CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38966_t0 (12575)

Formula C₈H₇N₃O

MW 161.16

InChIKey QCDMYEHBRNFUQG-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 0.9729

PSA 50.94

MR 43.382

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.17552

PM7_Total_Energy_ev -1928.94293

PM7_Electronic_Energy_ev -9781.27949

PM7_Dipole_Debye 3.65166

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 185.22

PM7_COSMO_Volue_cubic_ang 182.67

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 8.507

PM7_Global_Hardness_ev 4.2535

PM7_Global_Softness_ev 0.23510050546608674

PM7_Chemical_Potential_ev -5.1575

PM7_Electronigativity_ev 5.1575

PM7_Back_Donation_Energy_ev -1.063375

PM7_Electrophilicity_ev 3.126813947337487

OPENEYE_Name 1-phenyl-1,2,4-triazol-3-ol

SMILES c1ccc(cc1)n2cnc(n2)O

Canonical_SMILES Oc1ncn(n1)c1ccccc1

InChI 1/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)/f/h12H

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:1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(4,5)/F:m/E:m/rA:19nCCCCCCCCNNNOHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6s8;d8;s6s7s10;s8;s1;s2;s3;s4;s5;s6;s12;/rC:.8027,3.6012,0;1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;;.8058,1.5908,0;1.308,-.9518,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;1.8948,-1.7615,0;.8019,4.1012,0;2.1032,3.3563,0;-.4971,3.3523,0;2.1066,1.8518,0;-.4959,1.8478,0;-.4756,.1543,0;2.3921,-1.7099,0;

Duplicates ChEBI38966_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38966_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38966_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38966_t0.sdf

Formula	C₈H₇N₃O
MW	161.16
InChIKey	QCDMYEHBRNFUQG-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	0.9729
PSA	50.94
MR	43.382
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.17552
PM7_Total_Energy_ev	-1928.94293
PM7_Electronic_Energy_ev	-9781.27949
PM7_Dipole_Debye	3.65166
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	185.22
PM7_COSMO_Volue_cubic_ang	182.67
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	8.507
PM7_Global_Hardness_ev	4.2535
PM7_Global_Softness_ev	0.23510050546608674
PM7_Chemical_Potential_ev	-5.1575
PM7_Electronigativity_ev	5.1575
PM7_Back_Donation_Energy_ev	-1.063375
PM7_Electrophilicity_ev	3.126813947337487
OPENEYE_Name	1-phenyl-1,2,4-triazol-3-ol
SMILES	c1ccc(cc1)n2cnc(n2)O
Canonical_SMILES	Oc1ncn(n1)c1ccccc1
InChI	1/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)/f/h12H
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:1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(4,5)/F:m/E:m/rA:19nCCCCCCCCNNNOHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6s8;d8;s6s7s10;s8;s1;s2;s3;s4;s5;s6;s12;/rC:.8027,3.6012,0;1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;;.8058,1.5908,0;1.308,-.9518,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;1.8948,-1.7615,0;.8019,4.1012,0;2.1032,3.3563,0;-.4971,3.3523,0;2.1066,1.8518,0;-.4959,1.8478,0;-.4756,.1543,0;2.3921,-1.7099,0;
Duplicates	ChEBI38966_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38966_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38966_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38966_t0.sdf