CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106530_p0 (6894)

Formula C₄₀H₅₅N₅O₄

MW 669.91

InChIKey UNEUHPAMWQZDRU-JVIHBZFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 108

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.19

logP 6.5121

PSA 123.66

MR 200.89

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.17504

PM7_Total_Energy_ev -7769.61344

PM7_Electronic_Energy_ev -93646.38936

PM7_Dipole_Debye 4.7575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.707

PM7_LUMO_Energy_ev -1.167

PM7_COSMO_Area_square_ang 658.15

PM7_COSMO_Volue_cubic_ang 878.07

PM7_Electron_Affinity_ev 1.167

PM7_Ionization_Energy_ev 8.707

PM7_Energy_Gap_ev 7.54

PM7_Global_Hardness_ev 3.77

PM7_Global_Softness_ev 0.26525198938992045

PM7_Chemical_Potential_ev -4.937

PM7_Electronigativity_ev 4.937

PM7_Back_Donation_Energy_ev -0.9425

PM7_Electrophilicity_ev 3.2326218832891245

OPENEYE_Name (2~{S},3~{S},4~{a}~{S},8~{a}~{S})-2-[(2~{S},4~{R})-4-benzyl-2-hydroxy-5-[[(1~{S})-2-methyl-1-(2-quinolylcarbamoyl)propyl]amino]-5-oxo-pentyl]-~{N}-~{tert}-butyl-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinoline-3-carboxamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)Nc2ccc3ccccc3n2)C(C)C)CC(CN4CC5CCCCC5CC4C(=O)NC(C)(C)C)O

Canonical_SMILES O[C@@H](C[C@H](C(=O)N[C@H](C(=O)Nc1ccc2c(n1)cccc2)C(C)C)Cc1ccccc1)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C

InChI 1/C40H55N5O4/c1-26(2)36(39(49)42-35-20-19-28-15-11-12-18-33(28)41-35)43-37(47)31(21-27-13-7-6-8-14-27)22-32(46)25-45-24-30-17-10-9-16-29(30)23-34(45)38(48)44-40(3,4)5/h6-8,11-15,18-20,26,29-32,34,36,46H,9-10,16-17,21-25H2,1-5H3,(H,43,47)(H,44,48)(H,41,42,49)/f/h42-44H

InChI_3D 1S/C40H55N5O4/c1-26(2)36(39(49)42-35-20-19-28-15-11-12-18-33(28)41-35)43-37(47)31(21-27-13-7-6-8-14-27)22-32(46)25-45-24-30-17-10-9-16-29(30)23-34(45)38(48)44-40(3,4)5/h6-8,11-15,18-20,26,29-32,34,36,46H,9-10,16-17,21-25H2,1-5H3,(H,43,47)(H,44,48)(H,41,42,49)/t29-,30+,31+,32-,34-,36-/m0/s1

AuxInfo 1/1/N:28,29,30,31,32,1,3,4,19,20,2,5,8,9,6,21,22,10,7,11,33,34,23,24,35,38,13,12,26,27,36,39,14,25,15,37,17,16,18,40,41,43,45,44,42,49,47,46,48/E:(1,2)(3,4,5)(7,8)(13,14)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;d6s7;d8s9;d10s12;s11;;;;;s19;s19;s20;;;s16s23;s21s23;s22s24s26;;;;;;s13;;;s17s33s34;s18;s28s29s37;s34s35;s30s31s32;s14d15;s24s25s35;s15s18;s16s40;s17s37;d16;d17;d18;s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s43;s44;s45;s49;/rC:.5053,7.506,0;;1.5053,7.5036,0;-.0019,6.6441,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;2.0033,6.6304,0;.4961,5.7709,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.5012,5.7596,0;1.7414,1.0089,0;3.4848,1.0014,0;5.6423,7.8016,0;3.7321,3.8661,0;4.3588,2.4968,0;10.8478,8.0893,0;10.8478,7.0804,0;9.9771,8.5886,0;9.9771,6.5708,0;8.2439,8.5946,0;8.2353,6.5768,0;7.3673,8.0966,0;9.1107,8.0893,0;9.1064,7.0804,0;6.5915,2.6188,0;6.9649,3.9829,0;5.6972,10.4468,0;6.2883,9.162,0;4.4125,9.8557,0;2.3681,4.2395,0;4.1054,5.2302,0;5.8428,6.2209,0;3.2368,4.7348,0;5.2275,2.9921,0;6.0962,3.4875,0;4.9741,5.7256,0;5.3504,9.5088,0;2.6125,1.5125,0;7.363,7.0879,0;4.3535,1.4968,0;5.0035,8.5709,0;4.7321,3.8608,0;5.2955,6.8637,0;3.2275,3.0028,0;3.4955,3.0014,0;4.4787,6.5943,0;.2576,7.9404,0;-.4326,-.2506,0;1.757,7.9356,0;-.5018,6.6475,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;2.5033,6.6292,0;.2425,5.34,0;.8707,2.0185,0;3.9121,-.2597,0;11.0179,8.5594,0;11.3403,8.0029,0;11.34,7.1682,0;11.0207,6.6112,0;9.6555,8.9714,0;10.2978,8.9721,0;10.2992,6.1884,0;9.6549,6.1884,0;7.9248,8.9795,0;8.5672,8.9759,0;8.556,6.1932,0;7.9123,6.195,0;7.1991,8.5674,0;9.5431,7.8382,0;8.6738,7.3312,0;6.1572,2.3711,0;7.0259,2.8665,0;6.8392,2.1845,0;7.2125,3.5485,0;6.7172,4.4172,0;7.3992,4.2306,0;5.2283,10.6202,0;6.1662,10.2733,0;5.8707,10.9157,0;6.4617,9.6309,0;6.1149,8.693,0;6.7572,8.9885,0;4.239,9.3867,0;4.5859,10.3247,0;3.9435,10.0291,0;2.6158,3.8051,0;1.9337,3.9918,0;3.8578,5.6645,0;4.3531,4.7959,0;5.5951,6.6553,0;6.0905,5.7866,0;2.9891,5.1692,0;5.4752,2.5578,0;5.8485,3.9218,0;5.2218,5.2912,0;4.7852,1.2445,0;4.5107,8.4866,0;4.9844,4.2925,0;3.9788,6.5969,0;

Duplicates CHEMBL106530_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106530_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106530_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106530_p0.sdf

Formula	C₄₀H₅₅N₅O₄
MW	669.91
InChIKey	UNEUHPAMWQZDRU-JVIHBZFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	108
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.19
logP	6.5121
PSA	123.66
MR	200.89
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.17504
PM7_Total_Energy_ev	-7769.61344
PM7_Electronic_Energy_ev	-93646.38936
PM7_Dipole_Debye	4.7575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.707
PM7_LUMO_Energy_ev	-1.167
PM7_COSMO_Area_square_ang	658.15
PM7_COSMO_Volue_cubic_ang	878.07
PM7_Electron_Affinity_ev	1.167
PM7_Ionization_Energy_ev	8.707
PM7_Energy_Gap_ev	7.54
PM7_Global_Hardness_ev	3.77
PM7_Global_Softness_ev	0.26525198938992045
PM7_Chemical_Potential_ev	-4.937
PM7_Electronigativity_ev	4.937
PM7_Back_Donation_Energy_ev	-0.9425
PM7_Electrophilicity_ev	3.2326218832891245
OPENEYE_Name	(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-2-[(2~{S},4~{R})-4-benzyl-2-hydroxy-5-[[(1~{S})-2-methyl-1-(2-quinolylcarbamoyl)propyl]amino]-5-oxo-pentyl]-~{N}-~{tert}-butyl-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinoline-3-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)Nc2ccc3ccccc3n2)C(C)C)CC(CN4CC5CCCCC5CC4C(=O)NC(C)(C)C)O
Canonical_SMILES	O[C@@H](C[C@H](C(=O)N[C@H](C(=O)Nc1ccc2c(n1)cccc2)C(C)C)Cc1ccccc1)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChI	1/C40H55N5O4/c1-26(2)36(39(49)42-35-20-19-28-15-11-12-18-33(28)41-35)43-37(47)31(21-27-13-7-6-8-14-27)22-32(46)25-45-24-30-17-10-9-16-29(30)23-34(45)38(48)44-40(3,4)5/h6-8,11-15,18-20,26,29-32,34,36,46H,9-10,16-17,21-25H2,1-5H3,(H,43,47)(H,44,48)(H,41,42,49)/f/h42-44H
InChI_3D	1S/C40H55N5O4/c1-26(2)36(39(49)42-35-20-19-28-15-11-12-18-33(28)41-35)43-37(47)31(21-27-13-7-6-8-14-27)22-32(46)25-45-24-30-17-10-9-16-29(30)23-34(45)38(48)44-40(3,4)5/h6-8,11-15,18-20,26,29-32,34,36,46H,9-10,16-17,21-25H2,1-5H3,(H,43,47)(H,44,48)(H,41,42,49)/t29-,30+,31+,32-,34-,36-/m0/s1
AuxInfo	1/1/N:28,29,30,31,32,1,3,4,19,20,2,5,8,9,6,21,22,10,7,11,33,34,23,24,35,38,13,12,26,27,36,39,14,25,15,37,17,16,18,40,41,43,45,44,42,49,47,46,48/E:(1,2)(3,4,5)(7,8)(13,14)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;d6s7;d8s9;d10s12;s11;;;;;s19;s19;s20;;;s16s23;s21s23;s22s24s26;;;;;;s13;;;s17s33s34;s18;s28s29s37;s34s35;s30s31s32;s14d15;s24s25s35;s15s18;s16s40;s17s37;d16;d17;d18;s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s43;s44;s45;s49;/rC:.5053,7.506,0;;1.5053,7.5036,0;-.0019,6.6441,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;2.0033,6.6304,0;.4961,5.7709,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.5012,5.7596,0;1.7414,1.0089,0;3.4848,1.0014,0;5.6423,7.8016,0;3.7321,3.8661,0;4.3588,2.4968,0;10.8478,8.0893,0;10.8478,7.0804,0;9.9771,8.5886,0;9.9771,6.5708,0;8.2439,8.5946,0;8.2353,6.5768,0;7.3673,8.0966,0;9.1107,8.0893,0;9.1064,7.0804,0;6.5915,2.6188,0;6.9649,3.9829,0;5.6972,10.4468,0;6.2883,9.162,0;4.4125,9.8557,0;2.3681,4.2395,0;4.1054,5.2302,0;5.8428,6.2209,0;3.2368,4.7348,0;5.2275,2.9921,0;6.0962,3.4875,0;4.9741,5.7256,0;5.3504,9.5088,0;2.6125,1.5125,0;7.363,7.0879,0;4.3535,1.4968,0;5.0035,8.5709,0;4.7321,3.8608,0;5.2955,6.8637,0;3.2275,3.0028,0;3.4955,3.0014,0;4.4787,6.5943,0;.2576,7.9404,0;-.4326,-.2506,0;1.757,7.9356,0;-.5018,6.6475,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;2.5033,6.6292,0;.2425,5.34,0;.8707,2.0185,0;3.9121,-.2597,0;11.0179,8.5594,0;11.3403,8.0029,0;11.34,7.1682,0;11.0207,6.6112,0;9.6555,8.9714,0;10.2978,8.9721,0;10.2992,6.1884,0;9.6549,6.1884,0;7.9248,8.9795,0;8.5672,8.9759,0;8.556,6.1932,0;7.9123,6.195,0;7.1991,8.5674,0;9.5431,7.8382,0;8.6738,7.3312,0;6.1572,2.3711,0;7.0259,2.8665,0;6.8392,2.1845,0;7.2125,3.5485,0;6.7172,4.4172,0;7.3992,4.2306,0;5.2283,10.6202,0;6.1662,10.2733,0;5.8707,10.9157,0;6.4617,9.6309,0;6.1149,8.693,0;6.7572,8.9885,0;4.239,9.3867,0;4.5859,10.3247,0;3.9435,10.0291,0;2.6158,3.8051,0;1.9337,3.9918,0;3.8578,5.6645,0;4.3531,4.7959,0;5.5951,6.6553,0;6.0905,5.7866,0;2.9891,5.1692,0;5.4752,2.5578,0;5.8485,3.9218,0;5.2218,5.2912,0;4.7852,1.2445,0;4.5107,8.4866,0;4.9844,4.2925,0;3.9788,6.5969,0;
Duplicates	CHEMBL106530_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106530_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106530_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106530_p0.sdf