CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100946_p0 (995)

Formula C₄₂H₇₂N₄O₈

MW 761.05

InChIKey BCAKVKVFRZYTBG-XRZOXXFINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 54

Number_Rings 3

Number_Bonds 128

Rotat_Bonds 31

Unbranched_Chain 8

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.97

logP 5.4618

PSA 158.69

MR 216.82

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -402.7284

PM7_Total_Energy_ev -9240.12706

PM7_Electronic_Energy_ev -124347.42366

PM7_Dipole_Debye 3.63592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9

PM7_LUMO_Energy_ev 0.37

PM7_COSMO_Area_square_ang 725.73

PM7_COSMO_Volue_cubic_ang 1044.59

PM7_Electron_Affinity_ev -0.37

PM7_Ionization_Energy_ev 9

PM7_Energy_Gap_ev 9.37

PM7_Global_Hardness_ev 4.685

PM7_Global_Softness_ev 0.21344717182497333

PM7_Chemical_Potential_ev -4.315

PM7_Electronigativity_ev 4.315

PM7_Back_Donation_Energy_ev -1.17125

PM7_Electrophilicity_ev 1.9871104589114195

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]-6-cyclohexyl-4-hydroxy-~{N}-[3-(2-hydroxyethylamino)propyl]-2-isopropyl-hexanamide

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

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

InChI 1/C42H72N4O8/c1-5-6-18-38(54-39(28-33-16-11-8-12-17-33)42(51)46-24-19-34(20-25-46)53-30-52-4)41(50)45-36(27-32-14-9-7-10-15-32)37(48)29-35(31(2)3)40(49)44-22-13-21-43-23-26-47/h8,11-12,16-17,31-32,34-39,43,47-48H,5-7,9-10,13-15,18-30H2,1-4H3,(H,44,49)(H,45,50)/f/h44-45H

InChI_3D 1S/C42H72N4O8/c1-5-6-18-38(54-39(28-33-16-11-8-12-17-33)42(51)46-24-19-34(20-25-46)53-30-52-4)41(50)45-36(27-32-14-9-7-10-15-32)37(48)29-35(31(2)3)40(49)44-22-13-21-43-23-26-47/h8,11-12,16-17,31-32,34-39,43,47-48H,5-7,9-10,13-15,18-30H2,1-4H3,(H,44,49)(H,45,50)/t35-,36-,37-,38-,39-/m0/s1

AuxInfo 1/1/N:21,22,23,24,27,28,10,1,11,12,2,3,30,13,14,4,5,29,15,16,33,32,34,17,18,35,26,25,31,36,40,19,6,20,38,41,42,39,37,8,9,7,46,44,45,43,50,51,48,49,47,53,52,54/E:(2,3)(9,10)(11,12)(14,15)(16,17)(19,20)(24,25)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s12;;;s15;s16;s13s14;s15s16;;;;;s6;s19;s21;s27;s28;;;s30;s30;;s34;;s7s25;s8s31;s9s29;s22s23s38;s26;s31s41;s7s17s18;s8s32;s9s41;s33s34;d7;d8;d9;s35;s42;s20s36;s24s36;s37s39;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s44;s45;s46;s50;s51;/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;-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;-.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;.4019,12.4386,0;-1.3301,13.4386,0;-2.1962,14.9386,0;-2.1962,15.9386,0;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;-2.1962,13.9386,0;.866,3.5104,0;.4019,10.4386,0;1.634,6.1085,0;-2.1962,16.9386,0;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;-.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;-.2141,13.3716,0;-.7141,12.5056,0;1.201,9.8226,0;2.067,9.3226,0;.1519,12.0056,0;.6519,12.8716,0;-1.0801,13.8716,0;-1.5801,13.0056,0;-2.6962,14.9386,0;-1.6962,14.9386,0;-1.6962,15.9386,0;-2.6962,15.9386,0;.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;-2.6292,13.6886,0;-1.7631,17.1886,0;2,7.7066,0;

Duplicates CHEMBL100946_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100946_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100946_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100946_p0.sdf

Formula	C₄₂H₇₂N₄O₈
MW	761.05
InChIKey	BCAKVKVFRZYTBG-XRZOXXFINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	54
Number_Rings	3
Number_Bonds	128
Rotat_Bonds	31
Unbranched_Chain	8
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.97
logP	5.4618
PSA	158.69
MR	216.82
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-402.7284
PM7_Total_Energy_ev	-9240.12706
PM7_Electronic_Energy_ev	-124347.42366
PM7_Dipole_Debye	3.63592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9
PM7_LUMO_Energy_ev	0.37
PM7_COSMO_Area_square_ang	725.73
PM7_COSMO_Volue_cubic_ang	1044.59
PM7_Electron_Affinity_ev	-0.37
PM7_Ionization_Energy_ev	9
PM7_Energy_Gap_ev	9.37
PM7_Global_Hardness_ev	4.685
PM7_Global_Softness_ev	0.21344717182497333
PM7_Chemical_Potential_ev	-4.315
PM7_Electronigativity_ev	4.315
PM7_Back_Donation_Energy_ev	-1.17125
PM7_Electrophilicity_ev	1.9871104589114195
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]-6-cyclohexyl-4-hydroxy-~{N}-[3-(2-hydroxyethylamino)propyl]-2-isopropyl-hexanamide
SMILES	c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)OC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCCCNCCO)C(C)C)O)CCCC
Canonical_SMILES	CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCCNCCO)C(C)C)O)CC1CCCCC1)O[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI	1/C42H72N4O8/c1-5-6-18-38(54-39(28-33-16-11-8-12-17-33)42(51)46-24-19-34(20-25-46)53-30-52-4)41(50)45-36(27-32-14-9-7-10-15-32)37(48)29-35(31(2)3)40(49)44-22-13-21-43-23-26-47/h8,11-12,16-17,31-32,34-39,43,47-48H,5-7,9-10,13-15,18-30H2,1-4H3,(H,44,49)(H,45,50)/f/h44-45H
InChI_3D	1S/C42H72N4O8/c1-5-6-18-38(54-39(28-33-16-11-8-12-17-33)42(51)46-24-19-34(20-25-46)53-30-52-4)41(50)45-36(27-32-14-9-7-10-15-32)37(48)29-35(31(2)3)40(49)44-22-13-21-43-23-26-47/h8,11-12,16-17,31-32,34-39,43,47-48H,5-7,9-10,13-15,18-30H2,1-4H3,(H,44,49)(H,45,50)/t35-,36-,37-,38-,39-/m0/s1
AuxInfo	1/1/N:21,22,23,24,27,28,10,1,11,12,2,3,30,13,14,4,5,29,15,16,33,32,34,17,18,35,26,25,31,36,40,19,6,20,38,41,42,39,37,8,9,7,46,44,45,43,50,51,48,49,47,53,52,54/E:(2,3)(9,10)(11,12)(14,15)(16,17)(19,20)(24,25)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s12;;;s15;s16;s13s14;s15s16;;;;;s6;s19;s21;s27;s28;;;s30;s30;;s34;;s7s25;s8s31;s9s29;s22s23s38;s26;s31s41;s7s17s18;s8s32;s9s41;s33s34;d7;d8;d9;s35;s42;s20s36;s24s36;s37s39;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s44;s45;s46;s50;s51;/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;-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;-.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;.4019,12.4386,0;-1.3301,13.4386,0;-2.1962,14.9386,0;-2.1962,15.9386,0;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;-2.1962,13.9386,0;.866,3.5104,0;.4019,10.4386,0;1.634,6.1085,0;-2.1962,16.9386,0;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;-.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;-.2141,13.3716,0;-.7141,12.5056,0;1.201,9.8226,0;2.067,9.3226,0;.1519,12.0056,0;.6519,12.8716,0;-1.0801,13.8716,0;-1.5801,13.0056,0;-2.6962,14.9386,0;-1.6962,14.9386,0;-1.6962,15.9386,0;-2.6962,15.9386,0;.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;-2.6292,13.6886,0;-1.7631,17.1886,0;2,7.7066,0;
Duplicates	CHEMBL100946_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100946_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100946_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100946_p0.sdf