CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197718 (2540616)

Formula C₄₄H₆₀N₆O₇

MW 784.99

InChIKey ORIFCQKRWMWFOX-XAIUAXLWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 57

Number_Rings 6

Number_Bonds 122

Rotat_Bonds 25

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 13

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 6.53

logP 6.9217

PSA 163.1

MR 218.394

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.37505

PM7_Total_Energy_ev -9397.46581

PM7_Electronic_Energy_ev -130851.54283

PM7_Dipole_Debye 5.55399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev -1.668

PM7_COSMO_Area_square_ang 619.83

PM7_COSMO_Volue_cubic_ang 1014.15

PM7_Electron_Affinity_ev 1.668

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -5.622

PM7_Electronigativity_ev 5.622

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 3.996823975720789

OPENEYE_Name [(~{Z})-(2,5-dimethyl-4-oxo-cyclohexa-2,5-dien-1-ylidene)amino] 4-[[3-[1-[6-[2-[2-[[2-(1-adamantyl)acetyl]amino]ethoxy]ethoxy]hexyl]triazol-4-yl]propanoylamino]methyl]-2-methyl-benzoate

SMILES c1cc(cc(c1C(=O)ON=C2C=C(C(=O)C=C2C)C)C)CNC(=O)CCc3cn(nn3)CCCCCCOCCOCCNC(=O)CC45CC6CC(C4)CC(C6)C5

Canonical_SMILES O=C(NCc1ccc(c(c1)C)C(=O)O/N=C1/C=C(C)C(=O)C=C1C)CCc1nnn(c1)CCCCCCOCCOCCNC(=O)C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C44H60N6O7/c1-30-18-33(8-10-38(30)43(54)57-48-39-19-32(3)40(51)20-31(39)2)28-46-41(52)11-9-37-29-50(49-47-37)13-6-4-5-7-14-55-16-17-56-15-12-45-42(53)27-44-24-34-21-35(25-44)23-36(22-34)26-44/h8,10,18-20,29,34-36H,4-7,9,11-17,21-28H2,1-3H3,(H,45,53)(H,46,52)/f/h45-46H

InChI_3D 1S/C44H60N6O7/c1-30-18-33(8-10-38(30)43(54)57-48-39-19-32(3)40(51)20-31(39)2)28-46-41(52)11-9-37-29-50(49-47-37)13-6-4-5-7-14-55-16-17-56-15-12-45-42(53)27-44-24-34-21-35(25-44)23-36(22-34)26-44/h8,10,18-20,29,34-36H,4-7,9,11-17,21-28H2,1-3H3,(H,45,53)(H,46,52)/b48-39-/t34-,35+,36-,44-

AuxInfo 1/1/N:28,30,29,35,36,37,38,2,32,1,34,40,39,41,42,43,44,3,9,10,18,19,20,21,22,23,33,31,4,7,12,11,6,24,25,26,8,5,13,14,17,16,15,27,50,49,45,47,46,48,51,54,53,52,56,57,55/E:(21,22,23)(24,25,26)(34,35,36)/F:m/E:m/rA:117nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;;;d9;d10;s9s12;s10s11;s5;;;;;;;;;s18s19s21;s18s20s22;s19s20s23;s21s22s23;s7;s11;s12;s6;s8;s16s27;s17s32;;s35;s35;s36;s37;;s38;s40;;s43;s8;d45;w13;s4s39s46;s17s31;s16s40;d14;d15;d16;d17;s15s47;s41s43;s42s44;s1;s2;s3;s4;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s49;s50;/rC:-2.4133,-7.6326,0;-1.828,-6.8218,0;-3.2319,-5.8022,0;;-3.413,-7.5277,0;-2.2322,-5.9071,0;-3.8274,-6.6119,0;.3065,-.9518,0;-6.9802,-8.0329,0;-8.1562,-9.657,0;-7.9802,-7.931,0;-7.1562,-9.759,0;-6.5733,-8.9464,0;-8.5733,-8.7425,0;-3.9983,-8.3385,0;-.0794,14.0895,0;-1.46,-3.3765,0;1.6484,18.4308,0;-.4107,18.4713,0;-.1225,17.8201,0;.6287,16.9786,0;.8613,16.4488,0;-1.0814,16.4663,0;.5942,18.1044,0;.8265,17.5046,0;-1.1034,17.548,0;-.0824,16.0895,0;-4.8219,-6.5075,0;-8.3871,-7.0175,0;-6.7453,-10.6707,0;-1.6433,-5.0989,0;-.2823,-1.76,0;-.0809,15.0895,0;-.8712,-2.5683,0;.8027,3.5908,0;.8012,4.5908,0;.8042,2.5908,0;.7997,5.5908,0;.8058,1.5908,0;.789,12.5908,0;.7981,6.5908,0;.7905,11.5908,0;.7951,8.5908,0;.7935,9.5908,0;1.308,-.9518,0;1.6198,0,0;-5.5784,-9.0479,0;.8073,.5908,0;-1.0545,-4.2906,0;.7874,13.5908,0;-9.5681,-8.641,0;-3.5887,-9.2508,0;-.9446,13.5881,0;-2.4544,-3.2707,0;-4.9931,-8.2371,0;.7966,7.5908,0;.792,10.5908,0;-2.2092,-8.0891,0;-1.3307,-6.874,0;-3.434,-5.3448,0;-.4756,.1543,0;-6.687,-7.628,0;-8.4477,-10.0633,0;1.6692,18.9304,0;2.112,18.2436,0;-.8381,18.7309,0;-.1942,18.922,0;-.4036,18.2336,0;.1791,18.2189,0;1.1034,17.1355,0;.9142,16.5681,0;1.3562,16.5202,0;.9868,15.9648,0;-1.1972,15.9799,0;-1.5785,16.5195,0;.6066,18.6042,0;1.2968,17.3349,0;-1.5793,17.7013,0;-4.8741,-7.0048,0;-4.7697,-6.0103,0;-5.3192,-6.4553,0;-7.9303,-6.814,0;-8.5905,-6.5607,0;-8.8438,-7.2209,0;-7.2012,-10.8761,0;-6.2895,-10.4652,0;-6.5399,-11.1265,0;-2.0475,-4.8044,0;-1.2392,-5.3933,0;-.6865,-1.4656,0;.1218,-2.0545,0;-.5809,15.0887,0;.4191,15.0902,0;-1.2753,-2.2739,0;-.4671,-2.8627,0;1.3027,3.5916,0;.3027,3.59,0;.3012,4.59,0;1.3012,4.5916,0;1.3042,2.5916,0;.3042,2.59,0;.2997,5.59,0;1.2997,5.5916,0;1.3058,1.5916,0;.3058,1.59,0;.289,12.59,0;1.289,12.5916,0;.2981,6.59,0;1.2981,6.5916,0;1.2905,11.5916,0;.2905,11.59,0;1.2951,8.5916,0;.2951,8.59,0;.2935,9.59,0;1.2935,9.5916,0;-.5573,-4.3435,0;1.2201,13.8414,0;

Duplicates CHEMBL5197718

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197718.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197718.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197718.sdf

Formula	C₄₄H₆₀N₆O₇
MW	784.99
InChIKey	ORIFCQKRWMWFOX-XAIUAXLWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	57
Number_Rings	6
Number_Bonds	122
Rotat_Bonds	25
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	13
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	6.53
logP	6.9217
PSA	163.1
MR	218.394
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.37505
PM7_Total_Energy_ev	-9397.46581
PM7_Electronic_Energy_ev	-130851.54283
PM7_Dipole_Debye	5.55399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	-1.668
PM7_COSMO_Area_square_ang	619.83
PM7_COSMO_Volue_cubic_ang	1014.15
PM7_Electron_Affinity_ev	1.668
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-5.622
PM7_Electronigativity_ev	5.622
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	3.996823975720789
OPENEYE_Name	[(~{Z})-(2,5-dimethyl-4-oxo-cyclohexa-2,5-dien-1-ylidene)amino] 4-[[3-[1-[6-[2-[2-[[2-(1-adamantyl)acetyl]amino]ethoxy]ethoxy]hexyl]triazol-4-yl]propanoylamino]methyl]-2-methyl-benzoate
SMILES	c1cc(cc(c1C(=O)ON=C2C=C(C(=O)C=C2C)C)C)CNC(=O)CCc3cn(nn3)CCCCCCOCCOCCNC(=O)CC45CC6CC(C4)CC(C6)C5
Canonical_SMILES	O=C(NCc1ccc(c(c1)C)C(=O)O/N=C1/C=C(C)C(=O)C=C1C)CCc1nnn(c1)CCCCCCOCCOCCNC(=O)C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C44H60N6O7/c1-30-18-33(8-10-38(30)43(54)57-48-39-19-32(3)40(51)20-31(39)2)28-46-41(52)11-9-37-29-50(49-47-37)13-6-4-5-7-14-55-16-17-56-15-12-45-42(53)27-44-24-34-21-35(25-44)23-36(22-34)26-44/h8,10,18-20,29,34-36H,4-7,9,11-17,21-28H2,1-3H3,(H,45,53)(H,46,52)/f/h45-46H
InChI_3D	1S/C44H60N6O7/c1-30-18-33(8-10-38(30)43(54)57-48-39-19-32(3)40(51)20-31(39)2)28-46-41(52)11-9-37-29-50(49-47-37)13-6-4-5-7-14-55-16-17-56-15-12-45-42(53)27-44-24-34-21-35(25-44)23-36(22-34)26-44/h8,10,18-20,29,34-36H,4-7,9,11-17,21-28H2,1-3H3,(H,45,53)(H,46,52)/b48-39-/t34-,35+,36-,44-
AuxInfo	1/1/N:28,30,29,35,36,37,38,2,32,1,34,40,39,41,42,43,44,3,9,10,18,19,20,21,22,23,33,31,4,7,12,11,6,24,25,26,8,5,13,14,17,16,15,27,50,49,45,47,46,48,51,54,53,52,56,57,55/E:(21,22,23)(24,25,26)(34,35,36)/F:m/E:m/rA:117nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;;;d9;d10;s9s12;s10s11;s5;;;;;;;;;s18s19s21;s18s20s22;s19s20s23;s21s22s23;s7;s11;s12;s6;s8;s16s27;s17s32;;s35;s35;s36;s37;;s38;s40;;s43;s8;d45;w13;s4s39s46;s17s31;s16s40;d14;d15;d16;d17;s15s47;s41s43;s42s44;s1;s2;s3;s4;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s49;s50;/rC:-2.4133,-7.6326,0;-1.828,-6.8218,0;-3.2319,-5.8022,0;;-3.413,-7.5277,0;-2.2322,-5.9071,0;-3.8274,-6.6119,0;.3065,-.9518,0;-6.9802,-8.0329,0;-8.1562,-9.657,0;-7.9802,-7.931,0;-7.1562,-9.759,0;-6.5733,-8.9464,0;-8.5733,-8.7425,0;-3.9983,-8.3385,0;-.0794,14.0895,0;-1.46,-3.3765,0;1.6484,18.4308,0;-.4107,18.4713,0;-.1225,17.8201,0;.6287,16.9786,0;.8613,16.4488,0;-1.0814,16.4663,0;.5942,18.1044,0;.8265,17.5046,0;-1.1034,17.548,0;-.0824,16.0895,0;-4.8219,-6.5075,0;-8.3871,-7.0175,0;-6.7453,-10.6707,0;-1.6433,-5.0989,0;-.2823,-1.76,0;-.0809,15.0895,0;-.8712,-2.5683,0;.8027,3.5908,0;.8012,4.5908,0;.8042,2.5908,0;.7997,5.5908,0;.8058,1.5908,0;.789,12.5908,0;.7981,6.5908,0;.7905,11.5908,0;.7951,8.5908,0;.7935,9.5908,0;1.308,-.9518,0;1.6198,0,0;-5.5784,-9.0479,0;.8073,.5908,0;-1.0545,-4.2906,0;.7874,13.5908,0;-9.5681,-8.641,0;-3.5887,-9.2508,0;-.9446,13.5881,0;-2.4544,-3.2707,0;-4.9931,-8.2371,0;.7966,7.5908,0;.792,10.5908,0;-2.2092,-8.0891,0;-1.3307,-6.874,0;-3.434,-5.3448,0;-.4756,.1543,0;-6.687,-7.628,0;-8.4477,-10.0633,0;1.6692,18.9304,0;2.112,18.2436,0;-.8381,18.7309,0;-.1942,18.922,0;-.4036,18.2336,0;.1791,18.2189,0;1.1034,17.1355,0;.9142,16.5681,0;1.3562,16.5202,0;.9868,15.9648,0;-1.1972,15.9799,0;-1.5785,16.5195,0;.6066,18.6042,0;1.2968,17.3349,0;-1.5793,17.7013,0;-4.8741,-7.0048,0;-4.7697,-6.0103,0;-5.3192,-6.4553,0;-7.9303,-6.814,0;-8.5905,-6.5607,0;-8.8438,-7.2209,0;-7.2012,-10.8761,0;-6.2895,-10.4652,0;-6.5399,-11.1265,0;-2.0475,-4.8044,0;-1.2392,-5.3933,0;-.6865,-1.4656,0;.1218,-2.0545,0;-.5809,15.0887,0;.4191,15.0902,0;-1.2753,-2.2739,0;-.4671,-2.8627,0;1.3027,3.5916,0;.3027,3.59,0;.3012,4.59,0;1.3012,4.5916,0;1.3042,2.5916,0;.3042,2.59,0;.2997,5.59,0;1.2997,5.5916,0;1.3058,1.5916,0;.3058,1.59,0;.289,12.59,0;1.289,12.5916,0;.2981,6.59,0;1.2981,6.5916,0;1.2905,11.5916,0;.2905,11.59,0;1.2951,8.5916,0;.2951,8.59,0;.2935,9.59,0;1.2935,9.5916,0;-.5573,-4.3435,0;1.2201,13.8414,0;
Duplicates	CHEMBL5197718
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197718.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197718.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197718.sdf