CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2030_t0 (444)

Formula C₄H₆N₄O

MW 126.12

InChIKey DVNYTAVYBRSTGK-BTWXMGOJNA-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 -1.55

logP 0.3723

PSA 97.79

MR 31.087

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.74567

PM7_Total_Energy_ev -1612.36138

PM7_Electronic_Energy_ev -7129.98966

PM7_Dipole_Debye 5.47068

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev 0.469

PM7_COSMO_Area_square_ang 148.4

PM7_COSMO_Volue_cubic_ang 139.33

PM7_Electron_Affinity_ev -0.469

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 9.204

PM7_Global_Hardness_ev 4.602

PM7_Global_Softness_ev 0.21729682746631898

PM7_Chemical_Potential_ev -4.133

PM7_Electronigativity_ev 4.133

PM7_Back_Donation_Energy_ev -1.1505

PM7_Electrophilicity_ev 1.8558984137331596

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

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

Canonical_SMILES NC(=O)c1nc[nH]c1N

InChI 1/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)/f/h8H,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;d1s2;s1s3;s3;s4;d4;s1;s6;s7;s7;s8;s8;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-.1833,-1.7223,0;-1.5832,-.7024,0;1.7888,1.1058,0;.4999,2.0426,0;-1.6291,.9258,0;-1.3618,1.7496,0;.3139,-1.7752,0;-.4778,-2.1264,0;

Duplicates ChEBI2030_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2030_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2030_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2030_t0.sdf

Formula	C₄H₆N₄O
MW	126.12
InChIKey	DVNYTAVYBRSTGK-BTWXMGOJNA-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	-1.55
logP	0.3723
PSA	97.79
MR	31.087
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.74567
PM7_Total_Energy_ev	-1612.36138
PM7_Electronic_Energy_ev	-7129.98966
PM7_Dipole_Debye	5.47068
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	0.469
PM7_COSMO_Area_square_ang	148.4
PM7_COSMO_Volue_cubic_ang	139.33
PM7_Electron_Affinity_ev	-0.469
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	9.204
PM7_Global_Hardness_ev	4.602
PM7_Global_Softness_ev	0.21729682746631898
PM7_Chemical_Potential_ev	-4.133
PM7_Electronigativity_ev	4.133
PM7_Back_Donation_Energy_ev	-1.1505
PM7_Electrophilicity_ev	1.8558984137331596
OPENEYE_Name	5-amino-1~{H}-imidazole-4-carboxamide
SMILES	c1nc(c([nH]1)N)C(=O)N
Canonical_SMILES	NC(=O)c1nc[nH]c1N
InChI	1/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)/f/h8H,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;d1s2;s1s3;s3;s4;d4;s1;s6;s7;s7;s8;s8;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-.1833,-1.7223,0;-1.5832,-.7024,0;1.7888,1.1058,0;.4999,2.0426,0;-1.6291,.9258,0;-1.3618,1.7496,0;.3139,-1.7752,0;-.4778,-2.1264,0;
Duplicates	ChEBI2030_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2030_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2030_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2030_t0.sdf