CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103938_p0 (4056)

Formula C₄₃H₇₃N₅O₆

MW 756.08

InChIKey KQLKCFLSRUOKAA-NKLPNJHNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 130

Rotat_Bonds 27

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.15

logP 6.0965

PSA 132.47

MR 224.077

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.66813

PM7_Total_Energy_ev -8972.25529

PM7_Electronic_Energy_ev -119613.5151

PM7_Dipole_Debye 2.89225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev 0.207

PM7_COSMO_Area_square_ang 739.44

PM7_COSMO_Volue_cubic_ang 1027.13

PM7_Electron_Affinity_ev -0.207

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 8.943

PM7_Global_Hardness_ev 4.4715

PM7_Global_Softness_ev 0.22363860002236385

PM7_Chemical_Potential_ev -4.2645

PM7_Electronigativity_ev 4.2645

PM7_Back_Donation_Energy_ev -1.117875

PM7_Electrophilicity_ev 2.0335413451861792

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-2-isopropyl-~{N}-(2-pyrrolidin-1-ylethyl)hexanamide

SMILES c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)NC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCCN4CCCC4)C(C)C)O)CCCC

Canonical_SMILES CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCN1CCCC1)C(C)C)O)CC1CCCCC1)N[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1

InChI 1/C43H73N5O6/c1-5-6-19-37(45-39(29-34-17-11-8-12-18-34)43(52)48-25-20-35(21-26-48)54-31-53-4)42(51)46-38(28-33-15-9-7-10-16-33)40(49)30-36(32(2)3)41(50)44-22-27-47-23-13-14-24-47/h8,11-12,17-18,32-33,35-40,45,49H,5-7,9-10,13-16,19-31H2,1-4H3,(H,44,50)(H,46,51)/f/h44,46H

InChI_3D 1S/C43H73N5O6/c1-5-6-19-37(45-39(29-34-17-11-8-12-18-34)43(52)48-25-20-35(21-26-48)54-31-53-4)42(51)46-38(28-33-15-9-7-10-16-33)40(49)30-36(32(2)3)41(50)44-22-27-47-23-13-14-24-47/h8,11-12,17-18,32-33,35-40,45,49H,5-7,9-10,13-16,19-31H2,1-4H3,(H,44,50)(H,46,51)/t36-,37-,38-,39-,40-/m0/s1

AuxInfo 1/1/N:25,26,27,28,31,32,10,1,11,12,2,3,13,14,15,16,4,5,33,17,18,36,19,20,21,22,35,30,29,34,37,41,23,6,24,39,40,42,38,43,8,9,7,46,48,47,45,44,52,50,51,49,54,53/E:(2,3)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24)(25,26)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;;s13;s11;s12;;;s13;s14;s17;s18;s15s16;s17s18;;;;;s6;s23;s25;s31;s32;;;s35;;s7s29;s8s34;s9s33;s26s27s39;s30;s34s42;s7s21s22;s19s20s35;s8s36;s9s42;s38s40;d7;d8;d9;s43;s24s37;s28s37;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;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;s46;s47;s48;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;5.283,11.6757,0;4.7836,12.5438,0;3.8796,4.0039,0;3.2894,2.3724,0;-.8675,.4975,0;.8675,.4975,0;4.6108,10.9354,0;3.8031,12.3394,0;-.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;.732,7.4745,0;2.8301,10.8405,0;1.9641,10.3405,0;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;3.6962,11.3405,0;1.0981,9.8405,0;.866,5.2425,0;-.366,4.3764,0;.866,3.5104,0;1.9641,8.3405,0;0,6.7425,0;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;5.6882,11.9686,0;5.6163,11.303,0;4.6306,13.0198,0;5.2408,12.7461,0;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;5.0147,10.6406,0;4.3608,10.5024,0;3.3031,12.3407,0;3.7524,12.8368,0;-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;.299,7.2245,0;1.1651,7.7245,0;2.5801,11.2735,0;3.0801,10.4075,0;2.2141,9.9075,0;1.7141,10.7735,0;.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;.134,4.3764,0;2.5311,6.8585,0;

Duplicates CHEMBL103938_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103938_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103938_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103938_p0.sdf

Formula	C₄₃H₇₃N₅O₆
MW	756.08
InChIKey	KQLKCFLSRUOKAA-NKLPNJHNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	130
Rotat_Bonds	27
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.15
logP	6.0965
PSA	132.47
MR	224.077
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.66813
PM7_Total_Energy_ev	-8972.25529
PM7_Electronic_Energy_ev	-119613.5151
PM7_Dipole_Debye	2.89225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	0.207
PM7_COSMO_Area_square_ang	739.44
PM7_COSMO_Volue_cubic_ang	1027.13
PM7_Electron_Affinity_ev	-0.207
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	8.943
PM7_Global_Hardness_ev	4.4715
PM7_Global_Softness_ev	0.22363860002236385
PM7_Chemical_Potential_ev	-4.2645
PM7_Electronigativity_ev	4.2645
PM7_Back_Donation_Energy_ev	-1.117875
PM7_Electrophilicity_ev	2.0335413451861792
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-2-isopropyl-~{N}-(2-pyrrolidin-1-ylethyl)hexanamide
SMILES	c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)NC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCCN4CCCC4)C(C)C)O)CCCC
Canonical_SMILES	CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCN1CCCC1)C(C)C)O)CC1CCCCC1)N[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI	1/C43H73N5O6/c1-5-6-19-37(45-39(29-34-17-11-8-12-18-34)43(52)48-25-20-35(21-26-48)54-31-53-4)42(51)46-38(28-33-15-9-7-10-16-33)40(49)30-36(32(2)3)41(50)44-22-27-47-23-13-14-24-47/h8,11-12,17-18,32-33,35-40,45,49H,5-7,9-10,13-16,19-31H2,1-4H3,(H,44,50)(H,46,51)/f/h44,46H
InChI_3D	1S/C43H73N5O6/c1-5-6-19-37(45-39(29-34-17-11-8-12-18-34)43(52)48-25-20-35(21-26-48)54-31-53-4)42(51)46-38(28-33-15-9-7-10-16-33)40(49)30-36(32(2)3)41(50)44-22-27-47-23-13-14-24-47/h8,11-12,17-18,32-33,35-40,45,49H,5-7,9-10,13-16,19-31H2,1-4H3,(H,44,50)(H,46,51)/t36-,37-,38-,39-,40-/m0/s1
AuxInfo	1/1/N:25,26,27,28,31,32,10,1,11,12,2,3,13,14,15,16,4,5,33,17,18,36,19,20,21,22,35,30,29,34,37,41,23,6,24,39,40,42,38,43,8,9,7,46,48,47,45,44,52,50,51,49,54,53/E:(2,3)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24)(25,26)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;;s13;s11;s12;;;s13;s14;s17;s18;s15s16;s17s18;;;;;s6;s23;s25;s31;s32;;;s35;;s7s29;s8s34;s9s33;s26s27s39;s30;s34s42;s7s21s22;s19s20s35;s8s36;s9s42;s38s40;d7;d8;d9;s43;s24s37;s28s37;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;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;s46;s47;s48;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;5.283,11.6757,0;4.7836,12.5438,0;3.8796,4.0039,0;3.2894,2.3724,0;-.8675,.4975,0;.8675,.4975,0;4.6108,10.9354,0;3.8031,12.3394,0;-.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;.732,7.4745,0;2.8301,10.8405,0;1.9641,10.3405,0;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;3.6962,11.3405,0;1.0981,9.8405,0;.866,5.2425,0;-.366,4.3764,0;.866,3.5104,0;1.9641,8.3405,0;0,6.7425,0;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;5.6882,11.9686,0;5.6163,11.303,0;4.6306,13.0198,0;5.2408,12.7461,0;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;5.0147,10.6406,0;4.3608,10.5024,0;3.3031,12.3407,0;3.7524,12.8368,0;-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;.299,7.2245,0;1.1651,7.7245,0;2.5801,11.2735,0;3.0801,10.4075,0;2.2141,9.9075,0;1.7141,10.7735,0;.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;.134,4.3764,0;2.5311,6.8585,0;
Duplicates	CHEMBL103938_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103938_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103938_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103938_p0.sdf