CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103905_p0 (4026)

Formula C₄₂H₇₃N₅O₇

MW 760.07

InChIKey XNHONUPMEWIJMK-NKLPNJHNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 54

Number_Rings 3

Number_Bonds 129

Rotat_Bonds 31

Unbranched_Chain 8

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 4.84

logP 5.4257

PSA 161.49

MR 218.536

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.42032

PM7_Total_Energy_ev -9144.61437

PM7_Electronic_Energy_ev -125546.86903

PM7_Dipole_Debye 4.26427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev 0.285

PM7_COSMO_Area_square_ang 704.16

PM7_COSMO_Volue_cubic_ang 1043.4

PM7_Electron_Affinity_ev -0.285

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 9.29

PM7_Global_Hardness_ev 4.645

PM7_Global_Softness_ev 0.21528525296017223

PM7_Chemical_Potential_ev -4.36

PM7_Electronigativity_ev 4.36

PM7_Back_Donation_Energy_ev -1.16125

PM7_Electrophilicity_ev 2.046243272335845

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

SMILES c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)NC(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)N[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1

InChI 1/C42H73N5O7/c1-5-6-18-36(45-38(28-33-16-11-8-12-17-33)42(52)47-24-19-34(20-25-47)54-30-53-4)41(51)46-37(27-32-14-9-7-10-15-32)39(49)29-35(31(2)3)40(50)44-22-13-21-43-23-26-48/h8,11-12,16-17,31-32,34-39,43,45,48-49H,5-7,9-10,13-15,18-30H2,1-4H3,(H,44,50)(H,46,51)/f/h44,46H

InChI_3D 1S/C42H73N5O7/c1-5-6-18-36(45-38(28-33-16-11-8-12-17-33)42(52)47-24-19-34(20-25-47)54-30-53-4)41(51)46-37(27-32-14-9-7-10-15-32)39(49)29-35(31(2)3)40(50)44-22-13-21-43-23-26-48/h8,11-12,16-17,31-32,34-39,43,45,48-49H,5-7,9-10,13-15,18-30H2,1-4H3,(H,44,50)(H,46,51)/t35-,36-,37-,38-,39-/m0/s1

AuxInfo 1/1/N:21,22,23,24,27,28,10,1,11,12,2,3,30,13,14,4,5,29,15,16,33,32,34,17,18,35,26,25,31,36,40,19,6,20,38,39,41,37,42,8,9,7,46,44,47,45,43,51,52,49,50,48,54,53/E:(2,3)(9,10)(11,12)(14,15)(16,17)(19,20)(24,25)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37s39;d7;d8;d9;s35;s42;s20s36;s24s36;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;s47;s51;s52;/rC:-3.2462,-.6122,0;-2.2462,-.6151,0;-3.7488,.2524,0;-1.7436,.2554,0;-3.2462,1.1229,0;-2.241,1.1288,0;0,3.0104,0;1.0981,8.8405,0;0,5.7425,0;4.9976,2.677,0;4.8248,3.662,0;4.2346,2.0305,0;3.8796,4.0039,0;3.2894,2.3724,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.1071,3.3609,0;;-4.3301,3.2425,0;-1.134,8.7066,0;-.768,10.0726,0;2.5682,-3.0667,0;-1.366,2.6444,0;2.2321,4.8764,0;-3.4641,3.7425,0;-2.5981,4.2425,0;-1.7321,4.7425,0;2.8301,10.8405,0;.732,7.4745,0;1.9641,10.3405,0;3.6962,11.3405,0;4.5622,12.8405,0;4.5622,13.8405,0;1.2841,-1.5333,0;-.866,3.5104,0;.232,8.3405,0;-.866,5.2425,0;-.268,9.2066,0;1.7321,5.7425,0;1.232,6.6085,0;0,2.0104,0;1.0981,9.8405,0;.866,5.2425,0;4.5622,11.8405,0;-.366,4.3764,0;.866,3.5104,0;1.9641,8.3405,0;0,6.7425,0;4.5622,14.8405,0;2.0981,7.1085,0;.642,-.7667,0;1.9261,-2.3,0;-3.4962,-1.0452,0;-1.9968,-1.0485,0;-4.2488,.2516,0;-1.2436,.2539,0;-3.4974,1.5552,0;5.2488,2.2447,0;5.4672,2.8485,0;5.3248,3.662,0;4.9112,4.1545,0;3.9859,1.5967,0;4.6189,1.7106,0;4.1296,4.437,0;3.4972,4.3261,0;2.7894,2.3695,0;3.2045,1.8797,0;-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;2.6379,3.188,0;-.321,-.3833,0;-4.0801,2.8094,0;-4.5801,3.6755,0;-4.7631,2.9925,0;-.884,8.2735,0;-1.384,9.1396,0;-1.567,8.4566,0;-1.201,9.8226,0;-.3349,10.3226,0;-1.018,10.5056,0;2.9515,-2.7456,0;2.1849,-3.3877,0;2.8892,-3.45,0;-.933,2.3944,0;-1.799,2.8944,0;1.799,4.6264,0;2.6651,5.1264,0;-3.2141,3.3094,0;-3.7141,4.1755,0;-2.3481,3.8094,0;-2.8481,4.6755,0;-1.9821,5.1755,0;-1.4821,4.3094,0;2.5801,11.2735,0;3.0801,10.4075,0;.299,7.2245,0;1.1651,7.7245,0;2.2141,9.9075,0;1.7141,10.7735,0;3.4462,11.7735,0;3.9462,10.9075,0;5.0622,12.8405,0;4.0622,12.8405,0;4.0622,13.8405,0;5.0622,13.8405,0;.9008,-1.8544,0;1.6674,-1.2123,0;-1.299,3.7604,0;-.201,8.0905,0;-1.116,5.6755,0;.1651,9.4566,0;2.1651,5.9925,0;.799,6.3585,0;.6651,10.0905,0;.866,4.7425,0;4.9952,11.5905,0;.134,4.3764,0;4.1292,15.0905,0;2.5311,6.8585,0;

Duplicates CHEMBL103905_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103905_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103905_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103905_p0.sdf

Formula	C₄₂H₇₃N₅O₇
MW	760.07
InChIKey	XNHONUPMEWIJMK-NKLPNJHNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	54
Number_Rings	3
Number_Bonds	129
Rotat_Bonds	31
Unbranched_Chain	8
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	4.84
logP	5.4257
PSA	161.49
MR	218.536
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.42032
PM7_Total_Energy_ev	-9144.61437
PM7_Electronic_Energy_ev	-125546.86903
PM7_Dipole_Debye	4.26427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	0.285
PM7_COSMO_Area_square_ang	704.16
PM7_COSMO_Volue_cubic_ang	1043.4
PM7_Electron_Affinity_ev	-0.285
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	9.29
PM7_Global_Hardness_ev	4.645
PM7_Global_Softness_ev	0.21528525296017223
PM7_Chemical_Potential_ev	-4.36
PM7_Electronigativity_ev	4.36
PM7_Back_Donation_Energy_ev	-1.16125
PM7_Electrophilicity_ev	2.046243272335845
OPENEYE_Name	(2~{S},4~{S},5~{S})-5-[[(2~{S})-2-[[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethyl]amino]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-~{N}-[3-(2-hydroxyethylamino)propyl]-2-isopropyl-hexanamide
SMILES	c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)NC(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)N[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI	1/C42H73N5O7/c1-5-6-18-36(45-38(28-33-16-11-8-12-17-33)42(52)47-24-19-34(20-25-47)54-30-53-4)41(51)46-37(27-32-14-9-7-10-15-32)39(49)29-35(31(2)3)40(50)44-22-13-21-43-23-26-48/h8,11-12,16-17,31-32,34-39,43,45,48-49H,5-7,9-10,13-15,18-30H2,1-4H3,(H,44,50)(H,46,51)/f/h44,46H
InChI_3D	1S/C42H73N5O7/c1-5-6-18-36(45-38(28-33-16-11-8-12-17-33)42(52)47-24-19-34(20-25-47)54-30-53-4)41(51)46-37(27-32-14-9-7-10-15-32)39(49)29-35(31(2)3)40(50)44-22-13-21-43-23-26-48/h8,11-12,16-17,31-32,34-39,43,45,48-49H,5-7,9-10,13-15,18-30H2,1-4H3,(H,44,50)(H,46,51)/t35-,36-,37-,38-,39-/m0/s1
AuxInfo	1/1/N:21,22,23,24,27,28,10,1,11,12,2,3,30,13,14,4,5,29,15,16,33,32,34,17,18,35,26,25,31,36,40,19,6,20,38,39,41,37,42,8,9,7,46,44,47,45,43,51,52,49,50,48,54,53/E:(2,3)(9,10)(11,12)(14,15)(16,17)(19,20)(24,25)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37s39;d7;d8;d9;s35;s42;s20s36;s24s36;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;s47;s51;s52;/rC:-3.2462,-.6122,0;-2.2462,-.6151,0;-3.7488,.2524,0;-1.7436,.2554,0;-3.2462,1.1229,0;-2.241,1.1288,0;0,3.0104,0;1.0981,8.8405,0;0,5.7425,0;4.9976,2.677,0;4.8248,3.662,0;4.2346,2.0305,0;3.8796,4.0039,0;3.2894,2.3724,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.1071,3.3609,0;;-4.3301,3.2425,0;-1.134,8.7066,0;-.768,10.0726,0;2.5682,-3.0667,0;-1.366,2.6444,0;2.2321,4.8764,0;-3.4641,3.7425,0;-2.5981,4.2425,0;-1.7321,4.7425,0;2.8301,10.8405,0;.732,7.4745,0;1.9641,10.3405,0;3.6962,11.3405,0;4.5622,12.8405,0;4.5622,13.8405,0;1.2841,-1.5333,0;-.866,3.5104,0;.232,8.3405,0;-.866,5.2425,0;-.268,9.2066,0;1.7321,5.7425,0;1.232,6.6085,0;0,2.0104,0;1.0981,9.8405,0;.866,5.2425,0;4.5622,11.8405,0;-.366,4.3764,0;.866,3.5104,0;1.9641,8.3405,0;0,6.7425,0;4.5622,14.8405,0;2.0981,7.1085,0;.642,-.7667,0;1.9261,-2.3,0;-3.4962,-1.0452,0;-1.9968,-1.0485,0;-4.2488,.2516,0;-1.2436,.2539,0;-3.4974,1.5552,0;5.2488,2.2447,0;5.4672,2.8485,0;5.3248,3.662,0;4.9112,4.1545,0;3.9859,1.5967,0;4.6189,1.7106,0;4.1296,4.437,0;3.4972,4.3261,0;2.7894,2.3695,0;3.2045,1.8797,0;-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;2.6379,3.188,0;-.321,-.3833,0;-4.0801,2.8094,0;-4.5801,3.6755,0;-4.7631,2.9925,0;-.884,8.2735,0;-1.384,9.1396,0;-1.567,8.4566,0;-1.201,9.8226,0;-.3349,10.3226,0;-1.018,10.5056,0;2.9515,-2.7456,0;2.1849,-3.3877,0;2.8892,-3.45,0;-.933,2.3944,0;-1.799,2.8944,0;1.799,4.6264,0;2.6651,5.1264,0;-3.2141,3.3094,0;-3.7141,4.1755,0;-2.3481,3.8094,0;-2.8481,4.6755,0;-1.9821,5.1755,0;-1.4821,4.3094,0;2.5801,11.2735,0;3.0801,10.4075,0;.299,7.2245,0;1.1651,7.7245,0;2.2141,9.9075,0;1.7141,10.7735,0;3.4462,11.7735,0;3.9462,10.9075,0;5.0622,12.8405,0;4.0622,12.8405,0;4.0622,13.8405,0;5.0622,13.8405,0;.9008,-1.8544,0;1.6674,-1.2123,0;-1.299,3.7604,0;-.201,8.0905,0;-1.116,5.6755,0;.1651,9.4566,0;2.1651,5.9925,0;.799,6.3585,0;.6651,10.0905,0;.866,4.7425,0;4.9952,11.5905,0;.134,4.3764,0;4.1292,15.0905,0;2.5311,6.8585,0;
Duplicates	CHEMBL103905_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103905_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103905_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103905_p0.sdf