CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106530_p7 (6895)

Formula C₄₀H₅₆N₅O₄

MW 670.91

InChIKey UNEUHPAMWQZDRU-UBXPOIFBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 105

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 109

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.19

logP 6.7263

PSA 124.86

MR 201.853

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.25113

PM7_Total_Energy_ev -7777.87285

PM7_Electronic_Energy_ev -102035.58478

PM7_Dipole_Debye 9.79591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.773

PM7_LUMO_Energy_ev -2.833

PM7_COSMO_Area_square_ang 613.21

PM7_COSMO_Volue_cubic_ang 871.45

PM7_Electron_Affinity_ev 2.833

PM7_Ionization_Energy_ev 10.773

PM7_Energy_Gap_ev 7.94

PM7_Global_Hardness_ev 3.97

PM7_Global_Softness_ev 0.2518891687657431

PM7_Chemical_Potential_ev -6.803

PM7_Electronigativity_ev 6.803

PM7_Back_Donation_Energy_ev -0.9925

PM7_Electrophilicity_ev 5.828817254408061

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-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinolin-2-ium-3-carboxamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)Nc2ccc3ccccc3n2)C(C)C)CC(C[NH+]4CC5CCCCC5CC4C(=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)C[N@@H+]1C[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)/p+1/fC40H56N5O4/h42-45H/q+1

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)/p+1/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:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;/rC:1.1985,7.992,0;;2.0657,8.4899,0;1.1902,6.992,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;2.9336,7.9826,0;2.0581,6.4847,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;2.9341,6.9775,0;1.7414,1.0089,0;3.4848,1.0014,0;9.7628,5.1423,0;4.1562,5.1049,0;5.0103,2.8683,0;9.1441,-.0342,0;8.1504,.1406,0;9.7867,.7368,0;7.7994,1.0864,0;10.093,2.4427,0;8.1072,2.8008,0;9.7544,3.3923,0;9.4451,1.6766,0;8.4522,1.8556,0;2.779,3.0142,0;2.4203,4.3821,0;10.6408,7.6381,0;11.636,6.6333,0;9.6361,6.6429,0;3.7975,6.4729,0;5.5242,5.4637,0;7.2509,4.4544,0;4.6608,5.9683,0;4.147,3.3729,0;3.2836,3.8775,0;6.3875,4.9591,0;10.636,6.6381,0;2.6125,1.5125,0;8.7617,3.5714,0;5.005,1.8683,0;10.6312,5.6381,0;4.6516,4.2362,0;8.8992,5.6465,0;3.1562,5.1103,0;5.879,3.3637,0;6.8921,5.8224,0;.7668,8.2443,0;-.4326,-.2506,0;2.0677,8.9899,0;.7555,6.7449,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;3.3672,8.2316,0;2.0539,5.9848,0;.8707,2.0185,0;3.9121,-.2597,0;9.5777,-.2832,0;8.9737,-.5043,0;8.1516,-.3594,0;7.6584,.0517,0;10.2195,.9871,0;10.1089,.3544,0;7.367,.8354,0;7.4787,1.47,0;10.5274,2.6902,0;10.4125,2.0581,0;7.6738,2.5514,0;7.7872,3.1851,0;10.2473,3.4763,0;9.1229,1.2943,0;8.7742,2.2382,0;2.3473,3.2665,0;3.2107,2.7619,0;2.5267,2.5825,0;2.168,3.9505,0;2.6726,4.8138,0;1.9886,4.6344,0;10.1409,7.6405,0;11.1408,7.6357,0;10.6433,8.1381,0;11.6384,7.1333,0;11.6336,6.1333,0;12.136,6.6309,0;9.6337,6.1429,0;9.6385,7.1429,0;9.1361,6.6453,0;4.0498,6.9046,0;3.5452,6.0412,0;5.2719,5.032,0;5.7765,5.8953,0;7.5032,4.8861,0;6.9986,4.0228,0;4.9131,6.3999,0;3.8947,2.9412,0;3.5359,4.3092,0;6.1352,4.5274,0;5.4367,1.616,0;11.063,5.3861,0;5.1516,4.2336,0;6.6444,6.2567,0;8.9349,4.0404,0;

Duplicates CHEMBL106530_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106530_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106530_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106530_p7.sdf

Formula	C₄₀H₅₆N₅O₄
MW	670.91
InChIKey	UNEUHPAMWQZDRU-UBXPOIFBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	105
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	109
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.19
logP	6.7263
PSA	124.86
MR	201.853
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.25113
PM7_Total_Energy_ev	-7777.87285
PM7_Electronic_Energy_ev	-102035.58478
PM7_Dipole_Debye	9.79591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.773
PM7_LUMO_Energy_ev	-2.833
PM7_COSMO_Area_square_ang	613.21
PM7_COSMO_Volue_cubic_ang	871.45
PM7_Electron_Affinity_ev	2.833
PM7_Ionization_Energy_ev	10.773
PM7_Energy_Gap_ev	7.94
PM7_Global_Hardness_ev	3.97
PM7_Global_Softness_ev	0.2518891687657431
PM7_Chemical_Potential_ev	-6.803
PM7_Electronigativity_ev	6.803
PM7_Back_Donation_Energy_ev	-0.9925
PM7_Electrophilicity_ev	5.828817254408061
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-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinolin-2-ium-3-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)Nc2ccc3ccccc3n2)C(C)C)CC(C[NH+]4CC5CCCCC5CC4C(=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)C[N@@H+]1C[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)/p+1/fC40H56N5O4/h42-45H/q+1
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)/p+1/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:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;/rC:1.1985,7.992,0;;2.0657,8.4899,0;1.1902,6.992,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;2.9336,7.9826,0;2.0581,6.4847,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;2.9341,6.9775,0;1.7414,1.0089,0;3.4848,1.0014,0;9.7628,5.1423,0;4.1562,5.1049,0;5.0103,2.8683,0;9.1441,-.0342,0;8.1504,.1406,0;9.7867,.7368,0;7.7994,1.0864,0;10.093,2.4427,0;8.1072,2.8008,0;9.7544,3.3923,0;9.4451,1.6766,0;8.4522,1.8556,0;2.779,3.0142,0;2.4203,4.3821,0;10.6408,7.6381,0;11.636,6.6333,0;9.6361,6.6429,0;3.7975,6.4729,0;5.5242,5.4637,0;7.2509,4.4544,0;4.6608,5.9683,0;4.147,3.3729,0;3.2836,3.8775,0;6.3875,4.9591,0;10.636,6.6381,0;2.6125,1.5125,0;8.7617,3.5714,0;5.005,1.8683,0;10.6312,5.6381,0;4.6516,4.2362,0;8.8992,5.6465,0;3.1562,5.1103,0;5.879,3.3637,0;6.8921,5.8224,0;.7668,8.2443,0;-.4326,-.2506,0;2.0677,8.9899,0;.7555,6.7449,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;3.3672,8.2316,0;2.0539,5.9848,0;.8707,2.0185,0;3.9121,-.2597,0;9.5777,-.2832,0;8.9737,-.5043,0;8.1516,-.3594,0;7.6584,.0517,0;10.2195,.9871,0;10.1089,.3544,0;7.367,.8354,0;7.4787,1.47,0;10.5274,2.6902,0;10.4125,2.0581,0;7.6738,2.5514,0;7.7872,3.1851,0;10.2473,3.4763,0;9.1229,1.2943,0;8.7742,2.2382,0;2.3473,3.2665,0;3.2107,2.7619,0;2.5267,2.5825,0;2.168,3.9505,0;2.6726,4.8138,0;1.9886,4.6344,0;10.1409,7.6405,0;11.1408,7.6357,0;10.6433,8.1381,0;11.6384,7.1333,0;11.6336,6.1333,0;12.136,6.6309,0;9.6337,6.1429,0;9.6385,7.1429,0;9.1361,6.6453,0;4.0498,6.9046,0;3.5452,6.0412,0;5.2719,5.032,0;5.7765,5.8953,0;7.5032,4.8861,0;6.9986,4.0228,0;4.9131,6.3999,0;3.8947,2.9412,0;3.5359,4.3092,0;6.1352,4.5274,0;5.4367,1.616,0;11.063,5.3861,0;5.1516,4.2336,0;6.6444,6.2567,0;8.9349,4.0404,0;
Duplicates	CHEMBL106530_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106530_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106530_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106530_p7.sdf