CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6791 (3054)

Formula C₁₀H₁₀N₄O

MW 202.22

InChIKey VHCNQEUWZYOAEV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 0.9087

PSA 73.8

MR 56.8364

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.82892

PM7_Total_Energy_ev -2401.39033

PM7_Electronic_Energy_ev -14089.76155

PM7_Dipole_Debye 3.13861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 225.52

PM7_COSMO_Volue_cubic_ang 235.47

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 8.474

PM7_Global_Hardness_ev 4.237

PM7_Global_Softness_ev 0.23601604909133822

PM7_Chemical_Potential_ev -5.292

PM7_Electronigativity_ev 5.292

PM7_Back_Donation_Energy_ev -1.05925

PM7_Electrophilicity_ev 3.3048458815199435

OPENEYE_Name 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one

SMILES c1ccc(cc1)c2c(=O)n(c(nn2)C)N

Canonical_SMILES Cc1nnc(c(=O)n1N)c1ccccc1

InChI 1/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3

InChI_3D 1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3

AuxInfo 1/0/N:10,1,2,3,4,5,9,6,7,8,14,12,11,13,15/E:(3,4)(5,6)/rA:25nCCCCCCCCCCNNNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;s9;d7;d9s11;s8s9;s13;d8;s1;s2;s3;s4;s5;s10;s10;s10;s14;s14;/rC:-2.6115,2.5027,0;-1.7484,3.0078,0;-2.6115,1.5027,0;-.8764,2.5077,0;-1.7395,1.0026,0;-.8675,1.5026,0;0,1.0052,0;;1.735,0,0;2.6003,-.5013,0;.8675,1.5129,0;1.735,1.0052,0;.8675,-.4975,0;.8675,-1.4975,0;-.8653,-.5013,0;-3.0453,2.7514,0;-1.7506,3.5078,0;-3.0441,1.252,0;-.4449,2.7603,0;-1.7395,.5026,0;2.8509,-.0686,0;2.3497,-.9339,0;3.0329,-.7519,0;.4345,-1.7475,0;1.3005,-1.7475,0;

Duplicates ChEBI6791

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6791.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6791.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6791.sdf

Formula	C₁₀H₁₀N₄O
MW	202.22
InChIKey	VHCNQEUWZYOAEV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	0.9087
PSA	73.8
MR	56.8364
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.82892
PM7_Total_Energy_ev	-2401.39033
PM7_Electronic_Energy_ev	-14089.76155
PM7_Dipole_Debye	3.13861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	225.52
PM7_COSMO_Volue_cubic_ang	235.47
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	8.474
PM7_Global_Hardness_ev	4.237
PM7_Global_Softness_ev	0.23601604909133822
PM7_Chemical_Potential_ev	-5.292
PM7_Electronigativity_ev	5.292
PM7_Back_Donation_Energy_ev	-1.05925
PM7_Electrophilicity_ev	3.3048458815199435
OPENEYE_Name	4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one
SMILES	c1ccc(cc1)c2c(=O)n(c(nn2)C)N
Canonical_SMILES	Cc1nnc(c(=O)n1N)c1ccccc1
InChI	1/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
InChI_3D	1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
AuxInfo	1/0/N:10,1,2,3,4,5,9,6,7,8,14,12,11,13,15/E:(3,4)(5,6)/rA:25nCCCCCCCCCCNNNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;s9;d7;d9s11;s8s9;s13;d8;s1;s2;s3;s4;s5;s10;s10;s10;s14;s14;/rC:-2.6115,2.5027,0;-1.7484,3.0078,0;-2.6115,1.5027,0;-.8764,2.5077,0;-1.7395,1.0026,0;-.8675,1.5026,0;0,1.0052,0;;1.735,0,0;2.6003,-.5013,0;.8675,1.5129,0;1.735,1.0052,0;.8675,-.4975,0;.8675,-1.4975,0;-.8653,-.5013,0;-3.0453,2.7514,0;-1.7506,3.5078,0;-3.0441,1.252,0;-.4449,2.7603,0;-1.7395,.5026,0;2.8509,-.0686,0;2.3497,-.9339,0;3.0329,-.7519,0;.4345,-1.7475,0;1.3005,-1.7475,0;
Duplicates	ChEBI6791
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6791.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6791.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6791.sdf