CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189487 (103695)

Formula C₉H₁₀N₄O

MW 190.2

InChIKey PQIOJSDFJAOESL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 0.9437

PSA 60.15

MR 50.9085

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.45165

PM7_Total_Energy_ev -2278.54007

PM7_Electronic_Energy_ev -13098.72753

PM7_Dipole_Debye 2.8782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.751

PM7_LUMO_Energy_ev -1.387

PM7_COSMO_Area_square_ang 216.96

PM7_COSMO_Volue_cubic_ang 221.62

PM7_Electron_Affinity_ev 1.387

PM7_Ionization_Energy_ev 9.751

PM7_Energy_Gap_ev 8.364

PM7_Global_Hardness_ev 4.182

PM7_Global_Softness_ev 0.2391200382592061

PM7_Chemical_Potential_ev -5.569

PM7_Electronigativity_ev 5.569

PM7_Back_Donation_Energy_ev -1.0455

PM7_Electrophilicity_ev 3.7080058584409374

OPENEYE_Name 1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)ethanone

SMILES c1c(nn2c1nnc(c2C)C(=O)C)C

Canonical_SMILES Cc1nn2c(c1)nnc(c2C)C(=O)C

InChI 1/C9H10N4O/c1-5-4-8-10-11-9(7(3)14)6(2)13(8)12-5/h4H,1-3H3

InChI_3D 1S/C9H10N4O/c1-5-4-8-10-11-9(7(3)14)6(2)13(8)12-5/h4H,1-3H3

AuxInfo 1/0/N:7,8,9,1,2,5,6,3,4,11,12,10,13,14/rA:24nCCCCCCCCCNNNNOHHHHHHHHHH/rB:s1;d1;;d4;s4;s2;s5;s6;d2;s3;s4d11;s3s5s10;d6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:2.6938,-1.3184,0;3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;-.8675,.4975,0;4.2858,-.5035,0;.868,1.5079,0;-1.732,-.005,0;2.6938,.311,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;-.8704,1.4975,0;2.8483,-1.7939,0;4.2858,-1.0035,0;4.2858,-.0035,0;4.7858,-.5035,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;-1.9833,.4272,0;-2.1643,-.2563,0;-1.4808,-.4373,0;

Duplicates ChEBI189487

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189487.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189487.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189487.sdf

Formula	C₉H₁₀N₄O
MW	190.2
InChIKey	PQIOJSDFJAOESL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	0.9437
PSA	60.15
MR	50.9085
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.45165
PM7_Total_Energy_ev	-2278.54007
PM7_Electronic_Energy_ev	-13098.72753
PM7_Dipole_Debye	2.8782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.751
PM7_LUMO_Energy_ev	-1.387
PM7_COSMO_Area_square_ang	216.96
PM7_COSMO_Volue_cubic_ang	221.62
PM7_Electron_Affinity_ev	1.387
PM7_Ionization_Energy_ev	9.751
PM7_Energy_Gap_ev	8.364
PM7_Global_Hardness_ev	4.182
PM7_Global_Softness_ev	0.2391200382592061
PM7_Chemical_Potential_ev	-5.569
PM7_Electronigativity_ev	5.569
PM7_Back_Donation_Energy_ev	-1.0455
PM7_Electrophilicity_ev	3.7080058584409374
OPENEYE_Name	1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)ethanone
SMILES	c1c(nn2c1nnc(c2C)C(=O)C)C
Canonical_SMILES	Cc1nn2c(c1)nnc(c2C)C(=O)C
InChI	1/C9H10N4O/c1-5-4-8-10-11-9(7(3)14)6(2)13(8)12-5/h4H,1-3H3
InChI_3D	1S/C9H10N4O/c1-5-4-8-10-11-9(7(3)14)6(2)13(8)12-5/h4H,1-3H3
AuxInfo	1/0/N:7,8,9,1,2,5,6,3,4,11,12,10,13,14/rA:24nCCCCCCCCCNNNNOHHHHHHHHHH/rB:s1;d1;;d4;s4;s2;s5;s6;d2;s3;s4d11;s3s5s10;d6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:2.6938,-1.3184,0;3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;-.8675,.4975,0;4.2858,-.5035,0;.868,1.5079,0;-1.732,-.005,0;2.6938,.311,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;-.8704,1.4975,0;2.8483,-1.7939,0;4.2858,-1.0035,0;4.2858,-.0035,0;4.7858,-.5035,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;-1.9833,.4272,0;-2.1643,-.2563,0;-1.4808,-.4373,0;
Duplicates	ChEBI189487
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189487.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189487.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189487.sdf