CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193613 (2536119)

Formula C₂₆H₂₂N₈O₂

MW 478.51

InChIKey CUTZWKOLYDJJHJ-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.627

PSA 119.62

MR 134.665

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.05783

PM7_Total_Energy_ev -5567.2476

PM7_Electronic_Energy_ev -46722.25976

PM7_Dipole_Debye 0.77714

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.654

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 497.43

PM7_COSMO_Volue_cubic_ang 557.21

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 8.654

PM7_Energy_Gap_ev 8.063

PM7_Global_Hardness_ev 4.0315

PM7_Global_Softness_ev 0.24804663276696018

PM7_Chemical_Potential_ev -4.6225

PM7_Electronigativity_ev 4.6225

PM7_Back_Donation_Energy_ev -1.007875

PM7_Electrophilicity_ev 2.650068987969738

OPENEYE_Name 2-(4-phenyltriazol-1-yl)-~{N}-[4-[[2-(4-phenyltriazol-1-yl)acetyl]amino]phenyl]acetamide

SMILES c1ccc(cc1)c2cn(nn2)CC(=O)Nc3ccc(cc3)NC(=O)Cn4cc(nn4)c5ccccc5

Canonical_SMILES O=C(Cn1nnc(c1)c1ccccc1)Nc1ccc(cc1)NC(=O)Cn1nnc(c1)c1ccccc1

InChI 1/C26H22N8O2/c35-25(17-33-15-23(29-31-33)19-7-3-1-4-8-19)27-21-11-13-22(14-12-21)28-26(36)18-34-16-24(30-32-34)20-9-5-2-6-10-20/h1-16H,17-18H2,(H,27,35)(H,28,36)/f/h27-28H

InChI_3D 1S/C26H22N8O2/c35-25(17-33-15-23(29-31-33)19-7-3-1-4-8-19)27-21-11-13-22(14-12-21)28-26(36)18-34-16-24(30-32-34)20-9-5-2-6-10-20/h1-16H,17-18H2,(H,27,35)(H,28,36)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,25,26,17,18,19,20,21,22,23,24,33,34,27,28,29,30,31,32,35,36/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/gE:(1,2)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;;d7s8;d9s10;s11d12;s13d14;d15s17;d16s18;;;s23;s24;s21;s22;d27;d28;s15s25s29;s16s26s30;s19s23;s20s24;d23;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;s33;s34;/rC:-1.4662,-3.3849,0;1.3349,13.5743,0;-1.8744,-2.472,0;-.4721,-3.4937,0;1.7431,12.6614,0;.3408,13.683,0;-1.2825,-1.6596,0;.1198,-2.6812,0;1.1512,11.8489,0;-.2511,12.8706,0;-.9323,4.5856,0;.8027,4.5883,0;-.9339,5.5908,0;.8011,5.5935,0;;-.1312,10.1893,0;-.2823,-1.76,0;.1511,11.9494,0;-.0641,4.0895,0;-.0671,6.0999,0;.3065,-.9518,0;-.4377,11.1411,0;.8042,2.5908,0;-.9355,7.5985,0;.8058,1.5908,0;-.937,8.5985,0;1.308,-.9518,0;-1.4392,11.1411,0;1.6198,0,0;-1.751,10.1893,0;.8073,.5908,0;-.9385,9.5985,0;-.0625,3.0895,0;-.0687,7.0999,0;1.6695,3.0921,0;-1.8007,7.0972,0;-1.7606,-3.7891,0;1.6294,13.9784,0;-2.3716,-2.4198,0;-.27,-3.951,0;2.2404,12.6092,0;.1387,14.1403,0;-1.4866,-1.2031,0;.6169,-2.7356,0;1.3554,11.3925,0;-.7481,12.9249,0;-1.3646,4.3344,0;1.2357,4.3383,0;-1.368,5.8389,0;1.2345,5.8429,0;-.4756,.1543,0;.3444,10.035,0;1.3058,1.5916,0;.3058,1.59,0;-1.437,8.5978,0;-.437,8.5993,0;-.4952,2.8388,0;.364,7.3505,0;

Duplicates CHEMBL5193613

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193613.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193613.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193613.sdf

Formula	C₂₆H₂₂N₈O₂
MW	478.51
InChIKey	CUTZWKOLYDJJHJ-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.627
PSA	119.62
MR	134.665
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.05783
PM7_Total_Energy_ev	-5567.2476
PM7_Electronic_Energy_ev	-46722.25976
PM7_Dipole_Debye	0.77714
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.654
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	497.43
PM7_COSMO_Volue_cubic_ang	557.21
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	8.654
PM7_Energy_Gap_ev	8.063
PM7_Global_Hardness_ev	4.0315
PM7_Global_Softness_ev	0.24804663276696018
PM7_Chemical_Potential_ev	-4.6225
PM7_Electronigativity_ev	4.6225
PM7_Back_Donation_Energy_ev	-1.007875
PM7_Electrophilicity_ev	2.650068987969738
OPENEYE_Name	2-(4-phenyltriazol-1-yl)-~{N}-[4-[[2-(4-phenyltriazol-1-yl)acetyl]amino]phenyl]acetamide
SMILES	c1ccc(cc1)c2cn(nn2)CC(=O)Nc3ccc(cc3)NC(=O)Cn4cc(nn4)c5ccccc5
Canonical_SMILES	O=C(Cn1nnc(c1)c1ccccc1)Nc1ccc(cc1)NC(=O)Cn1nnc(c1)c1ccccc1
InChI	1/C26H22N8O2/c35-25(17-33-15-23(29-31-33)19-7-3-1-4-8-19)27-21-11-13-22(14-12-21)28-26(36)18-34-16-24(30-32-34)20-9-5-2-6-10-20/h1-16H,17-18H2,(H,27,35)(H,28,36)/f/h27-28H
InChI_3D	1S/C26H22N8O2/c35-25(17-33-15-23(29-31-33)19-7-3-1-4-8-19)27-21-11-13-22(14-12-21)28-26(36)18-34-16-24(30-32-34)20-9-5-2-6-10-20/h1-16H,17-18H2,(H,27,35)(H,28,36)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,25,26,17,18,19,20,21,22,23,24,33,34,27,28,29,30,31,32,35,36/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/gE:(1,2)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;;d7s8;d9s10;s11d12;s13d14;d15s17;d16s18;;;s23;s24;s21;s22;d27;d28;s15s25s29;s16s26s30;s19s23;s20s24;d23;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;s33;s34;/rC:-1.4662,-3.3849,0;1.3349,13.5743,0;-1.8744,-2.472,0;-.4721,-3.4937,0;1.7431,12.6614,0;.3408,13.683,0;-1.2825,-1.6596,0;.1198,-2.6812,0;1.1512,11.8489,0;-.2511,12.8706,0;-.9323,4.5856,0;.8027,4.5883,0;-.9339,5.5908,0;.8011,5.5935,0;;-.1312,10.1893,0;-.2823,-1.76,0;.1511,11.9494,0;-.0641,4.0895,0;-.0671,6.0999,0;.3065,-.9518,0;-.4377,11.1411,0;.8042,2.5908,0;-.9355,7.5985,0;.8058,1.5908,0;-.937,8.5985,0;1.308,-.9518,0;-1.4392,11.1411,0;1.6198,0,0;-1.751,10.1893,0;.8073,.5908,0;-.9385,9.5985,0;-.0625,3.0895,0;-.0687,7.0999,0;1.6695,3.0921,0;-1.8007,7.0972,0;-1.7606,-3.7891,0;1.6294,13.9784,0;-2.3716,-2.4198,0;-.27,-3.951,0;2.2404,12.6092,0;.1387,14.1403,0;-1.4866,-1.2031,0;.6169,-2.7356,0;1.3554,11.3925,0;-.7481,12.9249,0;-1.3646,4.3344,0;1.2357,4.3383,0;-1.368,5.8389,0;1.2345,5.8429,0;-.4756,.1543,0;.3444,10.035,0;1.3058,1.5916,0;.3058,1.59,0;-1.437,8.5978,0;-.437,8.5993,0;-.4952,2.8388,0;.364,7.3505,0;
Duplicates	CHEMBL5193613
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193613.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193613.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193613.sdf