CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188912 (2530923)

Formula C₂₈H₃₈N₈O₂

MW 518.66

InChIKey FWBAYRQVCWSFFX-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 12

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 1

XLogP3 0

XLogP 4.58

logP 4.5386

PSA 119.62

MR 147.181

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.35157

PM7_Total_Energy_ev -6031.25816

PM7_Electronic_Energy_ev -58396.12428

PM7_Dipole_Debye 1.93472

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.61

PM7_LUMO_Energy_ev -0.49

PM7_COSMO_Area_square_ang 552.8

PM7_COSMO_Volue_cubic_ang 652.07

PM7_Electron_Affinity_ev 0.49

PM7_Ionization_Energy_ev 8.61

PM7_Energy_Gap_ev 8.12

PM7_Global_Hardness_ev 4.06

PM7_Global_Softness_ev 0.24630541871921183

PM7_Chemical_Potential_ev -4.55

PM7_Electronigativity_ev 4.55

PM7_Back_Donation_Energy_ev -1.015

PM7_Electrophilicity_ev 2.5495689655172415

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

SMILES c1cc(ccc1NC(=O)Cn2cc(nn2)CC3CCCCC3)NC(=O)Cn4cc(nn4)CC5CCCCC5

Canonical_SMILES O=C(Cn1nnc(c1)CC1CCCCC1)Nc1ccc(cc1)NC(=O)Cn1nnc(c1)CC1CCCCC1

InChI 1/C28H38N8O2/c37-27(19-35-17-25(31-33-35)15-21-7-3-1-4-8-21)29-23-11-13-24(14-12-23)30-28(38)20-36-18-26(32-34-36)16-22-9-5-2-6-10-22/h11-14,17-18,21-22H,1-10,15-16,19-20H2,(H,29,37)(H,30,38)/f/h29-30H

InChI_3D 1S/C28H38N8O2/c37-27(19-35-17-25(31-33-35)15-21-7-3-1-4-8-21)29-23-11-13-24(14-12-23)30-28(38)20-36-18-26(32-34-36)16-22-9-5-2-6-10-22/h11-14,17-18,21-22H,1-10,15-16,19-20H2,(H,29,37)(H,30,38)

AuxInfo 1/1/N:13,14,15,16,17,18,19,20,21,22,1,3,2,4,25,26,5,6,27,28,23,24,7,8,9,10,11,12,35,36,29,30,31,32,33,34,37,38/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)(37,38)/gE:(1,2)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1d3;s2d4;d5;d6;;;;;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s9s23;s10s24;s11;s12;s9;s10;d29;d30;s5s27s31;s6s28s32;s7s11;s8s12;d11;d12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s35;s36;/rC:-.9323,4.5856,0;-.9339,5.5908,0;.8027,4.5883,0;.8011,5.5935,0;;-.1312,10.1893,0;-.0641,4.0895,0;-.0671,6.0999,0;.3065,-.9518,0;-.4377,11.1411,0;.8042,2.5908,0;-.9355,7.5985,0;-3.2651,-3.6544,0;3.1339,13.8438,0;-2.9891,-2.6932,0;-2.5749,-4.3781,0;2.8579,12.8826,0;2.4437,14.5674,0;-2.013,-2.4533,0;-1.5987,-4.1381,0;1.8817,12.6426,0;1.4675,14.3274,0;-1.3128,-3.1745,0;1.1816,13.3638,0;-.2823,-1.76,0;.1511,11.9494,0;.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;-1.3646,4.3344,0;-1.368,5.8389,0;1.2357,4.3383,0;1.2345,5.8429,0;-.4756,.1543,0;.3444,10.035,0;-3.5607,-4.0577,0;-3.714,-3.4342,0;3.4295,14.247,0;3.5828,13.6236,0;-3.4863,-2.6403,0;-3.0228,-2.1944,0;-2.3734,-4.8357,0;-2.9908,-4.6555,0;3.3551,12.8297,0;2.8916,12.3837,0;2.2422,15.0251,0;2.8596,14.8449,0;-2.2157,-1.9962,0;-1.5986,-2.1734,0;-1.1019,-4.1939,0;-1.5665,-4.6371,0;2.0845,12.1856,0;1.4674,12.3627,0;.9706,14.3833,0;1.4353,14.8264,0;-.8646,-3.396,0;.7334,13.5854,0;.1218,-2.0545,0;-.6865,-1.4656,0;-.253,12.2438,0;.5552,11.655,0;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 CHEMBL5188912

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188912.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188912.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188912.sdf

Formula	C₂₈H₃₈N₈O₂
MW	518.66
InChIKey	FWBAYRQVCWSFFX-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	12
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	1
XLogP3	0
XLogP	4.58
logP	4.5386
PSA	119.62
MR	147.181
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.35157
PM7_Total_Energy_ev	-6031.25816
PM7_Electronic_Energy_ev	-58396.12428
PM7_Dipole_Debye	1.93472
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.61
PM7_LUMO_Energy_ev	-0.49
PM7_COSMO_Area_square_ang	552.8
PM7_COSMO_Volue_cubic_ang	652.07
PM7_Electron_Affinity_ev	0.49
PM7_Ionization_Energy_ev	8.61
PM7_Energy_Gap_ev	8.12
PM7_Global_Hardness_ev	4.06
PM7_Global_Softness_ev	0.24630541871921183
PM7_Chemical_Potential_ev	-4.55
PM7_Electronigativity_ev	4.55
PM7_Back_Donation_Energy_ev	-1.015
PM7_Electrophilicity_ev	2.5495689655172415
OPENEYE_Name	2-[4-(cyclohexylmethyl)triazol-1-yl]-~{N}-[4-[[2-[4-(cyclohexylmethyl)triazol-1-yl]acetyl]amino]phenyl]acetamide
SMILES	c1cc(ccc1NC(=O)Cn2cc(nn2)CC3CCCCC3)NC(=O)Cn4cc(nn4)CC5CCCCC5
Canonical_SMILES	O=C(Cn1nnc(c1)CC1CCCCC1)Nc1ccc(cc1)NC(=O)Cn1nnc(c1)CC1CCCCC1
InChI	1/C28H38N8O2/c37-27(19-35-17-25(31-33-35)15-21-7-3-1-4-8-21)29-23-11-13-24(14-12-23)30-28(38)20-36-18-26(32-34-36)16-22-9-5-2-6-10-22/h11-14,17-18,21-22H,1-10,15-16,19-20H2,(H,29,37)(H,30,38)/f/h29-30H
InChI_3D	1S/C28H38N8O2/c37-27(19-35-17-25(31-33-35)15-21-7-3-1-4-8-21)29-23-11-13-24(14-12-23)30-28(38)20-36-18-26(32-34-36)16-22-9-5-2-6-10-22/h11-14,17-18,21-22H,1-10,15-16,19-20H2,(H,29,37)(H,30,38)
AuxInfo	1/1/N:13,14,15,16,17,18,19,20,21,22,1,3,2,4,25,26,5,6,27,28,23,24,7,8,9,10,11,12,35,36,29,30,31,32,33,34,37,38/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)(37,38)/gE:(1,2)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1d3;s2d4;d5;d6;;;;;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s9s23;s10s24;s11;s12;s9;s10;d29;d30;s5s27s31;s6s28s32;s7s11;s8s12;d11;d12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s35;s36;/rC:-.9323,4.5856,0;-.9339,5.5908,0;.8027,4.5883,0;.8011,5.5935,0;;-.1312,10.1893,0;-.0641,4.0895,0;-.0671,6.0999,0;.3065,-.9518,0;-.4377,11.1411,0;.8042,2.5908,0;-.9355,7.5985,0;-3.2651,-3.6544,0;3.1339,13.8438,0;-2.9891,-2.6932,0;-2.5749,-4.3781,0;2.8579,12.8826,0;2.4437,14.5674,0;-2.013,-2.4533,0;-1.5987,-4.1381,0;1.8817,12.6426,0;1.4675,14.3274,0;-1.3128,-3.1745,0;1.1816,13.3638,0;-.2823,-1.76,0;.1511,11.9494,0;.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;-1.3646,4.3344,0;-1.368,5.8389,0;1.2357,4.3383,0;1.2345,5.8429,0;-.4756,.1543,0;.3444,10.035,0;-3.5607,-4.0577,0;-3.714,-3.4342,0;3.4295,14.247,0;3.5828,13.6236,0;-3.4863,-2.6403,0;-3.0228,-2.1944,0;-2.3734,-4.8357,0;-2.9908,-4.6555,0;3.3551,12.8297,0;2.8916,12.3837,0;2.2422,15.0251,0;2.8596,14.8449,0;-2.2157,-1.9962,0;-1.5986,-2.1734,0;-1.1019,-4.1939,0;-1.5665,-4.6371,0;2.0845,12.1856,0;1.4674,12.3627,0;.9706,14.3833,0;1.4353,14.8264,0;-.8646,-3.396,0;.7334,13.5854,0;.1218,-2.0545,0;-.6865,-1.4656,0;-.253,12.2438,0;.5552,11.655,0;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	CHEMBL5188912
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188912.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188912.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188912.sdf