CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183343 (98158)

Formula C₁₀H₁₁N₃O₂

MW 205.22

InChIKey HILMWKSRCNIMJD-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 0.784

PSA 59.91

MR 56.0377

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.09533

PM7_Total_Energy_ev -2524.57136

PM7_Electronic_Energy_ev -14365.50112

PM7_Dipole_Debye 4.40235

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -0.525

PM7_COSMO_Area_square_ang 233.58

PM7_COSMO_Volue_cubic_ang 237.12

PM7_Electron_Affinity_ev 0.525

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -4.652

PM7_Electronigativity_ev 4.652

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 2.6218929004119214

OPENEYE_Name 5-(4-methoxyphenyl)-2-methyl-4~{H}-1,2,4-triazol-3-one

SMILES c1cc(ccc1c2nn(c(=O)[nH]2)C)OC

Canonical_SMILES COc1ccc(cc1)c1nn(c(=O)[nH]1)C

InChI 1/C10H11N3O2/c1-13-10(14)11-9(12-13)7-3-5-8(15-2)6-4-7/h3-6H,1-2H3,(H,11,12,14)/f/h11H

InChI_3D 1S/C10H11N3O2/c1-13-10(14)11-9(12-13)7-3-5-8(15-2)6-4-7/h3-6H,1-2H3,(H,11,12,14)

AuxInfo 1/1/N:9,10,1,2,3,4,5,6,7,8,12,11,13,14,15/E:(3,4)(5,6)/F:m/E:m/rA:26nCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;d7;s7s8;s8s9s11;d8;s6s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s12;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;-.5022,2.5426,0;3.348,-3.144,0;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;-2.2592,1.2604,0;2.3533,-3.2473,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;-1.0022,2.5418,0;-.0022,2.5434,0;-.503,3.0426,0;3.2963,-2.6467,0;3.3996,-3.6413,0;3.8453,-3.0923,0;-1.2959,-.4041,0;

Duplicates ChEBI183343

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183343.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183343.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183343.sdf

Formula	C₁₀H₁₁N₃O₂
MW	205.22
InChIKey	HILMWKSRCNIMJD-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	0.784
PSA	59.91
MR	56.0377
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.09533
PM7_Total_Energy_ev	-2524.57136
PM7_Electronic_Energy_ev	-14365.50112
PM7_Dipole_Debye	4.40235
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-0.525
PM7_COSMO_Area_square_ang	233.58
PM7_COSMO_Volue_cubic_ang	237.12
PM7_Electron_Affinity_ev	0.525
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-4.652
PM7_Electronigativity_ev	4.652
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	2.6218929004119214
OPENEYE_Name	5-(4-methoxyphenyl)-2-methyl-4~{H}-1,2,4-triazol-3-one
SMILES	c1cc(ccc1c2nn(c(=O)[nH]2)C)OC
Canonical_SMILES	COc1ccc(cc1)c1nn(c(=O)[nH]1)C
InChI	1/C10H11N3O2/c1-13-10(14)11-9(12-13)7-3-5-8(15-2)6-4-7/h3-6H,1-2H3,(H,11,12,14)/f/h11H
InChI_3D	1S/C10H11N3O2/c1-13-10(14)11-9(12-13)7-3-5-8(15-2)6-4-7/h3-6H,1-2H3,(H,11,12,14)
AuxInfo	1/1/N:9,10,1,2,3,4,5,6,7,8,12,11,13,14,15/E:(3,4)(5,6)/F:m/E:m/rA:26nCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;d7;s7s8;s8s9s11;d8;s6s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s12;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;-.5022,2.5426,0;3.348,-3.144,0;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;-2.2592,1.2604,0;2.3533,-3.2473,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;-1.0022,2.5418,0;-.0022,2.5434,0;-.503,3.0426,0;3.2963,-2.6467,0;3.3996,-3.6413,0;3.8453,-3.0923,0;-1.2959,-.4041,0;
Duplicates	ChEBI183343
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183343.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183343.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183343.sdf