CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180482_t1 (96311)

Formula C₃H₄N₄O

MW 112.09

InChIKey ZEWJFUNFEABPGL-VUIBCSDUNA-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 15.72713

PM7_Total_Energy_ev -1461.72082

PM7_Electronic_Energy_ev -5844.99551

PM7_Dipole_Debye 1.35978

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.794

PM7_LUMO_Energy_ev -0.855

PM7_COSMO_Area_square_ang 132.38

PM7_COSMO_Volue_cubic_ang 120.55

PM7_Electron_Affinity_ev 0.855

PM7_Ionization_Energy_ev 10.794

PM7_Energy_Gap_ev 9.939

PM7_Global_Hardness_ev 4.9695

PM7_Global_Softness_ev 0.20122748767481638

PM7_Chemical_Potential_ev -5.8245

PM7_Electronigativity_ev 5.8245

PM7_Back_Donation_Energy_ev -1.242375

PM7_Electrophilicity_ev 3.4133011620887412

OPENEYE_Name 1~{H}-1,2,4-triazole-5-carboxamide

SMILES c1nc([nH]n1)C(=O)N

Canonical_SMILES NC(=O)c1ncn[nH]1

InChI 1/C3H4N4O/c4-2(8)3-5-1-6-7-3/h1H,(H2,4,8)(H,5,6,7)/f/h7H,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;s1d2;s2;d1s5;s3;d3;s1;s5;s7;s7;/rC:;-1.308,.9518,0;-2.2592,1.2604,0;-1.0015,0,0;-.5007,1.5426,0;.3118,.9518,0;-2.4675,2.2385,0;-3.0021,.591,0;.2934,-.4049,0;-.5015,2.0426,0;-2.0961,2.5732,0;-2.9431,2.3928,0;

Duplicates ChEBI180482_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180482_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180482_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180482_t1.sdf

Formula	C₃H₄N₄O
MW	112.09
InChIKey	ZEWJFUNFEABPGL-VUIBCSDUNA-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	15.72713
PM7_Total_Energy_ev	-1461.72082
PM7_Electronic_Energy_ev	-5844.99551
PM7_Dipole_Debye	1.35978
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.794
PM7_LUMO_Energy_ev	-0.855
PM7_COSMO_Area_square_ang	132.38
PM7_COSMO_Volue_cubic_ang	120.55
PM7_Electron_Affinity_ev	0.855
PM7_Ionization_Energy_ev	10.794
PM7_Energy_Gap_ev	9.939
PM7_Global_Hardness_ev	4.9695
PM7_Global_Softness_ev	0.20122748767481638
PM7_Chemical_Potential_ev	-5.8245
PM7_Electronigativity_ev	5.8245
PM7_Back_Donation_Energy_ev	-1.242375
PM7_Electrophilicity_ev	3.4133011620887412
OPENEYE_Name	1~{H}-1,2,4-triazole-5-carboxamide
SMILES	c1nc([nH]n1)C(=O)N
Canonical_SMILES	NC(=O)c1ncn[nH]1
InChI	1/C3H4N4O/c4-2(8)3-5-1-6-7-3/h1H,(H2,4,8)(H,5,6,7)/f/h7H,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;s1d2;s2;d1s5;s3;d3;s1;s5;s7;s7;/rC:;-1.308,.9518,0;-2.2592,1.2604,0;-1.0015,0,0;-.5007,1.5426,0;.3118,.9518,0;-2.4675,2.2385,0;-3.0021,.591,0;.2934,-.4049,0;-.5015,2.0426,0;-2.0961,2.5732,0;-2.9431,2.3928,0;
Duplicates	ChEBI180482_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180482_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180482_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180482_t1.sdf