CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194103 (2536678)

Formula C₂₅H₃₀N₆O

MW 430.55

InChIKey RNWXYQRSFOFZNN-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 4.8754

PSA 77.63

MR 126.691

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.66998

PM7_Total_Energy_ev -4886.28032

PM7_Electronic_Energy_ev -46713.59496

PM7_Dipole_Debye 5.70938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -0.755

PM7_COSMO_Area_square_ang 435.86

PM7_COSMO_Volue_cubic_ang 558.94

PM7_Electron_Affinity_ev 0.755

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 8.007

PM7_Global_Hardness_ev 4.0035

PM7_Global_Softness_ev 0.24978144123891594

PM7_Chemical_Potential_ev -4.7585

PM7_Electronigativity_ev 4.7585

PM7_Back_Donation_Energy_ev -1.000875

PM7_Electrophilicity_ev 2.8279408330211067

OPENEYE_Name ~{N}-[[1-[(4-~{tert}-butylphenyl)methyl]triazol-4-yl]methyl]-1-isopropyl-indazole-4-carboxamide

SMILES c1cc(c2cnn(c2c1)C(C)C)C(=O)NCc3cn(nn3)Cc4ccc(cc4)C(C)(C)C

Canonical_SMILES O=C(c1cccc2c1cnn2C(C)C)NCc1nnn(c1)Cc1ccc(cc1)C(C)(C)C

InChI 1/C25H30N6O/c1-17(2)31-23-8-6-7-21(22(23)14-27-31)24(32)26-13-20-16-30(29-28-20)15-18-9-11-19(12-10-18)25(3,4)5/h6-12,14,16-17H,13,15H2,1-5H3,(H,26,32)/f/h26H

InChI_3D 1S/C25H30N6O/c1-17(2)31-23-8-6-7-21(22(23)14-27-31)24(32)26-13-20-16-30(29-28-20)15-18-9-11-19(12-10-18)25(3,4)5/h6-12,14,16-17H,13,15H2,1-5H3,(H,26,32)

AuxInfo 1/1/N:17,18,19,20,21,1,2,7,3,4,5,6,23,8,22,9,24,12,13,15,11,10,14,16,25,31,26,27,28,29,30,32/E:(1,2)(3,4,5)(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s8;s2d10;s3d4;s5d6;d7s10;d9;s11;;;;;;s12;s15;s17s18;s13s19s20s21;d8;s15;d27;s9s22s28;s14s24s26;s16s23;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s31;/rC:0,1.0058,0;;3.0067,-8.069,0;4.408,-7.046,0;3.5994,-8.8809,0;5.0007,-7.8579,0;.868,1.5137,0;2.6938,-.3126,0;2.5399,-4.5876,0;1.736,-.0013,0;.868,-.4979,0;3.414,-7.1557,0;4.5994,-8.7795,0;1.736,1.0058,0;1.732,-3.9984,0;.8674,-1.4979,0;3.9539,1.9588,0;2.0518,2.5769,0;4.8236,-10.7825,0;6.4389,-9.6033,0;6.2209,-11.0006,0;2.8244,-6.348,0;1.7326,-2.9984,0;3.0029,2.2678,0;5.6312,-10.1929,0;3.2858,.5022,0;.9223,-4.5877,0;1.2302,-5.5407,0;2.2348,-5.5404,0;2.6938,1.3168,0;1.7332,-1.9984,0;.0011,-1.9974,0;-.4337,1.2545,0;-.4327,-.2506,0;2.5095,-8.1217,0;4.6097,-6.5885,0;3.3957,-9.3376,0;5.4977,-7.8031,0;.868,2.0137,0;2.8483,-.7881,0;3.0153,-4.4326,0;3.7994,1.4833,0;4.1084,2.4343,0;4.4294,1.8043,0;2.2063,3.0524,0;1.8973,2.1014,0;1.5763,2.7314,0;4.5288,-10.3787,0;5.1184,-11.1864,0;4.4197,-11.0773,0;6.7337,-10.0071,0;6.1441,-9.1994,0;6.8428,-9.3085,0;5.817,-11.2954,0;6.6247,-10.7058,0;6.5157,-11.4044,0;2.4206,-6.6429,0;3.2282,-6.0532,0;1.2326,-2.9981,0;2.2326,-2.9987,0;3.1574,2.7434,0;2.1663,-1.7486,0;

Duplicates CHEMBL5194103

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194103.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194103.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194103.sdf

Formula	C₂₅H₃₀N₆O
MW	430.55
InChIKey	RNWXYQRSFOFZNN-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	4.8754
PSA	77.63
MR	126.691
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.66998
PM7_Total_Energy_ev	-4886.28032
PM7_Electronic_Energy_ev	-46713.59496
PM7_Dipole_Debye	5.70938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-0.755
PM7_COSMO_Area_square_ang	435.86
PM7_COSMO_Volue_cubic_ang	558.94
PM7_Electron_Affinity_ev	0.755
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	8.007
PM7_Global_Hardness_ev	4.0035
PM7_Global_Softness_ev	0.24978144123891594
PM7_Chemical_Potential_ev	-4.7585
PM7_Electronigativity_ev	4.7585
PM7_Back_Donation_Energy_ev	-1.000875
PM7_Electrophilicity_ev	2.8279408330211067
OPENEYE_Name	~{N}-[[1-[(4-~{tert}-butylphenyl)methyl]triazol-4-yl]methyl]-1-isopropyl-indazole-4-carboxamide
SMILES	c1cc(c2cnn(c2c1)C(C)C)C(=O)NCc3cn(nn3)Cc4ccc(cc4)C(C)(C)C
Canonical_SMILES	O=C(c1cccc2c1cnn2C(C)C)NCc1nnn(c1)Cc1ccc(cc1)C(C)(C)C
InChI	1/C25H30N6O/c1-17(2)31-23-8-6-7-21(22(23)14-27-31)24(32)26-13-20-16-30(29-28-20)15-18-9-11-19(12-10-18)25(3,4)5/h6-12,14,16-17H,13,15H2,1-5H3,(H,26,32)/f/h26H
InChI_3D	1S/C25H30N6O/c1-17(2)31-23-8-6-7-21(22(23)14-27-31)24(32)26-13-20-16-30(29-28-20)15-18-9-11-19(12-10-18)25(3,4)5/h6-12,14,16-17H,13,15H2,1-5H3,(H,26,32)
AuxInfo	1/1/N:17,18,19,20,21,1,2,7,3,4,5,6,23,8,22,9,24,12,13,15,11,10,14,16,25,31,26,27,28,29,30,32/E:(1,2)(3,4,5)(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s8;s2d10;s3d4;s5d6;d7s10;d9;s11;;;;;;s12;s15;s17s18;s13s19s20s21;d8;s15;d27;s9s22s28;s14s24s26;s16s23;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s31;/rC:0,1.0058,0;;3.0067,-8.069,0;4.408,-7.046,0;3.5994,-8.8809,0;5.0007,-7.8579,0;.868,1.5137,0;2.6938,-.3126,0;2.5399,-4.5876,0;1.736,-.0013,0;.868,-.4979,0;3.414,-7.1557,0;4.5994,-8.7795,0;1.736,1.0058,0;1.732,-3.9984,0;.8674,-1.4979,0;3.9539,1.9588,0;2.0518,2.5769,0;4.8236,-10.7825,0;6.4389,-9.6033,0;6.2209,-11.0006,0;2.8244,-6.348,0;1.7326,-2.9984,0;3.0029,2.2678,0;5.6312,-10.1929,0;3.2858,.5022,0;.9223,-4.5877,0;1.2302,-5.5407,0;2.2348,-5.5404,0;2.6938,1.3168,0;1.7332,-1.9984,0;.0011,-1.9974,0;-.4337,1.2545,0;-.4327,-.2506,0;2.5095,-8.1217,0;4.6097,-6.5885,0;3.3957,-9.3376,0;5.4977,-7.8031,0;.868,2.0137,0;2.8483,-.7881,0;3.0153,-4.4326,0;3.7994,1.4833,0;4.1084,2.4343,0;4.4294,1.8043,0;2.2063,3.0524,0;1.8973,2.1014,0;1.5763,2.7314,0;4.5288,-10.3787,0;5.1184,-11.1864,0;4.4197,-11.0773,0;6.7337,-10.0071,0;6.1441,-9.1994,0;6.8428,-9.3085,0;5.817,-11.2954,0;6.6247,-10.7058,0;6.5157,-11.4044,0;2.4206,-6.6429,0;3.2282,-6.0532,0;1.2326,-2.9981,0;2.2326,-2.9987,0;3.1574,2.7434,0;2.1663,-1.7486,0;
Duplicates	CHEMBL5194103
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194103.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194103.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194103.sdf