CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103734_p0_t0 (3842)

Formula C₄₀H₆₇N₅O₇S

MW 762.06

InChIKey UTDNEDPOQXEAHA-XBIBTALSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 53

Number_Rings 3

Number_Bonds 122

Rotat_Bonds 28

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 12

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.08

logP 6.0437

PSA 203.61

MR 217.564

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.86323

PM7_Total_Energy_ev -8994.64325

PM7_Electronic_Energy_ev -122416.7937

PM7_Dipole_Debye 7.44588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 681.78

PM7_COSMO_Volue_cubic_ang 1016.87

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 7.948

PM7_Global_Hardness_ev 3.974

PM7_Global_Softness_ev 0.25163563160543534

PM7_Chemical_Potential_ev -4.957

PM7_Electronigativity_ev 4.957

PM7_Back_Donation_Energy_ev -0.9935

PM7_Electrophilicity_ev 3.091576371414192

OPENEYE_Name (2~{S},4~{S},5~{S})-~{N}-[2-[(~{Z})-[amino(sulfanyl)methylene]amino]ethyl]-5-[[(2~{S})-2-[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethoxy]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanamide

SMILES c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)OC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCCN=C(N)S)C(C)C)O)CCCC

Canonical_SMILES CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCC/N=C(S)/N)C(C)C)O)CC1CCCCC1)O[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1

InChI 1/C40H67N5O7S/c1-5-6-17-35(52-36(25-30-15-11-8-12-16-30)39(49)45-22-18-31(19-23-45)51-27-50-4)38(48)44-33(24-29-13-9-7-10-14-29)34(46)26-32(28(2)3)37(47)42-20-21-43-40(41)53/h8,11-12,15-16,28-29,31-36,46H,5-7,9-10,13-14,17-27H2,1-4H3,(H,42,47)(H,44,48)(H3,41,43,53)/f/h42,44,53H,41H2

InChI_3D 1S/C40H67N5O7S/c1-5-6-17-35(52-36(25-30-15-11-8-12-16-30)39(49)45-22-18-31(19-23-45)51-27-50-4)38(48)44-33(24-29-13-9-7-10-14-29)34(46)26-32(28(2)3)37(47)42-20-21-43-40(41)53/h8,11-12,15-16,28-29,31-36,46H,5-7,9-10,13-14,17-27H2,1-4H3,(H,42,47)(H,44,48)(H3,41,43,53)/t32-,33-,34-,35-,36-/m0/s1

AuxInfo 1/1/N:22,23,24,25,28,29,11,1,12,13,2,3,14,15,4,5,30,16,17,33,32,18,19,27,26,31,34,38,20,6,21,36,39,40,37,35,8,9,7,10,43,44,41,45,42,49,47,48,46,51,50,52,53/E:(2,3)(9,10)(11,12)(13,14)(15,16)(18,19)(22,23)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;;;;;s6;s20;s22;s28;s29;;;s32;;s7s26;s8s31;s9s30;s23s24s36;s27;s31s39;w10s32;s7s18s19;s10;s8s33;s9s39;d7;d8;d9;s40;s21s34;s25s34;s35s37;s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s43;s43;s44;s45;s49;s53;/rC:-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;3,9.9386,0;.634,6.1085,0;6.4641,7.9386,0;-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;1.7679,11.8046,0;.4019,11.4386,0;2.5682,-3.0667,0;-1.7321,4.0104,0;-.2321,8.3405,0;2.7321,3.7425,0;1.866,4.2425,0;1,4.7425,0;1.634,9.5726,0;5.5981,9.4386,0;4.732,9.9386,0;1.2841,-1.5333,0;-.866,3.5104,0;2.134,10.4386,0;.134,5.2425,0;1.2679,10.9386,0;.634,7.8405,0;1.134,8.7066,0;6.4641,8.9386,0;0,2.0104,0;7.3301,7.4386,0;3.866,10.4386,0;.134,6.9745,0;.866,3.5104,0;3,8.9386,0;1.634,6.1085,0;2,8.2066,0;.642,-.7667,0;1.9261,-2.3,0;-.366,4.3764,0;5.5981,7.4386,0;-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;2.201,11.5546,0;1.3349,12.0546,0;2.0179,12.2376,0;.6519,11.8716,0;.1519,11.0056,0;-.0311,11.6886,0;2.9515,-2.7456,0;2.1849,-3.3877,0;2.8892,-3.45,0;-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;1.201,9.8226,0;2.067,9.3226,0;5.8481,9.8716,0;5.3481,9.0056,0;4.482,9.5056,0;4.982,10.3716,0;.9008,-1.8544,0;1.6674,-1.2123,0;-1.116,3.0774,0;2.384,10.8716,0;-.299,5.4925,0;1.0179,10.5056,0;1.067,7.5905,0;.701,8.9566,0;7.7631,7.6886,0;7.3301,6.9386,0;3.866,10.9386,0;-.366,6.9745,0;2,7.7066,0;5.1651,7.6886,0;

Duplicates CHEMBL103734_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103734_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103734_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103734_p0_t0.sdf

Formula	C₄₀H₆₇N₅O₇S
MW	762.06
InChIKey	UTDNEDPOQXEAHA-XBIBTALSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	53
Number_Rings	3
Number_Bonds	122
Rotat_Bonds	28
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	12
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.08
logP	6.0437
PSA	203.61
MR	217.564
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.86323
PM7_Total_Energy_ev	-8994.64325
PM7_Electronic_Energy_ev	-122416.7937
PM7_Dipole_Debye	7.44588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	681.78
PM7_COSMO_Volue_cubic_ang	1016.87
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	7.948
PM7_Global_Hardness_ev	3.974
PM7_Global_Softness_ev	0.25163563160543534
PM7_Chemical_Potential_ev	-4.957
PM7_Electronigativity_ev	4.957
PM7_Back_Donation_Energy_ev	-0.9935
PM7_Electrophilicity_ev	3.091576371414192
OPENEYE_Name	(2~{S},4~{S},5~{S})-~{N}-[2-[(~{Z})-[amino(sulfanyl)methylene]amino]ethyl]-5-[[(2~{S})-2-[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethoxy]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanamide
SMILES	c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)OC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCCN=C(N)S)C(C)C)O)CCCC
Canonical_SMILES	CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCC/N=C(S)/N)C(C)C)O)CC1CCCCC1)O[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI	1/C40H67N5O7S/c1-5-6-17-35(52-36(25-30-15-11-8-12-16-30)39(49)45-22-18-31(19-23-45)51-27-50-4)38(48)44-33(24-29-13-9-7-10-14-29)34(46)26-32(28(2)3)37(47)42-20-21-43-40(41)53/h8,11-12,15-16,28-29,31-36,46H,5-7,9-10,13-14,17-27H2,1-4H3,(H,42,47)(H,44,48)(H3,41,43,53)/f/h42,44,53H,41H2
InChI_3D	1S/C40H67N5O7S/c1-5-6-17-35(52-36(25-30-15-11-8-12-16-30)39(49)45-22-18-31(19-23-45)51-27-50-4)38(48)44-33(24-29-13-9-7-10-14-29)34(46)26-32(28(2)3)37(47)42-20-21-43-40(41)53/h8,11-12,15-16,28-29,31-36,46H,5-7,9-10,13-14,17-27H2,1-4H3,(H,42,47)(H,44,48)(H3,41,43,53)/t32-,33-,34-,35-,36-/m0/s1
AuxInfo	1/1/N:22,23,24,25,28,29,11,1,12,13,2,3,14,15,4,5,30,16,17,33,32,18,19,27,26,31,34,38,20,6,21,36,39,40,37,35,8,9,7,10,43,44,41,45,42,49,47,48,46,51,50,52,53/E:(2,3)(9,10)(11,12)(13,14)(15,16)(18,19)(22,23)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;;;;;s6;s20;s22;s28;s29;;;s32;;s7s26;s8s31;s9s30;s23s24s36;s27;s31s39;w10s32;s7s18s19;s10;s8s33;s9s39;d7;d8;d9;s40;s21s34;s25s34;s35s37;s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s43;s43;s44;s45;s49;s53;/rC:-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;3,9.9386,0;.634,6.1085,0;6.4641,7.9386,0;-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;1.7679,11.8046,0;.4019,11.4386,0;2.5682,-3.0667,0;-1.7321,4.0104,0;-.2321,8.3405,0;2.7321,3.7425,0;1.866,4.2425,0;1,4.7425,0;1.634,9.5726,0;5.5981,9.4386,0;4.732,9.9386,0;1.2841,-1.5333,0;-.866,3.5104,0;2.134,10.4386,0;.134,5.2425,0;1.2679,10.9386,0;.634,7.8405,0;1.134,8.7066,0;6.4641,8.9386,0;0,2.0104,0;7.3301,7.4386,0;3.866,10.4386,0;.134,6.9745,0;.866,3.5104,0;3,8.9386,0;1.634,6.1085,0;2,8.2066,0;.642,-.7667,0;1.9261,-2.3,0;-.366,4.3764,0;5.5981,7.4386,0;-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;2.201,11.5546,0;1.3349,12.0546,0;2.0179,12.2376,0;.6519,11.8716,0;.1519,11.0056,0;-.0311,11.6886,0;2.9515,-2.7456,0;2.1849,-3.3877,0;2.8892,-3.45,0;-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;1.201,9.8226,0;2.067,9.3226,0;5.8481,9.8716,0;5.3481,9.0056,0;4.482,9.5056,0;4.982,10.3716,0;.9008,-1.8544,0;1.6674,-1.2123,0;-1.116,3.0774,0;2.384,10.8716,0;-.299,5.4925,0;1.0179,10.5056,0;1.067,7.5905,0;.701,8.9566,0;7.7631,7.6886,0;7.3301,6.9386,0;3.866,10.9386,0;-.366,6.9745,0;2,7.7066,0;5.1651,7.6886,0;
Duplicates	CHEMBL103734_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103734_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103734_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103734_p0_t0.sdf