CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183771 (98557)

Formula C₈H₇N₅

MW 173.18

InChIKey RVRXHYVKYIGYKR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 2

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 0.58

logP 0.61278

PSA 66.87

MR 45.429

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.25705

PM7_Total_Energy_ev -2005.17695

PM7_Electronic_Energy_ev -10852.01389

PM7_Dipole_Debye 5.86484

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.997

PM7_LUMO_Energy_ev -1.758

PM7_COSMO_Area_square_ang 201.07

PM7_COSMO_Volue_cubic_ang 202.6

PM7_Electron_Affinity_ev 1.758

PM7_Ionization_Energy_ev 9.997

PM7_Energy_Gap_ev 8.239

PM7_Global_Hardness_ev 4.1195

PM7_Global_Softness_ev 0.24274790629930817

PM7_Chemical_Potential_ev -5.8775

PM7_Electronigativity_ev 5.8775

PM7_Back_Donation_Energy_ev -1.029875

PM7_Electrophilicity_ev 4.192863970142008

OPENEYE_Name 4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile

SMILES C(#N)c1c(n2c(cc(n2)C)nn1)C

Canonical_SMILES N#Cc1nnc2n(c1C)nc(c2)C

InChI 1/C8H7N5/c1-5-3-8-11-10-7(4-9)6(2)13(8)12-5/h3H,1-2H3

InChI_3D 1S/C8H7N5/c1-5-3-8-11-10-7(4-9)6(2)13(8)12-5/h3H,1-2H3

AuxInfo 1/0/N:7,8,2,1,3,6,5,4,9,12,11,10,13/rA:20nCCCCCCCCNNNNNHHHHHHH/rB:;s2;d2;s1;d5;s3;s6;t1;d3;s4;s5d11;s4s6s10;s2;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;4.2858,-.5035,0;.868,1.5079,0;-1.735,.995,0;2.6938,.311,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;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;

Duplicates ChEBI183771

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183771.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183771.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183771.sdf

Formula	C₈H₇N₅
MW	173.18
InChIKey	RVRXHYVKYIGYKR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	2
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	0.58
logP	0.61278
PSA	66.87
MR	45.429
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.25705
PM7_Total_Energy_ev	-2005.17695
PM7_Electronic_Energy_ev	-10852.01389
PM7_Dipole_Debye	5.86484
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.997
PM7_LUMO_Energy_ev	-1.758
PM7_COSMO_Area_square_ang	201.07
PM7_COSMO_Volue_cubic_ang	202.6
PM7_Electron_Affinity_ev	1.758
PM7_Ionization_Energy_ev	9.997
PM7_Energy_Gap_ev	8.239
PM7_Global_Hardness_ev	4.1195
PM7_Global_Softness_ev	0.24274790629930817
PM7_Chemical_Potential_ev	-5.8775
PM7_Electronigativity_ev	5.8775
PM7_Back_Donation_Energy_ev	-1.029875
PM7_Electrophilicity_ev	4.192863970142008
OPENEYE_Name	4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile
SMILES	C(#N)c1c(n2c(cc(n2)C)nn1)C
Canonical_SMILES	N#Cc1nnc2n(c1C)nc(c2)C
InChI	1/C8H7N5/c1-5-3-8-11-10-7(4-9)6(2)13(8)12-5/h3H,1-2H3
InChI_3D	1S/C8H7N5/c1-5-3-8-11-10-7(4-9)6(2)13(8)12-5/h3H,1-2H3
AuxInfo	1/0/N:7,8,2,1,3,6,5,4,9,12,11,10,13/rA:20nCCCCCCCCNNNNNHHHHHHH/rB:;s2;d2;s1;d5;s3;s6;t1;d3;s4;s5d11;s4s6s10;s2;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;4.2858,-.5035,0;.868,1.5079,0;-1.735,.995,0;2.6938,.311,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;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;
Duplicates	ChEBI183771
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183771.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183771.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183771.sdf