CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189467 (2531543)

Formula C₃₂H₄₄N₁₄O₂

MW 656.79

InChIKey ZPPDABKFJABAMV-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 96

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 2.33

logP 3.1386

PSA 181.04

MR 180.453

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.43178

PM7_Total_Energy_ev -7717.55931

PM7_Electronic_Energy_ev -93414.38649

PM7_Dipole_Debye 5.49092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev -0.654

PM7_COSMO_Area_square_ang 562.74

PM7_COSMO_Volue_cubic_ang 833.5

PM7_Electron_Affinity_ev 0.654

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 8.206

PM7_Global_Hardness_ev 4.103

PM7_Global_Softness_ev 0.24372410431391664

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -1.02575

PM7_Electrophilicity_ev 2.7576223495003656

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

SMILES c1cc(ccc1NC(=O)Cn2cc(nn2)CCn3cc(nn3)CCC(C)C)NC(=O)Cn4cc(nn4)CCn5cc(nn5)CCC(C)C

Canonical_SMILES CC(CCc1nnn(c1)CCc1nnn(c1)CC(=O)Nc1ccc(cc1)NC(=O)Cn1nnc(c1)CCn1nnc(c1)CCC(C)C)C

InChI 1/C32H44N14O2/c1-23(2)5-7-27-17-43(39-35-27)15-13-29-19-45(41-37-29)21-31(47)33-25-9-11-26(12-10-25)34-32(48)22-46-20-30(38-42-46)14-16-44-18-28(36-40-44)8-6-24(3)4/h9-12,17-20,23-24H,5-8,13-16,21-22H2,1-4H3,(H,33,47)(H,34,48)/f/h33-34H

InChI_3D 1S/C32H44N14O2/c1-23(2)5-7-27-17-43(39-35-27)15-13-29-19-45(41-37-29)21-31(47)33-25-9-11-26(12-10-25)34-32(48)22-46-20-30(38-42-46)14-16-44-18-28(36-40-44)8-6-24(3)4/h9-12,17-20,23-24H,5-8,13-16,21-22H2,1-4H3,(H,33,47)(H,34,48)

AuxInfo 1/1/N:17,18,19,20,27,28,23,24,1,3,2,4,21,22,29,30,7,8,5,6,25,26,31,32,9,10,13,14,11,12,15,16,45,46,35,36,33,34,39,40,37,38,43,44,41,42,47,48/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)/gE:(1,2)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;;s1d3;s2d4;d5;d6;d7;d8;;;;;;;s11;s12;s13;s14;s15;s16;s23;s24;s21;s22;s17s18s27;s19s20s28;s11;s12;s13;s14;d33;d34;d35;d36;s5s25s37;s6s26s38;s7s29s39;s8s30s40;s9s15;s10s16;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s45;s46;/rC:-.9323,4.5856,0;-.9339,5.5908,0;.8027,4.5883,0;.8011,5.5935,0;;-.1312,10.1893,0;-2.8513,-.8884,0;2.3292,13.5665,0;-.0641,4.0895,0;-.0671,6.0999,0;.3065,-.9518,0;-.4377,11.1411,0;-3.4413,-.0811,0;2.6434,14.5158,0;.8042,2.5908,0;-.9355,7.5985,0;-6.4428,.9143,0;-7.4413,-.0872,0;5.8055,14.4786,0;6.4527,15.736,0;-.2823,-1.76,0;.1511,11.9494,0;-4.4413,-.0827,0;3.5957,14.8208,0;.8058,1.5908,0;-.937,8.5985,0;-5.4413,-.0842,0;4.5481,15.1259,0;-1.0906,-1.1712,0;.74,12.7576,0;-6.4413,-.0857,0;5.5004,15.431,0;1.308,-.9518,0;-1.4392,11.1411,0;-2.8528,.7292,0;1.8348,15.1067,0;1.6198,0,0;-1.751,10.1893,0;-1.8994,.4222,0;1.0215,14.5223,0;.8073,.5908,0;-.9385,9.5985,0;-1.8988,-.5824,0;1.3288,13.5659,0;-.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;-3.0059,-1.3639,0;2.6221,13.1613,0;-5.9428,.9151,0;-6.9428,.9135,0;-6.4436,1.4143,0;-7.4405,-.5872,0;-7.4421,.4128,0;-7.9413,-.088,0;5.3293,14.3261,0;6.2816,14.6312,0;5.958,14.0025,0;6.6053,15.2599,0;6.3002,16.2122,0;6.9289,15.8886,0;-.5768,-2.1642,0;.1218,-2.0545,0;.5552,11.655,0;-.253,12.2438,0;-4.4421,.4173,0;-4.4405,-.5827,0;3.7483,14.3447,0;3.4432,15.297,0;1.3058,1.5916,0;.3058,1.59,0;-1.437,8.5978,0;-.437,8.5993,0;-5.4421,.4158,0;-5.4405,-.5842,0;4.7006,14.6497,0;4.3955,15.6021,0;-.7962,-.7671,0;-1.385,-1.5753,0;.3358,13.0521,0;1.1441,12.4632,0;-6.4405,-.5857,0;5.3479,15.9071,0;-.4952,2.8388,0;.364,7.3505,0;

Duplicates CHEMBL5189467

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189467.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189467.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189467.sdf

Formula	C₃₂H₄₄N₁₄O₂
MW	656.79
InChIKey	ZPPDABKFJABAMV-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	96
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	2.33
logP	3.1386
PSA	181.04
MR	180.453
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.43178
PM7_Total_Energy_ev	-7717.55931
PM7_Electronic_Energy_ev	-93414.38649
PM7_Dipole_Debye	5.49092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	-0.654
PM7_COSMO_Area_square_ang	562.74
PM7_COSMO_Volue_cubic_ang	833.5
PM7_Electron_Affinity_ev	0.654
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	8.206
PM7_Global_Hardness_ev	4.103
PM7_Global_Softness_ev	0.24372410431391664
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-1.02575
PM7_Electrophilicity_ev	2.7576223495003656
OPENEYE_Name	2-[4-[2-(4-isopentyltriazol-1-yl)ethyl]triazol-1-yl]-~{N}-[4-[[2-[4-[2-(4-isopentyltriazol-1-yl)ethyl]triazol-1-yl]acetyl]amino]phenyl]acetamide
SMILES	c1cc(ccc1NC(=O)Cn2cc(nn2)CCn3cc(nn3)CCC(C)C)NC(=O)Cn4cc(nn4)CCn5cc(nn5)CCC(C)C
Canonical_SMILES	CC(CCc1nnn(c1)CCc1nnn(c1)CC(=O)Nc1ccc(cc1)NC(=O)Cn1nnc(c1)CCn1nnc(c1)CCC(C)C)C
InChI	1/C32H44N14O2/c1-23(2)5-7-27-17-43(39-35-27)15-13-29-19-45(41-37-29)21-31(47)33-25-9-11-26(12-10-25)34-32(48)22-46-20-30(38-42-46)14-16-44-18-28(36-40-44)8-6-24(3)4/h9-12,17-20,23-24H,5-8,13-16,21-22H2,1-4H3,(H,33,47)(H,34,48)/f/h33-34H
InChI_3D	1S/C32H44N14O2/c1-23(2)5-7-27-17-43(39-35-27)15-13-29-19-45(41-37-29)21-31(47)33-25-9-11-26(12-10-25)34-32(48)22-46-20-30(38-42-46)14-16-44-18-28(36-40-44)8-6-24(3)4/h9-12,17-20,23-24H,5-8,13-16,21-22H2,1-4H3,(H,33,47)(H,34,48)
AuxInfo	1/1/N:17,18,19,20,27,28,23,24,1,3,2,4,21,22,29,30,7,8,5,6,25,26,31,32,9,10,13,14,11,12,15,16,45,46,35,36,33,34,39,40,37,38,43,44,41,42,47,48/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)/gE:(1,2)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;;s1d3;s2d4;d5;d6;d7;d8;;;;;;;s11;s12;s13;s14;s15;s16;s23;s24;s21;s22;s17s18s27;s19s20s28;s11;s12;s13;s14;d33;d34;d35;d36;s5s25s37;s6s26s38;s7s29s39;s8s30s40;s9s15;s10s16;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s45;s46;/rC:-.9323,4.5856,0;-.9339,5.5908,0;.8027,4.5883,0;.8011,5.5935,0;;-.1312,10.1893,0;-2.8513,-.8884,0;2.3292,13.5665,0;-.0641,4.0895,0;-.0671,6.0999,0;.3065,-.9518,0;-.4377,11.1411,0;-3.4413,-.0811,0;2.6434,14.5158,0;.8042,2.5908,0;-.9355,7.5985,0;-6.4428,.9143,0;-7.4413,-.0872,0;5.8055,14.4786,0;6.4527,15.736,0;-.2823,-1.76,0;.1511,11.9494,0;-4.4413,-.0827,0;3.5957,14.8208,0;.8058,1.5908,0;-.937,8.5985,0;-5.4413,-.0842,0;4.5481,15.1259,0;-1.0906,-1.1712,0;.74,12.7576,0;-6.4413,-.0857,0;5.5004,15.431,0;1.308,-.9518,0;-1.4392,11.1411,0;-2.8528,.7292,0;1.8348,15.1067,0;1.6198,0,0;-1.751,10.1893,0;-1.8994,.4222,0;1.0215,14.5223,0;.8073,.5908,0;-.9385,9.5985,0;-1.8988,-.5824,0;1.3288,13.5659,0;-.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;-3.0059,-1.3639,0;2.6221,13.1613,0;-5.9428,.9151,0;-6.9428,.9135,0;-6.4436,1.4143,0;-7.4405,-.5872,0;-7.4421,.4128,0;-7.9413,-.088,0;5.3293,14.3261,0;6.2816,14.6312,0;5.958,14.0025,0;6.6053,15.2599,0;6.3002,16.2122,0;6.9289,15.8886,0;-.5768,-2.1642,0;.1218,-2.0545,0;.5552,11.655,0;-.253,12.2438,0;-4.4421,.4173,0;-4.4405,-.5827,0;3.7483,14.3447,0;3.4432,15.297,0;1.3058,1.5916,0;.3058,1.59,0;-1.437,8.5978,0;-.437,8.5993,0;-5.4421,.4158,0;-5.4405,-.5842,0;4.7006,14.6497,0;4.3955,15.6021,0;-.7962,-.7671,0;-1.385,-1.5753,0;.3358,13.0521,0;1.1441,12.4632,0;-6.4405,-.5857,0;5.3479,15.9071,0;-.4952,2.8388,0;.364,7.3505,0;
Duplicates	CHEMBL5189467
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189467.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189467.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189467.sdf