CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196061 (2538822)

Formula C₃₈H₄₀N₁₄O₂

MW 724.83

InChIKey IVUMLTPXVGBNJS-SQBIMTKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 54

Number_Rings 7

Number_Bonds 100

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 16

HB_Donor 2

HB_Acceptor 10

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 2.6

logP 3.5318

PSA 181.04

MR 200.585

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.60272

PM7_Total_Energy_ev -8399.14884

PM7_Electronic_Energy_ev -101726.35226

PM7_Dipole_Debye 7.63929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 623.4

PM7_COSMO_Volue_cubic_ang 902.54

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -4.7355

PM7_Electronigativity_ev 4.7355

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 2.725113652934743

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

SMILES c1ccc(cc1)CCc2cn(nn2)CCc3cn(nn3)CC(=O)Nc4ccc(cc4)NC(=O)Cn5cc(nn5)CCn6cc(nn6)CCc7ccccc7

Canonical_SMILES O=C(Cn1nnc(c1)CCn1nnc(c1)CCc1ccccc1)Nc1ccc(cc1)NC(=O)Cn1nnc(c1)CCn1nnc(c1)CCc1ccccc1

InChI 1/C38H40N14O2/c53-37(27-51-25-35(43-47-51)19-21-49-23-33(41-45-49)13-11-29-7-3-1-4-8-29)39-31-15-17-32(18-16-31)40-38(54)28-52-26-36(44-48-52)20-22-50-24-34(42-46-50)14-12-30-9-5-2-6-10-30/h1-10,15-18,23-26H,11-14,19-22,27-28H2,(H,39,53)(H,40,54)/f/h39-40H

InChI_3D 1S/C38H40N14O2/c53-37(27-51-25-35(43-47-51)19-21-49-23-33(41-45-49)13-11-29-7-3-1-4-8-29)39-31-15-17-32(18-16-31)40-38(54)28-52-26-36(44-48-52)20-22-50-24-34(42-46-50)14-12-30-9-5-2-6-10-30/h1-10,15-18,23-26H,11-14,19-22,27-28H2,(H,39,53)(H,40,54)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,29,30,33,34,11,12,13,14,31,32,37,38,17,18,15,16,35,36,19,20,21,22,25,26,23,24,27,28,51,52,41,42,39,40,45,46,43,44,49,50,47,48,53,54/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)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)/gE:(1,2)/F:m/E:m/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;;;;d7s8;d9s10;s11d12;s13d14;d15;d16;d17;d18;;;s19;s20;s23;s24;s25s29;s26s30;s27;s28;s31;s32;s23;s24;s25;s26;d39;d40;d41;d42;s15s35s43;s16s36s44;s17s37s45;s18s38s46;s21s27;s22s28;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s51;s52;/rC:-7.5462,-5.8549,0;7.415,16.0443,0;-7.337,-4.877,0;-6.8078,-6.5293,0;7.2058,15.0664,0;6.6765,16.7186,0;-6.3798,-4.5704,0;-5.8505,-6.2227,0;6.2485,14.7597,0;5.7192,16.412,0;-.9323,4.5856,0;.8027,4.5883,0;-.9339,5.5908,0;.8011,5.5935,0;;-.1312,10.1893,0;-2.4604,-3.3771,0;2.3292,13.5665,0;-5.6316,-5.2416,0;5.5004,15.431,0;-.0641,4.0895,0;-.0671,6.0999,0;.3065,-.9518,0;-.4377,11.1411,0;-2.7746,-4.3264,0;2.6434,14.5158,0;.8042,2.5908,0;-.9355,7.5985,0;-4.6793,-4.9366,0;4.5481,15.1259,0;-.2823,-1.76,0;.1511,11.9494,0;-3.7269,-4.6315,0;3.5957,14.8208,0;.8058,1.5908,0;-.937,8.5985,0;-.8712,-2.5683,0;.74,12.7576,0;1.308,-.9518,0;-1.4392,11.1411,0;-1.9661,-4.9174,0;1.8348,15.1067,0;1.6198,0,0;-1.751,10.1893,0;-1.1527,-4.333,0;1.0215,14.5223,0;.8073,.5908,0;-.9385,9.5985,0;-1.46,-3.3765,0;1.3288,13.5659,0;-.0625,3.0895,0;-.0687,7.0999,0;1.6695,3.0921,0;-1.8007,7.0972,0;-8.0223,-6.0075,0;7.8911,16.1968,0;-7.7077,-4.5414,0;-6.9144,-7.0178,0;7.5765,14.7308,0;6.7832,17.2071,0;-6.2752,-4.0814,0;-5.4813,-6.5599,0;6.144,14.2708,0;5.3501,16.7492,0;-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;-2.7533,-2.9719,0;2.6221,13.1613,0;-4.8318,-4.4604,0;-4.5267,-5.4127,0;4.7006,14.6497,0;4.3955,15.6021,0;.1218,-2.0545,0;-.6865,-1.4656,0;-.253,12.2438,0;.5552,11.655,0;-3.5744,-5.1077,0;-3.8795,-4.1553,0;3.4432,15.297,0;3.7483,14.3447,0;1.3058,1.5916,0;.3058,1.59,0;-1.437,8.5978,0;-.437,8.5993,0;-.4671,-2.8627,0;-1.2753,-2.2739,0;.3358,13.0521,0;1.1441,12.4632,0;-.4952,2.8388,0;.364,7.3505,0;

Duplicates CHEMBL5196061

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196061.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196061.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196061.sdf

Formula	C₃₈H₄₀N₁₄O₂
MW	724.83
InChIKey	IVUMLTPXVGBNJS-SQBIMTKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	54
Number_Rings	7
Number_Bonds	100
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	16
HB_Donor	2
HB_Acceptor	10
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	2.6
logP	3.5318
PSA	181.04
MR	200.585
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.60272
PM7_Total_Energy_ev	-8399.14884
PM7_Electronic_Energy_ev	-101726.35226
PM7_Dipole_Debye	7.63929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	623.4
PM7_COSMO_Volue_cubic_ang	902.54
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-4.7355
PM7_Electronigativity_ev	4.7355
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	2.725113652934743
OPENEYE_Name	2-[4-[2-[4-(2-phenylethyl)triazol-1-yl]ethyl]triazol-1-yl]-~{N}-[4-[[2-[4-[2-[4-(2-phenylethyl)triazol-1-yl]ethyl]triazol-1-yl]acetyl]amino]phenyl]acetamide
SMILES	c1ccc(cc1)CCc2cn(nn2)CCc3cn(nn3)CC(=O)Nc4ccc(cc4)NC(=O)Cn5cc(nn5)CCn6cc(nn6)CCc7ccccc7
Canonical_SMILES	O=C(Cn1nnc(c1)CCn1nnc(c1)CCc1ccccc1)Nc1ccc(cc1)NC(=O)Cn1nnc(c1)CCn1nnc(c1)CCc1ccccc1
InChI	1/C38H40N14O2/c53-37(27-51-25-35(43-47-51)19-21-49-23-33(41-45-49)13-11-29-7-3-1-4-8-29)39-31-15-17-32(18-16-31)40-38(54)28-52-26-36(44-48-52)20-22-50-24-34(42-46-50)14-12-30-9-5-2-6-10-30/h1-10,15-18,23-26H,11-14,19-22,27-28H2,(H,39,53)(H,40,54)/f/h39-40H
InChI_3D	1S/C38H40N14O2/c53-37(27-51-25-35(43-47-51)19-21-49-23-33(41-45-49)13-11-29-7-3-1-4-8-29)39-31-15-17-32(18-16-31)40-38(54)28-52-26-36(44-48-52)20-22-50-24-34(42-46-50)14-12-30-9-5-2-6-10-30/h1-10,15-18,23-26H,11-14,19-22,27-28H2,(H,39,53)(H,40,54)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,29,30,33,34,11,12,13,14,31,32,37,38,17,18,15,16,35,36,19,20,21,22,25,26,23,24,27,28,51,52,41,42,39,40,45,46,43,44,49,50,47,48,53,54/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)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)/gE:(1,2)/F:m/E:m/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;;;;d7s8;d9s10;s11d12;s13d14;d15;d16;d17;d18;;;s19;s20;s23;s24;s25s29;s26s30;s27;s28;s31;s32;s23;s24;s25;s26;d39;d40;d41;d42;s15s35s43;s16s36s44;s17s37s45;s18s38s46;s21s27;s22s28;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s51;s52;/rC:-7.5462,-5.8549,0;7.415,16.0443,0;-7.337,-4.877,0;-6.8078,-6.5293,0;7.2058,15.0664,0;6.6765,16.7186,0;-6.3798,-4.5704,0;-5.8505,-6.2227,0;6.2485,14.7597,0;5.7192,16.412,0;-.9323,4.5856,0;.8027,4.5883,0;-.9339,5.5908,0;.8011,5.5935,0;;-.1312,10.1893,0;-2.4604,-3.3771,0;2.3292,13.5665,0;-5.6316,-5.2416,0;5.5004,15.431,0;-.0641,4.0895,0;-.0671,6.0999,0;.3065,-.9518,0;-.4377,11.1411,0;-2.7746,-4.3264,0;2.6434,14.5158,0;.8042,2.5908,0;-.9355,7.5985,0;-4.6793,-4.9366,0;4.5481,15.1259,0;-.2823,-1.76,0;.1511,11.9494,0;-3.7269,-4.6315,0;3.5957,14.8208,0;.8058,1.5908,0;-.937,8.5985,0;-.8712,-2.5683,0;.74,12.7576,0;1.308,-.9518,0;-1.4392,11.1411,0;-1.9661,-4.9174,0;1.8348,15.1067,0;1.6198,0,0;-1.751,10.1893,0;-1.1527,-4.333,0;1.0215,14.5223,0;.8073,.5908,0;-.9385,9.5985,0;-1.46,-3.3765,0;1.3288,13.5659,0;-.0625,3.0895,0;-.0687,7.0999,0;1.6695,3.0921,0;-1.8007,7.0972,0;-8.0223,-6.0075,0;7.8911,16.1968,0;-7.7077,-4.5414,0;-6.9144,-7.0178,0;7.5765,14.7308,0;6.7832,17.2071,0;-6.2752,-4.0814,0;-5.4813,-6.5599,0;6.144,14.2708,0;5.3501,16.7492,0;-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;-2.7533,-2.9719,0;2.6221,13.1613,0;-4.8318,-4.4604,0;-4.5267,-5.4127,0;4.7006,14.6497,0;4.3955,15.6021,0;.1218,-2.0545,0;-.6865,-1.4656,0;-.253,12.2438,0;.5552,11.655,0;-3.5744,-5.1077,0;-3.8795,-4.1553,0;3.4432,15.297,0;3.7483,14.3447,0;1.3058,1.5916,0;.3058,1.59,0;-1.437,8.5978,0;-.437,8.5993,0;-.4671,-2.8627,0;-1.2753,-2.2739,0;.3358,13.0521,0;1.1441,12.4632,0;-.4952,2.8388,0;.364,7.3505,0;
Duplicates	CHEMBL5196061
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196061.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196061.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196061.sdf