CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38965 (12574)

Formula C₈H₇N₃O

MW 161.16

InChIKey QCDMYEHBRNFUQG-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 0.5606

PSA 50.68

MR 44.1847

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.25994

PM7_Total_Energy_ev -1928.72171

PM7_Electronic_Energy_ev -9799.63754

PM7_Dipole_Debye 8.46508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.093

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 184.61

PM7_COSMO_Volue_cubic_ang 183.5

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 9.093

PM7_Energy_Gap_ev 7.955

PM7_Global_Hardness_ev 3.9775

PM7_Global_Softness_ev 0.251414204902577

PM7_Chemical_Potential_ev -5.1155

PM7_Electronigativity_ev 5.1155

PM7_Back_Donation_Energy_ev -0.994375

PM7_Electrophilicity_ev 3.2895462287869264

OPENEYE_Name 2-phenyl-1~{H}-1,2,4-triazol-5-one

SMILES c1ccc(cc1)n2cnc(=O)[nH]2

Canonical_SMILES O=c1ncn([nH]1)c1ccccc1

InChI 1/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)/f/h10H

InChI_3D 1S/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,10,11,12/E:(2,3)(4,5)/F:m/E:m/rA:19nCCCCCCCCNNNOHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s8;s6s7s10;d8;s1;s2;s3;s4;s5;s7;s10;/rC:3.1762,1.878,0;2.9697,.8996,0;2.4359,2.5504,0;2.0133,.5903,0;1.4794,2.2411,0;1.2633,1.2595,0;;-1.308,.9518,0;-1.0015,0,0;-.5007,1.5426,0;.3118,.9518,0;-2.2592,1.2604,0;3.6519,2.0319,0;3.3413,.565,0;2.5412,3.0392,0;1.9101,.101,0;1.1093,2.5773,0;.2934,-.4049,0;-.5015,2.0426,0;

Duplicates ChEBI38965;ChEBI38966_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38965.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38965.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38965.sdf

Formula	C₈H₇N₃O
MW	161.16
InChIKey	QCDMYEHBRNFUQG-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	0.5606
PSA	50.68
MR	44.1847
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.25994
PM7_Total_Energy_ev	-1928.72171
PM7_Electronic_Energy_ev	-9799.63754
PM7_Dipole_Debye	8.46508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.093
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	184.61
PM7_COSMO_Volue_cubic_ang	183.5
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	9.093
PM7_Energy_Gap_ev	7.955
PM7_Global_Hardness_ev	3.9775
PM7_Global_Softness_ev	0.251414204902577
PM7_Chemical_Potential_ev	-5.1155
PM7_Electronigativity_ev	5.1155
PM7_Back_Donation_Energy_ev	-0.994375
PM7_Electrophilicity_ev	3.2895462287869264
OPENEYE_Name	2-phenyl-1~{H}-1,2,4-triazol-5-one
SMILES	c1ccc(cc1)n2cnc(=O)[nH]2
Canonical_SMILES	O=c1ncn([nH]1)c1ccccc1
InChI	1/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)/f/h10H
InChI_3D	1S/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,10,11,12/E:(2,3)(4,5)/F:m/E:m/rA:19nCCCCCCCCNNNOHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s8;s6s7s10;d8;s1;s2;s3;s4;s5;s7;s10;/rC:3.1762,1.878,0;2.9697,.8996,0;2.4359,2.5504,0;2.0133,.5903,0;1.4794,2.2411,0;1.2633,1.2595,0;;-1.308,.9518,0;-1.0015,0,0;-.5007,1.5426,0;.3118,.9518,0;-2.2592,1.2604,0;3.6519,2.0319,0;3.3413,.565,0;2.5412,3.0392,0;1.9101,.101,0;1.1093,2.5773,0;.2934,-.4049,0;-.5015,2.0426,0;
Duplicates	ChEBI38965;ChEBI38966_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38965.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38965.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38965.sdf