CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195092 (2537765)

Formula C₂₂H₂₇N₃

MW 333.48

InChIKey UNQDGOOXRLOBDR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.66

logP 5.7087

PSA 30.71

MR 105.728

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.52516

PM7_Total_Energy_ev -3624.96423

PM7_Electronic_Energy_ev -30528.61654

PM7_Dipole_Debye 7.99814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -0.511

PM7_COSMO_Area_square_ang 390.15

PM7_COSMO_Volue_cubic_ang 447.21

PM7_Electron_Affinity_ev 0.511

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 8.749

PM7_Global_Hardness_ev 4.3745

PM7_Global_Softness_ev 0.22859755400617213

PM7_Chemical_Potential_ev -4.8855

PM7_Electronigativity_ev 4.8855

PM7_Back_Donation_Energy_ev -1.093625

PM7_Electrophilicity_ev 2.728095810949823

OPENEYE_Name 3-(4-butylphenyl)-4-(4-isopropylphenyl)-5-methyl-1,2,4-triazole

SMILES c1cc(ccc1c2nnc(n2c3ccc(cc3)C(C)C)C)CCCC

Canonical_SMILES CCCCc1ccc(cc1)c1nnc(n1c1ccc(cc1)C(C)C)C

InChI 1/C22H27N3/c1-5-6-7-18-8-10-20(11-9-18)22-24-23-17(4)25(22)21-14-12-19(13-15-21)16(2)3/h8-16H,5-7H2,1-4H3

InChI_3D 1S/C22H27N3/c1-5-6-7-18-8-10-20(11-9-18)22-24-23-17(4)25(22)21-14-12-19(13-15-21)16(2)3/h8-16H,5-7H2,1-4H3

AuxInfo 1/0/N:16,17,18,15,20,21,19,3,4,1,2,5,6,7,8,22,14,10,11,9,12,13,24,23,25/E:(2,3)(8,9)(10,11)(12,13)(14,15)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;s14;;;;s10;s16;s19s20;s11s17s18;d13;d14s23;s12s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:.6164,-2.3289,0;2.0213,-1.3108,0;1.2063,-3.1429,0;2.6111,-2.1247,0;-3.1824,-1.5202,0;-1.7801,-2.5419,0;-2.5905,-.7078,0;-1.1881,-1.7294,0;1.0269,-1.417,0;2.2066,-3.0449,0;-2.7742,-2.4331,0;-1.5903,-.8082,0;;-1.308,.9518,0;-2.2592,1.2604,0;4.5539,-6.2838,0;-4.6129,-3.2587,0;-2.9964,-4.4364,0;2.7934,-3.8546,0;3.9671,-5.4741,0;3.3803,-4.6643,0;-3.8046,-3.8476,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;.119,-2.3799,0;2.2245,-.854,0;1.001,-3.5988,0;3.1083,-2.0716,0;-3.6796,-1.468,0;-1.578,-2.9992,0;-2.7946,-.2513,0;-.6911,-1.7838,0;-2.1049,1.736,0;-2.4135,.7848,0;-2.7348,1.4147,0;4.149,-6.5772,0;4.9587,-5.9904,0;4.8473,-6.6887,0;-4.3185,-2.8546,0;-4.9073,-3.6628,0;-5.017,-2.9643,0;-3.2908,-4.8405,0;-2.702,-4.0323,0;-2.5923,-4.7308,0;2.3886,-4.148,0;3.1983,-3.5612,0;4.3719,-5.1807,0;3.5622,-5.7675,0;2.9754,-4.9577,0;3.7851,-4.3709,0;-4.0991,-4.2517,0;

Duplicates CHEMBL5195092

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195092.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195092.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195092.sdf

Formula	C₂₂H₂₇N₃
MW	333.48
InChIKey	UNQDGOOXRLOBDR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.66
logP	5.7087
PSA	30.71
MR	105.728
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.52516
PM7_Total_Energy_ev	-3624.96423
PM7_Electronic_Energy_ev	-30528.61654
PM7_Dipole_Debye	7.99814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-0.511
PM7_COSMO_Area_square_ang	390.15
PM7_COSMO_Volue_cubic_ang	447.21
PM7_Electron_Affinity_ev	0.511
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	8.749
PM7_Global_Hardness_ev	4.3745
PM7_Global_Softness_ev	0.22859755400617213
PM7_Chemical_Potential_ev	-4.8855
PM7_Electronigativity_ev	4.8855
PM7_Back_Donation_Energy_ev	-1.093625
PM7_Electrophilicity_ev	2.728095810949823
OPENEYE_Name	3-(4-butylphenyl)-4-(4-isopropylphenyl)-5-methyl-1,2,4-triazole
SMILES	c1cc(ccc1c2nnc(n2c3ccc(cc3)C(C)C)C)CCCC
Canonical_SMILES	CCCCc1ccc(cc1)c1nnc(n1c1ccc(cc1)C(C)C)C
InChI	1/C22H27N3/c1-5-6-7-18-8-10-20(11-9-18)22-24-23-17(4)25(22)21-14-12-19(13-15-21)16(2)3/h8-16H,5-7H2,1-4H3
InChI_3D	1S/C22H27N3/c1-5-6-7-18-8-10-20(11-9-18)22-24-23-17(4)25(22)21-14-12-19(13-15-21)16(2)3/h8-16H,5-7H2,1-4H3
AuxInfo	1/0/N:16,17,18,15,20,21,19,3,4,1,2,5,6,7,8,22,14,10,11,9,12,13,24,23,25/E:(2,3)(8,9)(10,11)(12,13)(14,15)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;s14;;;;s10;s16;s19s20;s11s17s18;d13;d14s23;s12s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:.6164,-2.3289,0;2.0213,-1.3108,0;1.2063,-3.1429,0;2.6111,-2.1247,0;-3.1824,-1.5202,0;-1.7801,-2.5419,0;-2.5905,-.7078,0;-1.1881,-1.7294,0;1.0269,-1.417,0;2.2066,-3.0449,0;-2.7742,-2.4331,0;-1.5903,-.8082,0;;-1.308,.9518,0;-2.2592,1.2604,0;4.5539,-6.2838,0;-4.6129,-3.2587,0;-2.9964,-4.4364,0;2.7934,-3.8546,0;3.9671,-5.4741,0;3.3803,-4.6643,0;-3.8046,-3.8476,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;.119,-2.3799,0;2.2245,-.854,0;1.001,-3.5988,0;3.1083,-2.0716,0;-3.6796,-1.468,0;-1.578,-2.9992,0;-2.7946,-.2513,0;-.6911,-1.7838,0;-2.1049,1.736,0;-2.4135,.7848,0;-2.7348,1.4147,0;4.149,-6.5772,0;4.9587,-5.9904,0;4.8473,-6.6887,0;-4.3185,-2.8546,0;-4.9073,-3.6628,0;-5.017,-2.9643,0;-3.2908,-4.8405,0;-2.702,-4.0323,0;-2.5923,-4.7308,0;2.3886,-4.148,0;3.1983,-3.5612,0;4.3719,-5.1807,0;3.5622,-5.7675,0;2.9754,-4.9577,0;3.7851,-4.3709,0;-4.0991,-4.2517,0;
Duplicates	CHEMBL5195092
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195092.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195092.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195092.sdf