CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100647 (693)

Formula C₄₀H₆₅N₃O₉

MW 731.97

InChIKey CSGXCXQJLMSQFF-USCVCBLHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 52

Number_Rings 3

Number_Bonds 119

Rotat_Bonds 28

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.12

logP 5.5736

PSA 163.73

MR 205.014

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -453.49639

PM7_Total_Energy_ev -9009.89526

PM7_Electronic_Energy_ev -114724.19395

PM7_Dipole_Debye 4.15216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev 0.239

PM7_COSMO_Area_square_ang 696.34

PM7_COSMO_Volue_cubic_ang 967.53

PM7_Electron_Affinity_ev -0.239

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 9.615

PM7_Global_Hardness_ev 4.8075

PM7_Global_Softness_ev 0.2080083203328133

PM7_Chemical_Potential_ev -4.5685

PM7_Electronigativity_ev 4.5685

PM7_Back_Donation_Energy_ev -1.201875

PM7_Electrophilicity_ev 2.1706908216328653

OPENEYE_Name 3-[[(2~{S},4~{S},5~{S})-5-[[(2~{S})-2-[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethoxy]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoyl]amino]propanoic acid

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

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

InChI 1/C40H65N3O9/c1-5-6-17-35(52-36(25-30-15-11-8-12-16-30)40(49)43-22-19-31(20-23-43)51-27-50-4)39(48)42-33(24-29-13-9-7-10-14-29)34(44)26-32(28(2)3)38(47)41-21-18-37(45)46/h8,11-12,15-16,28-29,31-36,44H,5-7,9-10,13-14,17-27H2,1-4H3,(H,41,47)(H,42,48)(H,45,46)/f/h41-42,45H

InChI_3D 1S/C40H65N3O9/c1-5-6-17-35(52-36(25-30-15-11-8-12-16-30)40(49)43-22-19-31(20-23-43)51-27-50-4)39(48)42-33(24-29-13-9-7-10-14-29)34(44)26-32(28(2)3)38(47)41-21-18-37(45)46/h8,11-12,15-16,28-29,31-36,44H,5-7,9-10,13-14,17-27H2,1-4H3,(H,41,47)(H,42,48)(H,45,46)/t32-,33-,34-,35-,36-/m0/s1

AuxInfo 1/1/N:22,23,24,25,29,30,11,1,12,13,2,3,14,15,4,5,31,27,16,17,33,18,19,28,26,32,34,38,20,6,21,36,39,40,37,35,10,8,9,7,42,43,41,49,47,48,45,46,44,51,50,52/E:(2,3)(9,10)(11,12)(13,14)(15,16)(19,20)(22,23)(45,46)/F:22,23,24,25,29,30,11,1,12,13,2,3,14,15,4,5,31,27,16,17,33,18,19,28,26,32,34,38,20,6,21,36,39,40,37,35,10,8,9,7,42,43,41,49,48,47,45,46,44,51,50,52/E:(2,3)(9,10)(11,12)(13,14)(15,16)(19,20)(22,23)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;;;;;s6;s10;s20;s22;s29;s30;;s27;;s7s26;s8s32;s9s31;s23s24s36;s28;s32s39;s7s18s19;s8s33;s9s39;d7;d8;d9;d10;s10;s40;s21s34;s25s34;s35s37;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;s42;s43;s48;s49;/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;1.2679,10.9386,0;.634,6.1085,0;-1.3301,13.4386,0;-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;-1.7321,4.0104,0;-.4641,12.9386,0;-.2321,8.3405,0;2.7321,3.7425,0;1.866,4.2425,0;1,4.7425,0;1.634,9.5726,0;.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;0,2.0104,0;1.2679,11.9386,0;.134,6.9745,0;.866,3.5104,0;.4019,10.4386,0;1.634,6.1085,0;-2.1962,12.9386,0;-1.3301,14.4386,0;2,8.2066,0;.642,-.7667,0;1.9261,-2.3,0;-.366,4.3764,0;-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;-1.9821,3.5774,0;-1.4821,4.4434,0;-.7141,12.5056,0;-.2141,13.3716,0;-.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;.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;1.701,12.1886,0;-.366,6.9745,0;-1.7631,14.6886,0;2,7.7066,0;

Duplicates CHEMBL100647

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100647.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100647.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100647.sdf

Formula	C₄₀H₆₅N₃O₉
MW	731.97
InChIKey	CSGXCXQJLMSQFF-USCVCBLHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	52
Number_Rings	3
Number_Bonds	119
Rotat_Bonds	28
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.12
logP	5.5736
PSA	163.73
MR	205.014
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-453.49639
PM7_Total_Energy_ev	-9009.89526
PM7_Electronic_Energy_ev	-114724.19395
PM7_Dipole_Debye	4.15216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	0.239
PM7_COSMO_Area_square_ang	696.34
PM7_COSMO_Volue_cubic_ang	967.53
PM7_Electron_Affinity_ev	-0.239
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	9.615
PM7_Global_Hardness_ev	4.8075
PM7_Global_Softness_ev	0.2080083203328133
PM7_Chemical_Potential_ev	-4.5685
PM7_Electronigativity_ev	4.5685
PM7_Back_Donation_Energy_ev	-1.201875
PM7_Electrophilicity_ev	2.1706908216328653
OPENEYE_Name	3-[[(2~{S},4~{S},5~{S})-5-[[(2~{S})-2-[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethoxy]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoyl]amino]propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)OC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCCC(=O)O)C(C)C)O)CCCC
Canonical_SMILES	CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCC(=O)O)C(C)C)O)CC1CCCCC1)O[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI	1/C40H65N3O9/c1-5-6-17-35(52-36(25-30-15-11-8-12-16-30)40(49)43-22-19-31(20-23-43)51-27-50-4)39(48)42-33(24-29-13-9-7-10-14-29)34(44)26-32(28(2)3)38(47)41-21-18-37(45)46/h8,11-12,15-16,28-29,31-36,44H,5-7,9-10,13-14,17-27H2,1-4H3,(H,41,47)(H,42,48)(H,45,46)/f/h41-42,45H
InChI_3D	1S/C40H65N3O9/c1-5-6-17-35(52-36(25-30-15-11-8-12-16-30)40(49)43-22-19-31(20-23-43)51-27-50-4)39(48)42-33(24-29-13-9-7-10-14-29)34(44)26-32(28(2)3)38(47)41-21-18-37(45)46/h8,11-12,15-16,28-29,31-36,44H,5-7,9-10,13-14,17-27H2,1-4H3,(H,41,47)(H,42,48)(H,45,46)/t32-,33-,34-,35-,36-/m0/s1
AuxInfo	1/1/N:22,23,24,25,29,30,11,1,12,13,2,3,14,15,4,5,31,27,16,17,33,18,19,28,26,32,34,38,20,6,21,36,39,40,37,35,10,8,9,7,42,43,41,49,47,48,45,46,44,51,50,52/E:(2,3)(9,10)(11,12)(13,14)(15,16)(19,20)(22,23)(45,46)/F:22,23,24,25,29,30,11,1,12,13,2,3,14,15,4,5,31,27,16,17,33,18,19,28,26,32,34,38,20,6,21,36,39,40,37,35,10,8,9,7,42,43,41,49,48,47,45,46,44,51,50,52/E:(2,3)(9,10)(11,12)(13,14)(15,16)(19,20)(22,23)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;;;;;s6;s10;s20;s22;s29;s30;;s27;;s7s26;s8s32;s9s31;s23s24s36;s28;s32s39;s7s18s19;s8s33;s9s39;d7;d8;d9;d10;s10;s40;s21s34;s25s34;s35s37;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;s42;s43;s48;s49;/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;1.2679,10.9386,0;.634,6.1085,0;-1.3301,13.4386,0;-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;-1.7321,4.0104,0;-.4641,12.9386,0;-.2321,8.3405,0;2.7321,3.7425,0;1.866,4.2425,0;1,4.7425,0;1.634,9.5726,0;.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;0,2.0104,0;1.2679,11.9386,0;.134,6.9745,0;.866,3.5104,0;.4019,10.4386,0;1.634,6.1085,0;-2.1962,12.9386,0;-1.3301,14.4386,0;2,8.2066,0;.642,-.7667,0;1.9261,-2.3,0;-.366,4.3764,0;-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;-1.9821,3.5774,0;-1.4821,4.4434,0;-.7141,12.5056,0;-.2141,13.3716,0;-.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;.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;1.701,12.1886,0;-.366,6.9745,0;-1.7631,14.6886,0;2,7.7066,0;
Duplicates	CHEMBL100647
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100647.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100647.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100647.sdf