CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198110 (2541019)

Formula C₁₂H₁₂N₆O₂

MW 272.27

InChIKey NBNVJYCFYDUZGD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP -0.1674

PSA 101.88

MR 68.5316

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.87751

PM7_Total_Energy_ev -3339.9396

PM7_Electronic_Energy_ev -21107.56657

PM7_Dipole_Debye 5.86025

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.822

PM7_LUMO_Energy_ev -1.434

PM7_COSMO_Area_square_ang 291.5

PM7_COSMO_Volue_cubic_ang 301.93

PM7_Electron_Affinity_ev 1.434

PM7_Ionization_Energy_ev 9.822

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -5.628

PM7_Electronigativity_ev 5.628

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 3.776154506437768

OPENEYE_Name [1-[3-[4-(hydroxymethyl)triazol-1-yl]phenyl]triazol-4-yl]methanol

SMILES c1cc(cc(c1)n2cc(nn2)CO)n3cc(nn3)CO

Canonical_SMILES OCc1nnn(c1)c1cccc(c1)n1nnc(c1)CO

InChI 1/C12H12N6O2/c19-7-9-5-17(15-13-9)11-2-1-3-12(4-11)18-6-10(8-20)14-16-18/h1-6,19-20H,7-8H2

InChI_3D 1S/C12H12N6O2/c19-7-9-5-17(15-13-9)11-2-1-3-12(4-11)18-6-10(8-20)14-16-18/h1-6,19-20H,7-8H2

AuxInfo 1/0/N:1,2,3,4,5,6,11,12,9,10,7,8,13,14,15,16,17,18,19,20/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:32nCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5;d6;s9;s10;s9;s10;d13;d14;s5s7s15;s6s8s16;s11;s12;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s19;s20;/rC:-.0662,3.0908,0;-.0603,2.0907,0;.8028,3.596,0;1.6748,2.096,0;;3.4581,3.2013,0;.8058,1.5908,0;1.6777,3.1011,0;.3065,-.9518,0;4.1281,3.9436,0;-.2823,-1.76,0;5.1226,3.8392,0;1.308,-.9518,0;3.6261,4.8102,0;1.6198,0,0;2.6462,4.6029,0;.8073,.5908,0;2.5423,3.6037,0;-.8712,-2.5683,0;6.1172,3.7348,0;-.5003,3.3388,0;-.4926,1.8395,0;.7999,4.0959,0;2.1078,1.846,0;-.4756,.1543,0;3.563,2.7124,0;.1218,-2.0545,0;-.6865,-1.4656,0;5.1748,4.3365,0;5.0704,3.3419,0;-.6684,-3.0253,0;6.411,4.1394,0;

Duplicates CHEMBL5198110

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198110.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198110.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198110.sdf

Formula	C₁₂H₁₂N₆O₂
MW	272.27
InChIKey	NBNVJYCFYDUZGD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	-0.1674
PSA	101.88
MR	68.5316
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.87751
PM7_Total_Energy_ev	-3339.9396
PM7_Electronic_Energy_ev	-21107.56657
PM7_Dipole_Debye	5.86025
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.822
PM7_LUMO_Energy_ev	-1.434
PM7_COSMO_Area_square_ang	291.5
PM7_COSMO_Volue_cubic_ang	301.93
PM7_Electron_Affinity_ev	1.434
PM7_Ionization_Energy_ev	9.822
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-5.628
PM7_Electronigativity_ev	5.628
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	3.776154506437768
OPENEYE_Name	[1-[3-[4-(hydroxymethyl)triazol-1-yl]phenyl]triazol-4-yl]methanol
SMILES	c1cc(cc(c1)n2cc(nn2)CO)n3cc(nn3)CO
Canonical_SMILES	OCc1nnn(c1)c1cccc(c1)n1nnc(c1)CO
InChI	1/C12H12N6O2/c19-7-9-5-17(15-13-9)11-2-1-3-12(4-11)18-6-10(8-20)14-16-18/h1-6,19-20H,7-8H2
InChI_3D	1S/C12H12N6O2/c19-7-9-5-17(15-13-9)11-2-1-3-12(4-11)18-6-10(8-20)14-16-18/h1-6,19-20H,7-8H2
AuxInfo	1/0/N:1,2,3,4,5,6,11,12,9,10,7,8,13,14,15,16,17,18,19,20/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:32nCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5;d6;s9;s10;s9;s10;d13;d14;s5s7s15;s6s8s16;s11;s12;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s19;s20;/rC:-.0662,3.0908,0;-.0603,2.0907,0;.8028,3.596,0;1.6748,2.096,0;;3.4581,3.2013,0;.8058,1.5908,0;1.6777,3.1011,0;.3065,-.9518,0;4.1281,3.9436,0;-.2823,-1.76,0;5.1226,3.8392,0;1.308,-.9518,0;3.6261,4.8102,0;1.6198,0,0;2.6462,4.6029,0;.8073,.5908,0;2.5423,3.6037,0;-.8712,-2.5683,0;6.1172,3.7348,0;-.5003,3.3388,0;-.4926,1.8395,0;.7999,4.0959,0;2.1078,1.846,0;-.4756,.1543,0;3.563,2.7124,0;.1218,-2.0545,0;-.6865,-1.4656,0;5.1748,4.3365,0;5.0704,3.3419,0;-.6684,-3.0253,0;6.411,4.1394,0;
Duplicates	CHEMBL5198110
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198110.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198110.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198110.sdf