CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2030_t1 (445)

Formula C₄H₆N₄O

MW 126.12

InChIKey DVNYTAVYBRSTGK-KOOMONESNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.21

logP 0.3723

PSA 97.79

MR 31.087

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.45038

PM7_Total_Energy_ev -1612.17985

PM7_Electronic_Energy_ev -7160.86363

PM7_Dipole_Debye 4.3851

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.549

PM7_LUMO_Energy_ev -0.028

PM7_COSMO_Area_square_ang 146.83

PM7_COSMO_Volue_cubic_ang 138.08

PM7_Electron_Affinity_ev 0.028

PM7_Ionization_Energy_ev 8.549

PM7_Energy_Gap_ev 8.521

PM7_Global_Hardness_ev 4.2605

PM7_Global_Softness_ev 0.23471423541837813

PM7_Chemical_Potential_ev -4.2885

PM7_Electronigativity_ev 4.2885

PM7_Back_Donation_Energy_ev -1.065125

PM7_Electrophilicity_ev 2.158342007980284

OPENEYE_Name 4-amino-1~{H}-imidazole-5-carboxamide

SMILES c1[nH]c(c(n1)N)C(=O)N

Canonical_SMILES NC(=O)c1[nH]cnc1N

InChI 1/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)/f/h7H,6H2

InChI_3D 1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9/F:m/rA:15nCCCCNNNNOHHHHHH/rB:;d2;s2;s1s2;d1s3;s3;s4;d4;s1;s5;s7;s7;s8;s8;/rC:1.6196,0,0;;.3065,-.9519,0;-.9512,.3087,0;.8072,.5907,0;1.3079,-.9519,0;-.2824,-1.7601,0;-1.6941,-.3608,0;-1.1595,1.2867,0;2.0953,.1539,0;.8064,1.0907,0;-.0796,-2.2172,0;-.7795,-1.7072,0;-1.5899,-.8498,0;-2.1697,-.2064,0;

Duplicates ChEBI2030_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2030_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2030_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2030_t1.sdf

Formula	C₄H₆N₄O
MW	126.12
InChIKey	DVNYTAVYBRSTGK-KOOMONESNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.21
logP	0.3723
PSA	97.79
MR	31.087
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.45038
PM7_Total_Energy_ev	-1612.17985
PM7_Electronic_Energy_ev	-7160.86363
PM7_Dipole_Debye	4.3851
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.549
PM7_LUMO_Energy_ev	-0.028
PM7_COSMO_Area_square_ang	146.83
PM7_COSMO_Volue_cubic_ang	138.08
PM7_Electron_Affinity_ev	0.028
PM7_Ionization_Energy_ev	8.549
PM7_Energy_Gap_ev	8.521
PM7_Global_Hardness_ev	4.2605
PM7_Global_Softness_ev	0.23471423541837813
PM7_Chemical_Potential_ev	-4.2885
PM7_Electronigativity_ev	4.2885
PM7_Back_Donation_Energy_ev	-1.065125
PM7_Electrophilicity_ev	2.158342007980284
OPENEYE_Name	4-amino-1~{H}-imidazole-5-carboxamide
SMILES	c1[nH]c(c(n1)N)C(=O)N
Canonical_SMILES	NC(=O)c1[nH]cnc1N
InChI	1/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)/f/h7H,6H2
InChI_3D	1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9/F:m/rA:15nCCCCNNNNOHHHHHH/rB:;d2;s2;s1s2;d1s3;s3;s4;d4;s1;s5;s7;s7;s8;s8;/rC:1.6196,0,0;;.3065,-.9519,0;-.9512,.3087,0;.8072,.5907,0;1.3079,-.9519,0;-.2824,-1.7601,0;-1.6941,-.3608,0;-1.1595,1.2867,0;2.0953,.1539,0;.8064,1.0907,0;-.0796,-2.2172,0;-.7795,-1.7072,0;-1.5899,-.8498,0;-2.1697,-.2064,0;
Duplicates	ChEBI2030_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2030_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2030_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2030_t1.sdf