CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180482_t0 (96310)

Formula C₃H₄N₄O

MW 112.09

InChIKey ZEWJFUNFEABPGL-YXELXWKRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.17

logP -0.3961

PSA 84.66

MR 24.4776

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.83248

PM7_Total_Energy_ev -1461.62665

PM7_Electronic_Energy_ev -5812.39981

PM7_Dipole_Debye 5.46316

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.293

PM7_LUMO_Energy_ev -0.456

PM7_COSMO_Area_square_ang 132.5

PM7_COSMO_Volue_cubic_ang 119.91

PM7_Electron_Affinity_ev 0.456

PM7_Ionization_Energy_ev 10.293

PM7_Energy_Gap_ev 9.837

PM7_Global_Hardness_ev 4.9185

PM7_Global_Softness_ev 0.20331401850157568

PM7_Chemical_Potential_ev -5.3745

PM7_Electronigativity_ev 5.3745

PM7_Back_Donation_Energy_ev -1.229625

PM7_Electrophilicity_ev 2.9363881518755717

OPENEYE_Name 1~{H}-1,2,4-triazole-3-carboxamide

SMILES c1nc(n[nH]1)C(=O)N

Canonical_SMILES NC(=O)c1n[nH]cn1

InChI 1/C3H4N4O/c4-2(8)3-5-1-6-7-3/h1H,(H2,4,8)(H,5,6,7)/f/h6H,4H2

InChI_3D 1S/C3H4N4O/c4-2(8)3-5-1-6-7-3/h1H,(H2,4,8)(H,5,6,7)

AuxInfo 1/1/N:1,3,2,7,4,6,5,8/F:m/rA:12nCCCNNNNOHHHH/rB:;s2;d1s2;d2;s1s5;s3;d3;s1;s6;s7;s7;/rC:;1.308,-.9518,0;1.8948,-1.7615,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;2.8895,-1.6582,0;1.487,-2.6746,0;-.4756,.1543,0;.8065,1.0908,0;3.0934,-1.2017,0;3.1829,-2.0631,0;

Duplicates ChEBI180482_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180482_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180482_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180482_t0.sdf

Formula	C₃H₄N₄O
MW	112.09
InChIKey	ZEWJFUNFEABPGL-YXELXWKRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.17
logP	-0.3961
PSA	84.66
MR	24.4776
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.83248
PM7_Total_Energy_ev	-1461.62665
PM7_Electronic_Energy_ev	-5812.39981
PM7_Dipole_Debye	5.46316
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.293
PM7_LUMO_Energy_ev	-0.456
PM7_COSMO_Area_square_ang	132.5
PM7_COSMO_Volue_cubic_ang	119.91
PM7_Electron_Affinity_ev	0.456
PM7_Ionization_Energy_ev	10.293
PM7_Energy_Gap_ev	9.837
PM7_Global_Hardness_ev	4.9185
PM7_Global_Softness_ev	0.20331401850157568
PM7_Chemical_Potential_ev	-5.3745
PM7_Electronigativity_ev	5.3745
PM7_Back_Donation_Energy_ev	-1.229625
PM7_Electrophilicity_ev	2.9363881518755717
OPENEYE_Name	1~{H}-1,2,4-triazole-3-carboxamide
SMILES	c1nc(n[nH]1)C(=O)N
Canonical_SMILES	NC(=O)c1n[nH]cn1
InChI	1/C3H4N4O/c4-2(8)3-5-1-6-7-3/h1H,(H2,4,8)(H,5,6,7)/f/h6H,4H2
InChI_3D	1S/C3H4N4O/c4-2(8)3-5-1-6-7-3/h1H,(H2,4,8)(H,5,6,7)
AuxInfo	1/1/N:1,3,2,7,4,6,5,8/F:m/rA:12nCCCNNNNOHHHH/rB:;s2;d1s2;d2;s1s5;s3;d3;s1;s6;s7;s7;/rC:;1.308,-.9518,0;1.8948,-1.7615,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;2.8895,-1.6582,0;1.487,-2.6746,0;-.4756,.1543,0;.8065,1.0908,0;3.0934,-1.2017,0;3.1829,-2.0631,0;
Duplicates	ChEBI180482_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180482_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180482_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180482_t0.sdf