CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188306 (2530276)

Formula C₄₂H₄₅ClN₆O₅

MW 749.31

InChIKey KUYNBCHRXOFGOX-IDEQGSIUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 102

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 3

XLogP3 0

XLogP 5.73

logP 7.08458

PSA 169.29

MR 209.345

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.93726

PM7_Total_Energy_ev -8628.11462

PM7_Electronic_Energy_ev -112354.89322

PM7_Dipole_Debye 6.07476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -1.18

PM7_COSMO_Area_square_ang 584.65

PM7_COSMO_Volue_cubic_ang 941.73

PM7_Electron_Affinity_ev 1.18

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 7.668

PM7_Global_Hardness_ev 3.834

PM7_Global_Softness_ev 0.2608242044861763

PM7_Chemical_Potential_ev -5.014

PM7_Electronigativity_ev 5.014

PM7_Back_Donation_Energy_ev -0.9585

PM7_Electrophilicity_ev 3.2785858111632757

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-benzyl-2-(1-naphthylmethylamino)-2-oxo-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)NCc2cccc3c2cccc3)Cc4ccccc4)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)NCc1cccc2c1cccc2)Cc1ccccc1)CCC(=O)NC(C)(C)C

InChI 1/C42H45ClN6O5/c1-42(2,3)49-38(51)21-20-35(47-37(50)22-23-45-39(52)32(26-44)24-29-16-18-33(43)19-17-29)41(54)48-36(25-28-10-5-4-6-11-28)40(53)46-27-31-14-9-13-30-12-7-8-15-34(30)31/h4-19,24,35-36H,20-23,25,27H2,1-3H3,(H,45,52)(H,46,53)(H,47,50)(H,48,54)(H,49,51)/f/h45-49H

InChI_3D 1S/C42H45ClN6O5/c1-42(2,3)49-38(51)21-20-35(47-37(50)22-23-45-39(52)32(26-44)24-29-16-18-33(43)19-17-29)41(54)48-36(25-28-10-5-4-6-11-28)40(53)46-27-31-14-9-13-30-12-7-8-15-34(30)31/h4-19,24,35-36H,20-23,25,27H2,1-3H3,(H,45,52)(H,46,53)(H,47,50)(H,48,54)(H,49,51)/b32-24+/t35-,36-/m0/s1

AuxInfo 1/1/N:31,32,33,2,5,6,3,4,7,13,14,8,10,15,9,11,12,16,17,38,37,36,39,24,34,1,35,21,20,18,22,25,23,19,41,40,27,28,26,29,30,42,54,43,44,45,46,47,48,50,51,49,52,53/E:(1,2,3)(5,6)(10,11)(16,17)(18,19)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;s2;;s3;s4;d7;;;s5;d6;s7;d11;s12;d8s10;d9s18;s11d12;d13s14;d15s19;s16d17;s20;s1w24;s25;;;;;;;;s21;s22;s27;s28;s37;s36;s29s34;s30s38;s31s32s33;t1;s26s39;s29s35;s27s41;s30s40;s28s42;d26;d27;d28;d29;d30;s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s24;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s44;s45;s46;s47;s48;/rC:8.8071,11.3232,0;7.8064,1.5211,0;;0,1.0057,0;6.9431,1.0163,0;7.8066,2.5211,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;7.2976,13.9159,0;8.8025,13.0524,0;6.0712,1.5165,0;6.9347,3.0214,0;3.4735,1.0079,0;7.7979,14.7877,0;9.3027,13.9243,0;1.7371,0,0;1.7358,1.0057,0;7.8024,13.0526,0;6.0626,2.5217,0;2.6012,1.5124,0;8.803,14.7964,0;7.3048,12.1853,0;7.8071,11.3206,0;7.3094,10.4532,0;6.3186,6.9865,0;2.2189,7.6095,0;3.4605,4.0147,0;4.3233,5.2491,0;.4815,9.6048,0;1.8465,9.9745,0;.8512,8.2398,0;5.1953,3.0193,0;2.5985,2.5124,0;6.8163,7.8538,0;3.0862,7.1118,0;3.9536,6.6141,0;7.314,8.7212,0;4.3279,3.517,0;4.821,6.1164,0;1.3489,9.1072,0;9.8071,11.3259,0;7.8117,9.5885,0;2.5959,3.5124,0;5.3186,6.9838,0;4.8256,4.3844,0;2.2162,8.6095,0;6.3094,10.4505,0;6.821,6.1218,0;1.3542,7.1072,0;3.4579,5.0147,0;3.3233,5.2464,0;9.3007,15.6637,0;8.24,1.2723,0;-.4327,-.2506,0;-.4337,1.2544,0;6.9452,.5163,0;8.2393,2.7717,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;6.7976,13.9138,0;9.053,12.6197,0;5.6396,1.2641,0;6.9349,3.5214,0;3.9064,1.258,0;7.5454,15.2193,0;9.8027,13.9241,0;6.8048,12.1839,0;.2327,9.1712,0;.7303,10.0385,0;.0478,9.8537,0;2.2802,9.7257,0;1.4129,10.2234,0;2.0954,10.4082,0;1.2848,7.991,0;.4175,8.4886,0;.6023,7.8061,0;4.9464,2.5857,0;5.4441,3.453,0;3.0985,2.5137,0;2.0985,2.5111,0;6.3826,8.1027,0;7.25,7.605,0;3.3351,7.5455,0;2.8374,6.6781,0;4.2024,7.0478,0;3.7048,6.1804,0;6.8803,8.97,0;7.7477,8.4723,0;4.0791,3.0833,0;5.2546,5.8676,0;8.3117,9.5899,0;2.1622,3.7612,0;5.0675,7.4161,0;5.3256,4.3857,0;2.6486,8.8606,0;

Duplicates CHEMBL5188306

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188306.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188306.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188306.sdf

Formula	C₄₂H₄₅ClN₆O₅
MW	749.31
InChIKey	KUYNBCHRXOFGOX-IDEQGSIUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	102
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	3
XLogP3	0
XLogP	5.73
logP	7.08458
PSA	169.29
MR	209.345
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.93726
PM7_Total_Energy_ev	-8628.11462
PM7_Electronic_Energy_ev	-112354.89322
PM7_Dipole_Debye	6.07476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-1.18
PM7_COSMO_Area_square_ang	584.65
PM7_COSMO_Volue_cubic_ang	941.73
PM7_Electron_Affinity_ev	1.18
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	7.668
PM7_Global_Hardness_ev	3.834
PM7_Global_Softness_ev	0.2608242044861763
PM7_Chemical_Potential_ev	-5.014
PM7_Electronigativity_ev	5.014
PM7_Back_Donation_Energy_ev	-0.9585
PM7_Electrophilicity_ev	3.2785858111632757
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-benzyl-2-(1-naphthylmethylamino)-2-oxo-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)NCc2cccc3c2cccc3)Cc4ccccc4)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)NCc1cccc2c1cccc2)Cc1ccccc1)CCC(=O)NC(C)(C)C
InChI	1/C42H45ClN6O5/c1-42(2,3)49-38(51)21-20-35(47-37(50)22-23-45-39(52)32(26-44)24-29-16-18-33(43)19-17-29)41(54)48-36(25-28-10-5-4-6-11-28)40(53)46-27-31-14-9-13-30-12-7-8-15-34(30)31/h4-19,24,35-36H,20-23,25,27H2,1-3H3,(H,45,52)(H,46,53)(H,47,50)(H,48,54)(H,49,51)/f/h45-49H
InChI_3D	1S/C42H45ClN6O5/c1-42(2,3)49-38(51)21-20-35(47-37(50)22-23-45-39(52)32(26-44)24-29-16-18-33(43)19-17-29)41(54)48-36(25-28-10-5-4-6-11-28)40(53)46-27-31-14-9-13-30-12-7-8-15-34(30)31/h4-19,24,35-36H,20-23,25,27H2,1-3H3,(H,45,52)(H,46,53)(H,47,50)(H,48,54)(H,49,51)/b32-24+/t35-,36-/m0/s1
AuxInfo	1/1/N:31,32,33,2,5,6,3,4,7,13,14,8,10,15,9,11,12,16,17,38,37,36,39,24,34,1,35,21,20,18,22,25,23,19,41,40,27,28,26,29,30,42,54,43,44,45,46,47,48,50,51,49,52,53/E:(1,2,3)(5,6)(10,11)(16,17)(18,19)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;s2;;s3;s4;d7;;;s5;d6;s7;d11;s12;d8s10;d9s18;s11d12;d13s14;d15s19;s16d17;s20;s1w24;s25;;;;;;;;s21;s22;s27;s28;s37;s36;s29s34;s30s38;s31s32s33;t1;s26s39;s29s35;s27s41;s30s40;s28s42;d26;d27;d28;d29;d30;s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s24;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s44;s45;s46;s47;s48;/rC:8.8071,11.3232,0;7.8064,1.5211,0;;0,1.0057,0;6.9431,1.0163,0;7.8066,2.5211,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;7.2976,13.9159,0;8.8025,13.0524,0;6.0712,1.5165,0;6.9347,3.0214,0;3.4735,1.0079,0;7.7979,14.7877,0;9.3027,13.9243,0;1.7371,0,0;1.7358,1.0057,0;7.8024,13.0526,0;6.0626,2.5217,0;2.6012,1.5124,0;8.803,14.7964,0;7.3048,12.1853,0;7.8071,11.3206,0;7.3094,10.4532,0;6.3186,6.9865,0;2.2189,7.6095,0;3.4605,4.0147,0;4.3233,5.2491,0;.4815,9.6048,0;1.8465,9.9745,0;.8512,8.2398,0;5.1953,3.0193,0;2.5985,2.5124,0;6.8163,7.8538,0;3.0862,7.1118,0;3.9536,6.6141,0;7.314,8.7212,0;4.3279,3.517,0;4.821,6.1164,0;1.3489,9.1072,0;9.8071,11.3259,0;7.8117,9.5885,0;2.5959,3.5124,0;5.3186,6.9838,0;4.8256,4.3844,0;2.2162,8.6095,0;6.3094,10.4505,0;6.821,6.1218,0;1.3542,7.1072,0;3.4579,5.0147,0;3.3233,5.2464,0;9.3007,15.6637,0;8.24,1.2723,0;-.4327,-.2506,0;-.4337,1.2544,0;6.9452,.5163,0;8.2393,2.7717,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;6.7976,13.9138,0;9.053,12.6197,0;5.6396,1.2641,0;6.9349,3.5214,0;3.9064,1.258,0;7.5454,15.2193,0;9.8027,13.9241,0;6.8048,12.1839,0;.2327,9.1712,0;.7303,10.0385,0;.0478,9.8537,0;2.2802,9.7257,0;1.4129,10.2234,0;2.0954,10.4082,0;1.2848,7.991,0;.4175,8.4886,0;.6023,7.8061,0;4.9464,2.5857,0;5.4441,3.453,0;3.0985,2.5137,0;2.0985,2.5111,0;6.3826,8.1027,0;7.25,7.605,0;3.3351,7.5455,0;2.8374,6.6781,0;4.2024,7.0478,0;3.7048,6.1804,0;6.8803,8.97,0;7.7477,8.4723,0;4.0791,3.0833,0;5.2546,5.8676,0;8.3117,9.5899,0;2.1622,3.7612,0;5.0675,7.4161,0;5.3256,4.3857,0;2.6486,8.8606,0;
Duplicates	CHEMBL5188306
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188306.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188306.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188306.sdf