.232,8.6085,0;0,3.0104,0;2.9641,10.6085,0;3.9641,7.1444,0;1.232,6.8764,0;3.4641,8.0104,0;1.732,6.0104,0;4.4641,6.2783,0;.732,7.7425,0;3.4641,9.7424,0;2.5981,7.5104,0;.866,5.5104,0;1.4641,11.4745,0;1.9641,8.8764,0;3.4641,6.0104,0;1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7141,11.9075,0;5.0801,7.2114,0;5.5801,6.3453,0;5.7631,7.0283,0;5.3971,5.6623,0;4.5311,5.1623,0;5.2141,4.9793,0;.116,6.8094,0;-.384,7.6755,0;-.567,6.9925,0;.6651,8.8585,0;-.201,8.3585,0;-.018,9.0415,0;.5,3.0104,0;-.5,3.0104,0;2.5311,10.3585,0;3.3971,10.8585,0;4.3971,7.3944,0;3.5311,6.8944,0;.799,6.6264,0;1.6651,7.1264,0;3.8971,8.2604,0;1.982,5.5774,0;4.0311,6.0283,0;1.1651,7.9925,0;3.9641,9.7424,0;2.1651,7.7604,0;.433,5.7604,0;
Duplicates	CHEMBL112022
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112022.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112022.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112022.sdf