CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100598_p0 (627)

Formula C₂₉H₂₉N₇O₂

MW 507.59

InChIKey MOCGESLJAITIDQ-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.56

logP 5.2781

PSA 111.47

MR 145.447

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.58188

PM7_Total_Energy_ev -5844.7984

PM7_Electronic_Energy_ev -57993.35768

PM7_Dipole_Debye 6.23853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 495.9

PM7_COSMO_Volue_cubic_ang 623.25

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 7.901

PM7_Global_Hardness_ev 3.9505

PM7_Global_Softness_ev 0.25313251487153526

PM7_Chemical_Potential_ev -4.8005

PM7_Electronigativity_ev 4.8005

PM7_Back_Donation_Energy_ev -0.987625

PM7_Electrophilicity_ev 2.916694120997342

OPENEYE_Name methyl 2-[2-butyl-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methyl-pyridine-3-carboxylate

SMILES c1ccc(c(c1)c2ccc(cc2)Cn3cc(nc3CCCC)c4c(ccc(n4)C)C(=O)OC)c5nn[nH]n5

Canonical_SMILES CCCCc1nc(cn1Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)c1nc(C)ccc1C(=O)OC

InChI 1/C29H29N7O2/c1-4-5-10-26-31-25(27-24(29(37)38-3)16-11-19(2)30-27)18-36(26)17-20-12-14-21(15-13-20)22-8-6-7-9-23(22)28-32-34-35-33-28/h6-9,11-16,18H,4-5,10,17H2,1-3H3,(H,32,33,34,35)/f/h34H

InChI_3D 1S/C29H29N7O2/c1-4-5-10-26-31-25(27-24(29(37)38-3)16-11-19(2)30-27)18-36(26)17-20-12-14-21(15-13-20)22-8-6-7-9-23(22)28-32-34-35-33-28/h6-9,11-16,18H,4-5,10,17H2,1-3H3,(H,32,33,34,35)

AuxInfo 1/1/N:24,23,25,28,29,1,2,3,4,27,10,8,9,5,6,7,26,11,19,16,12,13,14,15,17,21,18,20,22,30,31,32,33,34,35,36,37,38/E:(12,13)(14,15)(32,33)(34,35)/F:24,23,25,28,29,1,2,3,4,27,10,8,9,5,6,7,26,11,19,16,12,13,14,15,17,21,18,20,22,30,31,33,32,35,34,36,37,38/E:(12,13)(14,15)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;d7;;s5d6;d3s12;d4s13;s7;s8d9;d11;d15s17;s10;s14;;s15;s19;;;s16;s21;s24;s27s28;s18d19;s17d21;s20;d20;d32;s33s34;s11s21s26;d22;s22s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s35;/rC:4.9789,10.1912,0;5.9728,10.3015,0;4.5721,9.2777,0;6.566,9.4899,0;5.0434,6.0601,0;3.4585,6.7659,0;;4.6345,5.1418,0;3.0495,5.8477,0;-.8675,.4975,0;1.8438,2.9942,0;4.4533,6.8675,0;5.1653,8.4661,0;6.1652,8.5682,0;.8675,.4975,0;3.6354,5.031,0;1.735,2.0001,0;.8675,1.5027,0;-.8675,1.5027,0;6.7553,7.7608,0;3.3223,2.3331,0;1.7328,-.0038,0;-1.735,2.0001,0;7.2991,1.9032,0;3.4648,-.0063,0;3.2286,4.1175,0;4.3165,2.2256,0;6.3049,2.0107,0;5.3107,2.1182,0;0,2.0104,0;2.6492,1.5914,0;6.4461,6.8098,0;7.7557,7.7668,0;7.2577,6.2231,0;8.0681,6.8119,0;2.8218,3.204,0;1.7313,-1.0038,0;2.5995,.495,0;4.6838,10.5949,0;6.1742,10.7591,0;4.0749,9.2247,0;7.0629,9.5451,0;5.5406,6.113,0;3.1652,7.1709,0;0,-.5,0;4.9295,4.7382,0;2.5521,5.7969,0;-1.3001,.2469,0;1.4726,3.3293,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;7.3529,2.4003,0;7.2454,1.4061,0;7.7962,1.8495,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;3.6854,3.9141,0;2.7719,4.3209,0;4.3702,2.7227,0;4.2628,1.7285,0;6.2512,1.5136,0;6.3586,2.5078,0;5.3644,2.6153,0;5.257,1.6211,0;8.5437,6.6579,0;

Duplicates CHEMBL100598_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100598_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100598_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100598_p0.sdf

Formula	C₂₉H₂₉N₇O₂
MW	507.59
InChIKey	MOCGESLJAITIDQ-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.56
logP	5.2781
PSA	111.47
MR	145.447
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.58188
PM7_Total_Energy_ev	-5844.7984
PM7_Electronic_Energy_ev	-57993.35768
PM7_Dipole_Debye	6.23853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	495.9
PM7_COSMO_Volue_cubic_ang	623.25
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	7.901
PM7_Global_Hardness_ev	3.9505
PM7_Global_Softness_ev	0.25313251487153526
PM7_Chemical_Potential_ev	-4.8005
PM7_Electronigativity_ev	4.8005
PM7_Back_Donation_Energy_ev	-0.987625
PM7_Electrophilicity_ev	2.916694120997342
OPENEYE_Name	methyl 2-[2-butyl-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methyl-pyridine-3-carboxylate
SMILES	c1ccc(c(c1)c2ccc(cc2)Cn3cc(nc3CCCC)c4c(ccc(n4)C)C(=O)OC)c5nn[nH]n5
Canonical_SMILES	CCCCc1nc(cn1Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)c1nc(C)ccc1C(=O)OC
InChI	1/C29H29N7O2/c1-4-5-10-26-31-25(27-24(29(37)38-3)16-11-19(2)30-27)18-36(26)17-20-12-14-21(15-13-20)22-8-6-7-9-23(22)28-32-34-35-33-28/h6-9,11-16,18H,4-5,10,17H2,1-3H3,(H,32,33,34,35)/f/h34H
InChI_3D	1S/C29H29N7O2/c1-4-5-10-26-31-25(27-24(29(37)38-3)16-11-19(2)30-27)18-36(26)17-20-12-14-21(15-13-20)22-8-6-7-9-23(22)28-32-34-35-33-28/h6-9,11-16,18H,4-5,10,17H2,1-3H3,(H,32,33,34,35)
AuxInfo	1/1/N:24,23,25,28,29,1,2,3,4,27,10,8,9,5,6,7,26,11,19,16,12,13,14,15,17,21,18,20,22,30,31,32,33,34,35,36,37,38/E:(12,13)(14,15)(32,33)(34,35)/F:24,23,25,28,29,1,2,3,4,27,10,8,9,5,6,7,26,11,19,16,12,13,14,15,17,21,18,20,22,30,31,33,32,35,34,36,37,38/E:(12,13)(14,15)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;d7;;s5d6;d3s12;d4s13;s7;s8d9;d11;d15s17;s10;s14;;s15;s19;;;s16;s21;s24;s27s28;s18d19;s17d21;s20;d20;d32;s33s34;s11s21s26;d22;s22s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s35;/rC:4.9789,10.1912,0;5.9728,10.3015,0;4.5721,9.2777,0;6.566,9.4899,0;5.0434,6.0601,0;3.4585,6.7659,0;;4.6345,5.1418,0;3.0495,5.8477,0;-.8675,.4975,0;1.8438,2.9942,0;4.4533,6.8675,0;5.1653,8.4661,0;6.1652,8.5682,0;.8675,.4975,0;3.6354,5.031,0;1.735,2.0001,0;.8675,1.5027,0;-.8675,1.5027,0;6.7553,7.7608,0;3.3223,2.3331,0;1.7328,-.0038,0;-1.735,2.0001,0;7.2991,1.9032,0;3.4648,-.0063,0;3.2286,4.1175,0;4.3165,2.2256,0;6.3049,2.0107,0;5.3107,2.1182,0;0,2.0104,0;2.6492,1.5914,0;6.4461,6.8098,0;7.7557,7.7668,0;7.2577,6.2231,0;8.0681,6.8119,0;2.8218,3.204,0;1.7313,-1.0038,0;2.5995,.495,0;4.6838,10.5949,0;6.1742,10.7591,0;4.0749,9.2247,0;7.0629,9.5451,0;5.5406,6.113,0;3.1652,7.1709,0;0,-.5,0;4.9295,4.7382,0;2.5521,5.7969,0;-1.3001,.2469,0;1.4726,3.3293,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;7.3529,2.4003,0;7.2454,1.4061,0;7.7962,1.8495,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;3.6854,3.9141,0;2.7719,4.3209,0;4.3702,2.7227,0;4.2628,1.7285,0;6.2512,1.5136,0;6.3586,2.5078,0;5.3644,2.6153,0;5.257,1.6211,0;8.5437,6.6579,0;
Duplicates	CHEMBL100598_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100598_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100598_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100598_p0.sdf