CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198483 (2541406)

Formula C₃₉H₄₅ClN₆O₅

MW 713.27

InChIKey KMYFFBSCXZDPBK-PVZKXORYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 98

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.97

logP 6.23978

PSA 169.29

MR 196.805

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.24138

PM7_Total_Energy_ev -8260.15441

PM7_Electronic_Energy_ev -104668.35548

PM7_Dipole_Debye 6.18204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev -1.219

PM7_COSMO_Area_square_ang 572.94

PM7_COSMO_Volue_cubic_ang 900.5

PM7_Electron_Affinity_ev 1.219

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 8.128

PM7_Global_Hardness_ev 4.064

PM7_Global_Softness_ev 0.24606299212598426

PM7_Chemical_Potential_ev -5.283

PM7_Electronigativity_ev 5.283

PM7_Back_Donation_Energy_ev -1.016

PM7_Electrophilicity_ev 3.4338200049212597

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-benzyl-2-oxo-2-(p-tolylmethylamino)ethyl]-~{N}'-~{tert}-butyl-2-[3-[[(~{E})-3-(4-chlorophenyl)-2-cyano-prop-2-enoyl]amino]propanoylamino]pentanediamide

SMILES C(#N)C(=Cc1ccc(cc1)Cl)C(=O)NCCC(=O)NC(C(=O)NC(C(=O)NCc2ccc(cc2)C)Cc3ccccc3)CCC(=O)NC(C)(C)C

Canonical_SMILES N#C/C(=Cc1ccc(cc1)Cl)/C(=O)NCCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)Cc1ccccc1)CCC(=O)NC(C)(C)C

InChI 1/C39H45ClN6O5/c1-26-10-12-29(13-11-26)25-43-37(50)33(23-27-8-6-5-7-9-27)45-38(51)32(18-19-35(48)46-39(2,3)4)44-34(47)20-21-42-36(49)30(24-41)22-28-14-16-31(40)17-15-28/h5-17,22,32-33H,18-21,23,25H2,1-4H3,(H,42,49)(H,43,50)(H,44,47)(H,45,51)(H,46,48)/f/h42-46H

InChI_3D 1S/C39H45ClN6O5/c1-26-10-12-29(13-11-26)25-43-37(50)33(23-27-8-6-5-7-9-27)45-38(51)32(18-19-35(48)46-39(2,3)4)44-34(47)20-21-42-36(49)30(24-41)22-28-14-16-31(40)17-15-28/h5-17,22,32-33H,18-21,23,25H2,1-4H3,(H,42,49)(H,43,50)(H,44,47)(H,45,51)(H,46,48)/b30-22+/t32-,33-/m0/s1

AuxInfo 1/1/N:27,28,29,30,2,3,4,7,8,9,10,11,12,5,6,13,14,35,34,33,36,20,31,1,32,16,17,15,18,21,19,38,37,23,24,22,25,26,39,51,40,41,42,43,44,45,47,48,46,49,50/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;;;d9;s10;d5;s6;s5d6;s9d10;d7s8;s11d12;s13d14;s15;s1w20;s21;;;;;s16;;;;s17;s18;s23;s24;s34;s33;s25s31;s26s35;s28s29s30;t1;s22s36;s25s32;s23s38;s26s37;s24s39;d22;d23;d24;d25;d26;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s41;s42;s43;s44;s45;/rC:1.634,11.3764,0;;-.8675,.4975,0;.8675,.4975,0;4.2335,12.8739,0;2.4985,12.8739,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0129,4.0089,0;-5.0129,5.7439,0;-4.0077,4.0089,0;-4.0077,5.7439,0;4.2335,13.8791,0;2.4985,13.8791,0;3.366,12.3764,0;-5.5104,4.8764,0;0,2.0104,0;-3.5,4.8764,0;3.366,14.3868,0;3.366,11.3764,0;2.5,10.8764,0;2.5,9.8764,0;3.366,6.3764,0;5.5,4.8764,0;-1,4.0104,0;1.5,4.8764,0;-6.5104,4.8764,0;8,5.7425,0;7,4.7425,0;7,6.7425,0;0,3.0104,0;-2.5,4.8764,0;3.366,7.3764,0;4.5,4.8764,0;3.5,4.8764,0;3.366,8.3764,0;0,4.0104,0;2.5,4.8764,0;7,5.7425,0;.7679,11.8764,0;3.366,9.3764,0;-1.5,4.8764,0;2.5,5.8764,0;1,4.0104,0;6,5.7425,0;1.634,9.3764,0;4.232,5.8764,0;6,4.0104,0;-1.5,3.1444,0;1,5.7425,0;3.366,15.3868,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.6662,12.6233,0;2.0659,12.6233,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2635,3.5763,0;-5.2635,6.1766,0;-3.759,3.5752,0;-3.759,6.1777,0;4.6673,14.1278,0;2.0648,14.1278,0;3.799,11.1264,0;-6.5104,5.3764,0;-6.5104,4.3764,0;-7.0104,4.8764,0;8,6.2425,0;8,5.2425,0;8.5,5.7425,0;7.5,4.7425,0;6.5,4.7425,0;7,4.2425,0;6.5,6.7425,0;7.5,6.7425,0;7,7.2425,0;-.5,3.0104,0;.5,3.0104,0;-2.5,4.3764,0;-2.5,5.3764,0;2.866,7.3764,0;3.866,7.3764,0;4.5,4.3764,0;4.5,5.3764,0;3.5,4.3764,0;3.5,5.3764,0;2.866,8.3764,0;3.866,8.3764,0;0,4.5104,0;2.5,4.3764,0;3.799,9.6264,0;-1.25,5.3094,0;2.067,6.1264,0;1.25,3.5774,0;5.75,6.1755,0;

Duplicates CHEMBL5198483

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198483.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198483.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198483.sdf

Formula	C₃₉H₄₅ClN₆O₅
MW	713.27
InChIKey	KMYFFBSCXZDPBK-PVZKXORYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	98
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.97
logP	6.23978
PSA	169.29
MR	196.805
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.24138
PM7_Total_Energy_ev	-8260.15441
PM7_Electronic_Energy_ev	-104668.35548
PM7_Dipole_Debye	6.18204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	-1.219
PM7_COSMO_Area_square_ang	572.94
PM7_COSMO_Volue_cubic_ang	900.5
PM7_Electron_Affinity_ev	1.219
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	8.128
PM7_Global_Hardness_ev	4.064
PM7_Global_Softness_ev	0.24606299212598426
PM7_Chemical_Potential_ev	-5.283
PM7_Electronigativity_ev	5.283
PM7_Back_Donation_Energy_ev	-1.016
PM7_Electrophilicity_ev	3.4338200049212597
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-benzyl-2-oxo-2-(p-tolylmethylamino)ethyl]-~{N}'-~{tert}-butyl-2-[3-[[(~{E})-3-(4-chlorophenyl)-2-cyano-prop-2-enoyl]amino]propanoylamino]pentanediamide
SMILES	C(#N)C(=Cc1ccc(cc1)Cl)C(=O)NCCC(=O)NC(C(=O)NC(C(=O)NCc2ccc(cc2)C)Cc3ccccc3)CCC(=O)NC(C)(C)C
Canonical_SMILES	N#C/C(=Cc1ccc(cc1)Cl)/C(=O)NCCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)Cc1ccccc1)CCC(=O)NC(C)(C)C
InChI	1/C39H45ClN6O5/c1-26-10-12-29(13-11-26)25-43-37(50)33(23-27-8-6-5-7-9-27)45-38(51)32(18-19-35(48)46-39(2,3)4)44-34(47)20-21-42-36(49)30(24-41)22-28-14-16-31(40)17-15-28/h5-17,22,32-33H,18-21,23,25H2,1-4H3,(H,42,49)(H,43,50)(H,44,47)(H,45,51)(H,46,48)/f/h42-46H
InChI_3D	1S/C39H45ClN6O5/c1-26-10-12-29(13-11-26)25-43-37(50)33(23-27-8-6-5-7-9-27)45-38(51)32(18-19-35(48)46-39(2,3)4)44-34(47)20-21-42-36(49)30(24-41)22-28-14-16-31(40)17-15-28/h5-17,22,32-33H,18-21,23,25H2,1-4H3,(H,42,49)(H,43,50)(H,44,47)(H,45,51)(H,46,48)/b30-22+/t32-,33-/m0/s1
AuxInfo	1/1/N:27,28,29,30,2,3,4,7,8,9,10,11,12,5,6,13,14,35,34,33,36,20,31,1,32,16,17,15,18,21,19,38,37,23,24,22,25,26,39,51,40,41,42,43,44,45,47,48,46,49,50/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;;;d9;s10;d5;s6;s5d6;s9d10;d7s8;s11d12;s13d14;s15;s1w20;s21;;;;;s16;;;;s17;s18;s23;s24;s34;s33;s25s31;s26s35;s28s29s30;t1;s22s36;s25s32;s23s38;s26s37;s24s39;d22;d23;d24;d25;d26;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s41;s42;s43;s44;s45;/rC:1.634,11.3764,0;;-.8675,.4975,0;.8675,.4975,0;4.2335,12.8739,0;2.4985,12.8739,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0129,4.0089,0;-5.0129,5.7439,0;-4.0077,4.0089,0;-4.0077,5.7439,0;4.2335,13.8791,0;2.4985,13.8791,0;3.366,12.3764,0;-5.5104,4.8764,0;0,2.0104,0;-3.5,4.8764,0;3.366,14.3868,0;3.366,11.3764,0;2.5,10.8764,0;2.5,9.8764,0;3.366,6.3764,0;5.5,4.8764,0;-1,4.0104,0;1.5,4.8764,0;-6.5104,4.8764,0;8,5.7425,0;7,4.7425,0;7,6.7425,0;0,3.0104,0;-2.5,4.8764,0;3.366,7.3764,0;4.5,4.8764,0;3.5,4.8764,0;3.366,8.3764,0;0,4.0104,0;2.5,4.8764,0;7,5.7425,0;.7679,11.8764,0;3.366,9.3764,0;-1.5,4.8764,0;2.5,5.8764,0;1,4.0104,0;6,5.7425,0;1.634,9.3764,0;4.232,5.8764,0;6,4.0104,0;-1.5,3.1444,0;1,5.7425,0;3.366,15.3868,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.6662,12.6233,0;2.0659,12.6233,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2635,3.5763,0;-5.2635,6.1766,0;-3.759,3.5752,0;-3.759,6.1777,0;4.6673,14.1278,0;2.0648,14.1278,0;3.799,11.1264,0;-6.5104,5.3764,0;-6.5104,4.3764,0;-7.0104,4.8764,0;8,6.2425,0;8,5.2425,0;8.5,5.7425,0;7.5,4.7425,0;6.5,4.7425,0;7,4.2425,0;6.5,6.7425,0;7.5,6.7425,0;7,7.2425,0;-.5,3.0104,0;.5,3.0104,0;-2.5,4.3764,0;-2.5,5.3764,0;2.866,7.3764,0;3.866,7.3764,0;4.5,4.3764,0;4.5,5.3764,0;3.5,4.3764,0;3.5,5.3764,0;2.866,8.3764,0;3.866,8.3764,0;0,4.5104,0;2.5,4.3764,0;3.799,9.6264,0;-1.25,5.3094,0;2.067,6.1264,0;1.25,3.5774,0;5.75,6.1755,0;
Duplicates	CHEMBL5198483
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198483.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198483.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198483.sdf