CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107770_s0_p0 (8310)

Formula C₄₁H₅₆N₄O₈

MW 732.92

InChIKey AKVZEGQZNSIHRP-DBVKRTKPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 53

Number_Rings 4

Number_Bonds 112

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 12

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.05

logP 5.2687

PSA 138.9

MR 211.971

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.44858

PM7_Total_Energy_ev -8898.98509

PM7_Electronic_Energy_ev -111080.9301

PM7_Dipole_Debye 9.50219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 695.28

PM7_COSMO_Volue_cubic_ang 943.65

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 8.803

PM7_Global_Hardness_ev 4.4015

PM7_Global_Softness_ev 0.22719527433829376

PM7_Chemical_Potential_ev -4.4945

PM7_Electronigativity_ev 4.4945

PM7_Back_Donation_Energy_ev -1.100375

PM7_Electrophilicity_ev 2.294732505963876

OPENEYE_Name (3~{S},4~{R})-~{N}-butyl-3-hydroxy-4-[[2-[(2~{S},4~{S})-1-(4-isopropoxybenzoyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]acetyl]amino]-5-phenyl-pentanamide

SMILES c1ccc(cc1)CC(C(CC(=O)NCCCC)O)NC(=O)CC2CN(CCN2C(=O)c3ccc(cc3)OC(C)C)Cc4cc(c(c(c4)OC)OC)OC

Canonical_SMILES CCCCNC(=O)C[C@@H]([C@@H](Cc1ccccc1)NC(=O)C[C@H]1CN(CCN1C(=O)c1ccc(cc1)OC(C)C)Cc1cc(OC)c(c(c1)OC)OC)O

InChI 1/C41H56N4O8/c1-7-8-18-42-38(47)25-35(46)34(21-29-12-10-9-11-13-29)43-39(48)24-32-27-44(26-30-22-36(50-4)40(52-6)37(23-30)51-5)19-20-45(32)41(49)31-14-16-33(17-15-31)53-28(2)3/h9-17,22-23,28,32,34-35,46H,7-8,18-21,24-27H2,1-6H3,(H,42,47)(H,43,48)/f/h42-43H

InChI_3D 1S/C41H56N4O8/c1-7-8-18-42-38(47)25-35(46)34(21-29-12-10-9-11-13-29)43-39(48)24-32-27-44(26-30-22-36(50-4)40(52-6)37(23-30)51-5)19-20-45(32)41(49)31-14-16-33(17-15-31)53-28(2)3/h9-17,22-23,28,32,34-35,46H,7-8,18-21,24-27H2,1-6H3,(H,42,47)(H,43,48)/t32-,34+,35-/m0/s1

AuxInfo 1/1/N:26,27,28,29,30,31,36,37,1,2,3,6,7,4,5,8,9,38,23,22,32,10,11,34,35,33,24,40,13,14,12,25,15,39,41,16,17,21,20,18,19,44,45,43,42,49,48,47,46,50,51,52,53/E:(2,3)(4,5)(10,11)(12,13)(14,15)(16,17)(22,23)(36,37)(50,51)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d6s7;d10s11;s8d9;s10;d11;d16s17;s12;;;;s22;;s24;;;;;;;s13;s14;s20s25;s21;s26;s36;s37;s32;s27s28;s35s39;s19s22s25;s23s24s33;s21s38;s20s39;d19;d20;d21;s41;s16s29;s17s30;s18s31;s15s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s44;s45;s49;/rC:5.0628,-4.5417,0;4.2961,-3.8996,0;6.0041,-4.2042,0;2.38,4.3876,0;3.2475,2.8851,0;4.4725,-2.91,0;6.1806,-3.2146,0;3.2506,4.8902,0;4.1181,3.3877,0;-.0001,-2.9951,0;1.7349,-2.9951,0;2.3829,3.3876,0;5.4157,-2.5625,0;.8674,-2.4976,0;4.124,4.3928,0;-.0001,-4.0003,0;1.7349,-4.0003,0;.8674,-4.508,0;.8674,2.5126,0;4.4421,.5223,0;8.7202,-1.1202,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;12.9983,-2.7627,0;4.99,6.8928,0;5.99,5.8928,0;-1.7321,-3.9952,0;2.6053,-5.4977,0;.0014,-6.008,0;5.5912,-1.578,0;.8674,-1.4976,0;3.4576,.6979,0;7.7357,-.9446,0;12.0138,-2.5872,0;11.0293,-2.4116,0;10.0449,-2.2361,0;5.7668,-.5935,0;4.99,5.8928,0;6.7512,-.7691,0;.8674,1.5126,0;.8674,-.4976,0;9.0604,-2.0605,0;4.7823,-.418,0;.0014,3.0126,0;5.0864,1.2872,0;9.3645,-.3554,0;6.9268,.2154,0;-.8676,-4.4977,0;2.6024,-4.4977,0;.8674,-5.508,0;4.99,4.8928,0;4.975,-5.0339,0;3.8261,-4.0704,0;6.3861,-4.5269,0;1.9467,4.637,0;3.2468,2.3851,0;4.0892,-2.589,0;6.6513,-3.0459,0;3.2491,5.3902,0;4.5503,3.1364,0;-.4328,-2.7445,0;2.1675,-2.7445,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;12.9105,-3.255,0;13.0861,-2.2705,0;13.4905,-2.8505,0;4.49,6.8928,0;5.49,6.8928,0;4.99,7.3928,0;5.99,5.3928,0;5.99,6.3928,0;6.49,5.8928,0;-1.4809,-3.5629,0;-1.9834,-4.4275,0;-2.1644,-3.7439,0;2.1053,-5.4992,0;3.1053,-5.4963,0;2.6068,-5.9977,0;-.2486,-5.575,0;.2514,-6.441,0;-.4316,-6.258,0;5.099,-1.4902,0;6.0835,-1.6658,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.5454,1.1901,0;3.3699,.2057,0;7.6479,-1.4369,0;7.8235,-.4524,0;12.1016,-2.0949,0;11.926,-3.0794,0;11.1171,-1.9194,0;10.9416,-2.9039,0;10.1326,-1.7438,0;9.9571,-2.7283,0;5.8545,-.1013,0;4.49,5.8928,0;6.6635,-1.2613,0;8.7383,-2.4429,0;4.4602,-.8004,0;6.5444,.5375,0;

Duplicates CHEMBL107770_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107770_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107770_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107770_s0_p0.sdf

Formula	C₄₁H₅₆N₄O₈
MW	732.92
InChIKey	AKVZEGQZNSIHRP-DBVKRTKPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	53
Number_Rings	4
Number_Bonds	112
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	12
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.05
logP	5.2687
PSA	138.9
MR	211.971
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.44858
PM7_Total_Energy_ev	-8898.98509
PM7_Electronic_Energy_ev	-111080.9301
PM7_Dipole_Debye	9.50219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	695.28
PM7_COSMO_Volue_cubic_ang	943.65
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	8.803
PM7_Global_Hardness_ev	4.4015
PM7_Global_Softness_ev	0.22719527433829376
PM7_Chemical_Potential_ev	-4.4945
PM7_Electronigativity_ev	4.4945
PM7_Back_Donation_Energy_ev	-1.100375
PM7_Electrophilicity_ev	2.294732505963876
OPENEYE_Name	(3~{S},4~{R})-~{N}-butyl-3-hydroxy-4-[[2-[(2~{S},4~{S})-1-(4-isopropoxybenzoyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]acetyl]amino]-5-phenyl-pentanamide
SMILES	c1ccc(cc1)CC(C(CC(=O)NCCCC)O)NC(=O)CC2CN(CCN2C(=O)c3ccc(cc3)OC(C)C)Cc4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	CCCCNC(=O)C[C@@H]([C@@H](Cc1ccccc1)NC(=O)C[C@H]1CN(CCN1C(=O)c1ccc(cc1)OC(C)C)Cc1cc(OC)c(c(c1)OC)OC)O
InChI	1/C41H56N4O8/c1-7-8-18-42-38(47)25-35(46)34(21-29-12-10-9-11-13-29)43-39(48)24-32-27-44(26-30-22-36(50-4)40(52-6)37(23-30)51-5)19-20-45(32)41(49)31-14-16-33(17-15-31)53-28(2)3/h9-17,22-23,28,32,34-35,46H,7-8,18-21,24-27H2,1-6H3,(H,42,47)(H,43,48)/f/h42-43H
InChI_3D	1S/C41H56N4O8/c1-7-8-18-42-38(47)25-35(46)34(21-29-12-10-9-11-13-29)43-39(48)24-32-27-44(26-30-22-36(50-4)40(52-6)37(23-30)51-5)19-20-45(32)41(49)31-14-16-33(17-15-31)53-28(2)3/h9-17,22-23,28,32,34-35,46H,7-8,18-21,24-27H2,1-6H3,(H,42,47)(H,43,48)/t32-,34+,35-/m0/s1
AuxInfo	1/1/N:26,27,28,29,30,31,36,37,1,2,3,6,7,4,5,8,9,38,23,22,32,10,11,34,35,33,24,40,13,14,12,25,15,39,41,16,17,21,20,18,19,44,45,43,42,49,48,47,46,50,51,52,53/E:(2,3)(4,5)(10,11)(12,13)(14,15)(16,17)(22,23)(36,37)(50,51)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d6s7;d10s11;s8d9;s10;d11;d16s17;s12;;;;s22;;s24;;;;;;;s13;s14;s20s25;s21;s26;s36;s37;s32;s27s28;s35s39;s19s22s25;s23s24s33;s21s38;s20s39;d19;d20;d21;s41;s16s29;s17s30;s18s31;s15s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s44;s45;s49;/rC:5.0628,-4.5417,0;4.2961,-3.8996,0;6.0041,-4.2042,0;2.38,4.3876,0;3.2475,2.8851,0;4.4725,-2.91,0;6.1806,-3.2146,0;3.2506,4.8902,0;4.1181,3.3877,0;-.0001,-2.9951,0;1.7349,-2.9951,0;2.3829,3.3876,0;5.4157,-2.5625,0;.8674,-2.4976,0;4.124,4.3928,0;-.0001,-4.0003,0;1.7349,-4.0003,0;.8674,-4.508,0;.8674,2.5126,0;4.4421,.5223,0;8.7202,-1.1202,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;12.9983,-2.7627,0;4.99,6.8928,0;5.99,5.8928,0;-1.7321,-3.9952,0;2.6053,-5.4977,0;.0014,-6.008,0;5.5912,-1.578,0;.8674,-1.4976,0;3.4576,.6979,0;7.7357,-.9446,0;12.0138,-2.5872,0;11.0293,-2.4116,0;10.0449,-2.2361,0;5.7668,-.5935,0;4.99,5.8928,0;6.7512,-.7691,0;.8674,1.5126,0;.8674,-.4976,0;9.0604,-2.0605,0;4.7823,-.418,0;.0014,3.0126,0;5.0864,1.2872,0;9.3645,-.3554,0;6.9268,.2154,0;-.8676,-4.4977,0;2.6024,-4.4977,0;.8674,-5.508,0;4.99,4.8928,0;4.975,-5.0339,0;3.8261,-4.0704,0;6.3861,-4.5269,0;1.9467,4.637,0;3.2468,2.3851,0;4.0892,-2.589,0;6.6513,-3.0459,0;3.2491,5.3902,0;4.5503,3.1364,0;-.4328,-2.7445,0;2.1675,-2.7445,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;12.9105,-3.255,0;13.0861,-2.2705,0;13.4905,-2.8505,0;4.49,6.8928,0;5.49,6.8928,0;4.99,7.3928,0;5.99,5.3928,0;5.99,6.3928,0;6.49,5.8928,0;-1.4809,-3.5629,0;-1.9834,-4.4275,0;-2.1644,-3.7439,0;2.1053,-5.4992,0;3.1053,-5.4963,0;2.6068,-5.9977,0;-.2486,-5.575,0;.2514,-6.441,0;-.4316,-6.258,0;5.099,-1.4902,0;6.0835,-1.6658,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.5454,1.1901,0;3.3699,.2057,0;7.6479,-1.4369,0;7.8235,-.4524,0;12.1016,-2.0949,0;11.926,-3.0794,0;11.1171,-1.9194,0;10.9416,-2.9039,0;10.1326,-1.7438,0;9.9571,-2.7283,0;5.8545,-.1013,0;4.49,5.8928,0;6.6635,-1.2613,0;8.7383,-2.4429,0;4.4602,-.8004,0;6.5444,.5375,0;
Duplicates	CHEMBL107770_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107770_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107770_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107770_s0_p0.sdf