CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101939_p0 (2090)

Formula C₂₇H₂₇N₇O

MW 465.56

InChIKey KZWIEBSAGBDTMA-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 5.1917

PSA 94.4

MR 135.694

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.86108

PM7_Total_Energy_ev -5276.05067

PM7_Electronic_Energy_ev -50131.86503

PM7_Dipole_Debye 4.67055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.52

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 466.61

PM7_COSMO_Volue_cubic_ang 577.77

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 8.52

PM7_Energy_Gap_ev 7.733

PM7_Global_Hardness_ev 3.8665

PM7_Global_Softness_ev 0.258631837579206

PM7_Chemical_Potential_ev -4.6535

PM7_Electronigativity_ev 4.6535

PM7_Back_Donation_Energy_ev -0.966625

PM7_Electrophilicity_ev 2.8003442713047977

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

SMILES c1ccc(c(c1)c2ccc(cc2)Cn3cc(nc3CCCC)c4c(cccn4)OC)c5nn[nH]n5

Canonical_SMILES CCCCc1nc(cn1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)c1ncccc1OC

InChI 1/C27H27N7O/c1-3-4-11-25-29-23(26-24(35-2)10-7-16-28-26)18-34(25)17-19-12-14-20(15-13-19)21-8-5-6-9-22(21)27-30-32-33-31-27/h5-10,12-16,18H,3-4,11,17H2,1-2H3,(H,30,31,32,33)/f/h32H

InChI_3D 1S/C27H27N7O/c1-3-4-11-25-29-23(26-24(35-2)10-7-16-28-26)18-34(25)17-19-12-14-20(15-13-19)21-8-5-6-9-22(21)27-30-32-33-31-27/h5-10,12-16,18H,3-4,11,17H2,1-2H3,(H,30,31,32,33)

AuxInfo 1/1/N:22,23,26,27,1,2,3,4,5,10,25,8,9,6,7,11,24,12,16,13,14,15,18,17,21,19,20,28,29,30,31,32,33,34,35/E:(12,13)(14,15)(30,31)(32,33)/F:22,23,26,27,1,2,3,4,5,10,25,8,9,6,7,11,24,12,16,13,14,15,18,17,21,19,20,28,29,31,30,33,32,34,35/E:(12,13)(14,15)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d6;s7;d3;s3;;s6d7;d4s13;d5s14;s8d9;s10;d12;d17s18;s15;;;;s16;s21;s22;s25s26;d11s19;s18d21;s20;d20;d30;s31s32;s12s21s24;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s33;/rC:4.9789,10.1912,0;5.9728,10.3015,0;-.8675,.4975,0;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;;-.8675,1.5027,0;1.8438,2.9942,0;4.4533,6.8675,0;5.1653,8.4661,0;6.1652,8.5682,0;3.6354,5.031,0;.8675,.4975,0;1.735,2.0001,0;.8675,1.5027,0;6.7553,7.7608,0;3.3223,2.3331,0;3.9941,-.757,0;1.7313,-1.0038,0;3.2286,4.1175,0;4.3165,2.2256,0;4.1016,.2372,0;4.209,1.2314,0;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;1.7328,-.0038,0;4.6838,10.5949,0;6.1742,10.7591,0;-1.3001,.2469,0;4.0749,9.2247,0;7.0629,9.5451,0;5.5406,6.113,0;3.1652,7.1709,0;4.9295,4.7382,0;2.5521,5.7969,0;0,-.5,0;-1.3012,1.7514,0;1.4726,3.3293,0;4.4912,-.8107,0;3.497,-.7033,0;3.9404,-1.2541,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;3.6854,3.9141,0;2.7719,4.3209,0;4.8136,2.1719,0;4.3702,2.7227,0;3.6045,.2909,0;4.5987,.1835,0;4.7061,1.1777,0;3.7119,1.2851,0;8.5437,6.6579,0;

Duplicates CHEMBL101939_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101939_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101939_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101939_p0.sdf

Formula	C₂₇H₂₇N₇O
MW	465.56
InChIKey	KZWIEBSAGBDTMA-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	5.1917
PSA	94.4
MR	135.694
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.86108
PM7_Total_Energy_ev	-5276.05067
PM7_Electronic_Energy_ev	-50131.86503
PM7_Dipole_Debye	4.67055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.52
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	466.61
PM7_COSMO_Volue_cubic_ang	577.77
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	8.52
PM7_Energy_Gap_ev	7.733
PM7_Global_Hardness_ev	3.8665
PM7_Global_Softness_ev	0.258631837579206
PM7_Chemical_Potential_ev	-4.6535
PM7_Electronigativity_ev	4.6535
PM7_Back_Donation_Energy_ev	-0.966625
PM7_Electrophilicity_ev	2.8003442713047977
OPENEYE_Name	2-[2-butyl-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3-methoxy-pyridine
SMILES	c1ccc(c(c1)c2ccc(cc2)Cn3cc(nc3CCCC)c4c(cccn4)OC)c5nn[nH]n5
Canonical_SMILES	CCCCc1nc(cn1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)c1ncccc1OC
InChI	1/C27H27N7O/c1-3-4-11-25-29-23(26-24(35-2)10-7-16-28-26)18-34(25)17-19-12-14-20(15-13-19)21-8-5-6-9-22(21)27-30-32-33-31-27/h5-10,12-16,18H,3-4,11,17H2,1-2H3,(H,30,31,32,33)/f/h32H
InChI_3D	1S/C27H27N7O/c1-3-4-11-25-29-23(26-24(35-2)10-7-16-28-26)18-34(25)17-19-12-14-20(15-13-19)21-8-5-6-9-22(21)27-30-32-33-31-27/h5-10,12-16,18H,3-4,11,17H2,1-2H3,(H,30,31,32,33)
AuxInfo	1/1/N:22,23,26,27,1,2,3,4,5,10,25,8,9,6,7,11,24,12,16,13,14,15,18,17,21,19,20,28,29,30,31,32,33,34,35/E:(12,13)(14,15)(30,31)(32,33)/F:22,23,26,27,1,2,3,4,5,10,25,8,9,6,7,11,24,12,16,13,14,15,18,17,21,19,20,28,29,31,30,33,32,34,35/E:(12,13)(14,15)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d6;s7;d3;s3;;s6d7;d4s13;d5s14;s8d9;s10;d12;d17s18;s15;;;;s16;s21;s22;s25s26;d11s19;s18d21;s20;d20;d30;s31s32;s12s21s24;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s33;/rC:4.9789,10.1912,0;5.9728,10.3015,0;-.8675,.4975,0;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;;-.8675,1.5027,0;1.8438,2.9942,0;4.4533,6.8675,0;5.1653,8.4661,0;6.1652,8.5682,0;3.6354,5.031,0;.8675,.4975,0;1.735,2.0001,0;.8675,1.5027,0;6.7553,7.7608,0;3.3223,2.3331,0;3.9941,-.757,0;1.7313,-1.0038,0;3.2286,4.1175,0;4.3165,2.2256,0;4.1016,.2372,0;4.209,1.2314,0;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;1.7328,-.0038,0;4.6838,10.5949,0;6.1742,10.7591,0;-1.3001,.2469,0;4.0749,9.2247,0;7.0629,9.5451,0;5.5406,6.113,0;3.1652,7.1709,0;4.9295,4.7382,0;2.5521,5.7969,0;0,-.5,0;-1.3012,1.7514,0;1.4726,3.3293,0;4.4912,-.8107,0;3.497,-.7033,0;3.9404,-1.2541,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;3.6854,3.9141,0;2.7719,4.3209,0;4.8136,2.1719,0;4.3702,2.7227,0;3.6045,.2909,0;4.5987,.1835,0;4.7061,1.1777,0;3.7119,1.2851,0;8.5437,6.6579,0;
Duplicates	CHEMBL101939_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101939_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101939_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101939_p0.sdf