CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102923 (3032)

Formula C₄₃H₇₀N₆O₇S

MW 815.12

InChIKey YWAYOYLOKCMYQB-GFKCBZBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 57

Number_Rings 3

Number_Bonds 129

Rotat_Bonds 30

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 13

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 6.43

logP 6.66958

PSA 199.91

MR 231.49

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.63655

PM7_Total_Energy_ev -9588.90439

PM7_Electronic_Energy_ev -133355.03614

PM7_Dipole_Debye 1.16522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.922

PM7_LUMO_Energy_ev -0.581

PM7_COSMO_Area_square_ang 731.17

PM7_COSMO_Volue_cubic_ang 1073.96

PM7_Electron_Affinity_ev 0.581

PM7_Ionization_Energy_ev 8.922

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -4.7515

PM7_Electronigativity_ev 4.7515

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 2.706720087519482

OPENEYE_Name (2~{S},4~{S},5~{S})-5-[[(2~{S})-2-[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethoxy]hexanoyl]amino]-~{N}-[3-[(~{E})-[(cyanoamino)-methylsulfanyl-methylene]amino]propyl]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanamide

SMILES C(#N)NC(=NCCCNC(=O)C(CC(C(CC1CCCCC1)NC(=O)C(CCCC)OC(C(=O)N2CCC(CC2)OCOC)Cc3ccccc3)O)C(C)C)SC

Canonical_SMILES CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCC/N=C(NC#N)/SC)C(C)C)O)CC1CCCCC1)O[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1

InChI 1/C43H70N6O7S/c1-6-7-19-38(56-39(27-33-17-12-9-13-18-33)42(53)49-24-20-34(21-25-49)55-30-54-4)41(52)48-36(26-32-15-10-8-11-16-32)37(50)28-35(31(2)3)40(51)45-22-14-23-46-43(57-5)47-29-44/h9,12-13,17-18,31-32,34-39,50H,6-8,10-11,14-16,19-28,30H2,1-5H3,(H,45,51)(H,46,47)(H,48,52)/f/h45,47-48H

InChI_3D 1S/C43H70N6O7S/c1-6-7-19-38(56-39(27-33-17-12-9-13-18-33)42(53)49-24-20-34(21-25-49)55-30-54-4)41(52)48-36(26-32-15-10-8-11-16-32)37(50)28-35(31(2)3)40(51)45-22-14-23-46-43(57-5)47-29-44/h9,12-13,17-18,31-32,34-39,50H,6-8,10-11,14-16,19-28,30H2,1-5H3,(H,45,51)(H,46,47)(H,48,52)/t35-,36-,37-,38-,39-/m0/s1

AuxInfo 1/1/N:23,24,25,26,27,30,31,12,2,13,14,3,4,33,15,16,5,6,32,17,18,36,35,19,20,29,28,34,1,37,41,21,7,22,39,42,43,40,38,9,10,8,11,44,48,45,47,49,46,53,51,52,50,55,54,56,57/E:(2,3)(10,11)(12,13)(15,16)(17,18)(20,21)(24,25)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;;;;s12;s12;s13;s14;;;s17;s18;s15s16;s17s18;;;;;;s7;s21;s23;s30;s31;;;s33;s33;;s8s28;s9s34;s10s32;s24s25s39;s29;s34s42;t1;w11s35;s8s19s20;s1s11;s9s36;s10s42;d8;d9;d10;s43;s22s37;s26s37;s38s40;s11s27;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s47;s48;s49;s53;/rC:-3.9282,14.9386,0;-4.3391,5.5156,0;-4.342,4.5156,0;-3.4745,6.0181,0;-3.4715,4.013,0;-2.604,5.5155,0;-2.5981,4.5104,0;0,3.0104,0;1.2679,10.9386,0;.634,6.1085,0;-2.1962,14.9386,0;-3.7268,8.8625,0;-3.0847,8.0959,0;-3.3893,9.8039,0;-2.0951,8.2724,0;-2.3997,9.9804,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7476,9.2155,0;;3.5981,3.2425,0;3.5,10.8046,0;3.134,12.1707,0;2.5682,-3.0667,0;-1.3301,16.4386,0;-1.7321,4.0104,0;-.2321,8.3405,0;2.7321,3.7425,0;1.866,4.2425,0;1,4.7425,0;-.4641,12.9386,0;1.634,9.5726,0;-1.3301,13.4386,0;.4019,12.4386,0;1.2841,-1.5333,0;-.866,3.5104,0;2.134,10.4386,0;.134,5.2425,0;2.634,11.3046,0;.634,7.8405,0;1.134,8.7066,0;-4.7942,14.4386,0;-2.1962,13.9386,0;0,2.0104,0;-3.0622,15.4386,0;1.2679,11.9386,0;.134,6.9745,0;.866,3.5104,0;.4019,10.4386,0;1.634,6.1085,0;2,8.2066,0;.642,-.7667,0;1.9261,-2.3,0;-.366,4.3764,0;-1.3301,15.4386,0;-4.7721,5.7656,0;-4.7754,4.2662,0;-3.4753,6.5181,0;-3.473,3.513,0;-2.1717,5.7668,0;-4.1605,9.1113,0;-4.0478,8.4792,0;-3.5177,7.8458,0;-2.9132,7.6262,0;-3.3908,10.3039,0;-3.8821,9.8888,0;-2.0951,7.7724,0;-1.6029,8.1846,0;-1.9682,10.233,0;-2.5726,10.4496,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.4277,9.5998,0;-.321,-.3833,0;3.8481,3.6755,0;3.3481,2.8094,0;4.0311,2.9925,0;3.25,10.3716,0;3.75,11.2376,0;3.933,10.5546,0;3.567,11.9207,0;2.701,12.4207,0;3.384,12.6037,0;2.9515,-2.7456,0;2.1849,-3.3877,0;2.8892,-3.45,0;-.8301,16.4386,0;-1.8301,16.4386,0;-1.3301,16.9386,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.4821,7.9075,0;.0179,8.7735,0;2.4821,3.3094,0;2.9821,4.1755,0;1.616,3.8094,0;2.116,4.6755,0;1.25,5.1755,0;.75,4.3094,0;-.7141,12.5056,0;-.2141,13.3716,0;1.201,9.8226,0;2.067,9.3226,0;-1.5801,13.0056,0;-1.0801,13.8716,0;.1519,12.0056,0;.6519,12.8716,0;.9008,-1.8544,0;1.6674,-1.2123,0;-1.116,3.0774,0;2.567,10.1886,0;-.299,5.4925,0;2.201,11.5546,0;1.067,7.5905,0;.701,8.9566,0;-3.0622,15.9386,0;1.701,12.1886,0;-.366,6.9745,0;2,7.7066,0;

Duplicates CHEMBL102923

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102923.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102923.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102923.sdf

Formula	C₄₃H₇₀N₆O₇S
MW	815.12
InChIKey	YWAYOYLOKCMYQB-GFKCBZBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	57
Number_Rings	3
Number_Bonds	129
Rotat_Bonds	30
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	13
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	6.43
logP	6.66958
PSA	199.91
MR	231.49
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.63655
PM7_Total_Energy_ev	-9588.90439
PM7_Electronic_Energy_ev	-133355.03614
PM7_Dipole_Debye	1.16522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.922
PM7_LUMO_Energy_ev	-0.581
PM7_COSMO_Area_square_ang	731.17
PM7_COSMO_Volue_cubic_ang	1073.96
PM7_Electron_Affinity_ev	0.581
PM7_Ionization_Energy_ev	8.922
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-4.7515
PM7_Electronigativity_ev	4.7515
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	2.706720087519482
OPENEYE_Name	(2~{S},4~{S},5~{S})-5-[[(2~{S})-2-[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethoxy]hexanoyl]amino]-~{N}-[3-[(~{E})-[(cyanoamino)-methylsulfanyl-methylene]amino]propyl]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanamide
SMILES	C(#N)NC(=NCCCNC(=O)C(CC(C(CC1CCCCC1)NC(=O)C(CCCC)OC(C(=O)N2CCC(CC2)OCOC)Cc3ccccc3)O)C(C)C)SC
Canonical_SMILES	CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCC/N=C(NC#N)/SC)C(C)C)O)CC1CCCCC1)O[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI	1/C43H70N6O7S/c1-6-7-19-38(56-39(27-33-17-12-9-13-18-33)42(53)49-24-20-34(21-25-49)55-30-54-4)41(52)48-36(26-32-15-10-8-11-16-32)37(50)28-35(31(2)3)40(51)45-22-14-23-46-43(57-5)47-29-44/h9,12-13,17-18,31-32,34-39,50H,6-8,10-11,14-16,19-28,30H2,1-5H3,(H,45,51)(H,46,47)(H,48,52)/f/h45,47-48H
InChI_3D	1S/C43H70N6O7S/c1-6-7-19-38(56-39(27-33-17-12-9-13-18-33)42(53)49-24-20-34(21-25-49)55-30-54-4)41(52)48-36(26-32-15-10-8-11-16-32)37(50)28-35(31(2)3)40(51)45-22-14-23-46-43(57-5)47-29-44/h9,12-13,17-18,31-32,34-39,50H,6-8,10-11,14-16,19-28,30H2,1-5H3,(H,45,51)(H,46,47)(H,48,52)/t35-,36-,37-,38-,39-/m0/s1
AuxInfo	1/1/N:23,24,25,26,27,30,31,12,2,13,14,3,4,33,15,16,5,6,32,17,18,36,35,19,20,29,28,34,1,37,41,21,7,22,39,42,43,40,38,9,10,8,11,44,48,45,47,49,46,53,51,52,50,55,54,56,57/E:(2,3)(10,11)(12,13)(15,16)(17,18)(20,21)(24,25)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;;;;s12;s12;s13;s14;;;s17;s18;s15s16;s17s18;;;;;;s7;s21;s23;s30;s31;;;s33;s33;;s8s28;s9s34;s10s32;s24s25s39;s29;s34s42;t1;w11s35;s8s19s20;s1s11;s9s36;s10s42;d8;d9;d10;s43;s22s37;s26s37;s38s40;s11s27;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s47;s48;s49;s53;/rC:-3.9282,14.9386,0;-4.3391,5.5156,0;-4.342,4.5156,0;-3.4745,6.0181,0;-3.4715,4.013,0;-2.604,5.5155,0;-2.5981,4.5104,0;0,3.0104,0;1.2679,10.9386,0;.634,6.1085,0;-2.1962,14.9386,0;-3.7268,8.8625,0;-3.0847,8.0959,0;-3.3893,9.8039,0;-2.0951,8.2724,0;-2.3997,9.9804,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7476,9.2155,0;;3.5981,3.2425,0;3.5,10.8046,0;3.134,12.1707,0;2.5682,-3.0667,0;-1.3301,16.4386,0;-1.7321,4.0104,0;-.2321,8.3405,0;2.7321,3.7425,0;1.866,4.2425,0;1,4.7425,0;-.4641,12.9386,0;1.634,9.5726,0;-1.3301,13.4386,0;.4019,12.4386,0;1.2841,-1.5333,0;-.866,3.5104,0;2.134,10.4386,0;.134,5.2425,0;2.634,11.3046,0;.634,7.8405,0;1.134,8.7066,0;-4.7942,14.4386,0;-2.1962,13.9386,0;0,2.0104,0;-3.0622,15.4386,0;1.2679,11.9386,0;.134,6.9745,0;.866,3.5104,0;.4019,10.4386,0;1.634,6.1085,0;2,8.2066,0;.642,-.7667,0;1.9261,-2.3,0;-.366,4.3764,0;-1.3301,15.4386,0;-4.7721,5.7656,0;-4.7754,4.2662,0;-3.4753,6.5181,0;-3.473,3.513,0;-2.1717,5.7668,0;-4.1605,9.1113,0;-4.0478,8.4792,0;-3.5177,7.8458,0;-2.9132,7.6262,0;-3.3908,10.3039,0;-3.8821,9.8888,0;-2.0951,7.7724,0;-1.6029,8.1846,0;-1.9682,10.233,0;-2.5726,10.4496,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.4277,9.5998,0;-.321,-.3833,0;3.8481,3.6755,0;3.3481,2.8094,0;4.0311,2.9925,0;3.25,10.3716,0;3.75,11.2376,0;3.933,10.5546,0;3.567,11.9207,0;2.701,12.4207,0;3.384,12.6037,0;2.9515,-2.7456,0;2.1849,-3.3877,0;2.8892,-3.45,0;-.8301,16.4386,0;-1.8301,16.4386,0;-1.3301,16.9386,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.4821,7.9075,0;.0179,8.7735,0;2.4821,3.3094,0;2.9821,4.1755,0;1.616,3.8094,0;2.116,4.6755,0;1.25,5.1755,0;.75,4.3094,0;-.7141,12.5056,0;-.2141,13.3716,0;1.201,9.8226,0;2.067,9.3226,0;-1.5801,13.0056,0;-1.0801,13.8716,0;.1519,12.0056,0;.6519,12.8716,0;.9008,-1.8544,0;1.6674,-1.2123,0;-1.116,3.0774,0;2.567,10.1886,0;-.299,5.4925,0;2.201,11.5546,0;1.067,7.5905,0;.701,8.9566,0;-3.0622,15.9386,0;1.701,12.1886,0;-.366,6.9745,0;2,7.7066,0;
Duplicates	CHEMBL102923
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102923.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102923.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102923.sdf