CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183774 (98561)

Formula C₁₄H₁₃N₃

MW 223.28

InChIKey AZWWKRAUFGDLEV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 3.0131

PSA 30.19

MR 68.355

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.45366

PM7_Total_Energy_ev -2452.13996

PM7_Electronic_Energy_ev -15873.78495

PM7_Dipole_Debye 3.08668

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -0.663

PM7_COSMO_Area_square_ang 260.84

PM7_COSMO_Volue_cubic_ang 274.17

PM7_Electron_Affinity_ev 0.663

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 8.374

PM7_Global_Hardness_ev 4.187

PM7_Global_Softness_ev 0.23883448770002388

PM7_Chemical_Potential_ev -4.85

PM7_Electronigativity_ev 4.85

PM7_Back_Donation_Energy_ev -1.04675

PM7_Electrophilicity_ev 2.808992118461906

OPENEYE_Name 5,7-dimethyl-2-phenyl-pyrazolo[1,5-a]pyrimidine

SMILES c1ccc(cc1)c2cc3nc(cc(n3n2)C)C

Canonical_SMILES Cc1cc(C)n2c(n1)cc(n2)c1ccccc1

InChI 1/C14H13N3/c1-10-8-11(2)17-14(15-10)9-13(16-17)12-6-4-3-5-7-12/h3-9H,1-2H3

InChI_3D 1S/C14H13N3/c1-10-8-11(2)17-14(15-10)9-13(16-17)12-6-4-3-5-7-12/h3-9H,1-2H3

AuxInfo 1/0/N:14,13,1,2,3,4,5,10,6,12,11,7,8,9,16,15,17/E:(4,5)(6,7)/rA:30nCCCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6s7;d6;;d10;s10;s11;s12;d8;s9d12;s9s11s15;s1;s2;s3;s4;s5;s6;s10;s13;s13;s13;s14;s14;s14;/rC:6.2962,-.5034,0;5.7988,-1.371,0;5.7986,.364,0;4.7936,-1.371,0;4.7934,.364,0;2.6938,-1.3184,0;4.2858,-.5035,0;3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;.868,1.5079,0;-.8653,-1.507,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;6.7962,-.5034,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;2.8483,-1.7939,0;-.4337,.2487,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;

Duplicates ChEBI183774

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183774.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183774.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183774.sdf

Formula	C₁₄H₁₃N₃
MW	223.28
InChIKey	AZWWKRAUFGDLEV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	3.0131
PSA	30.19
MR	68.355
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.45366
PM7_Total_Energy_ev	-2452.13996
PM7_Electronic_Energy_ev	-15873.78495
PM7_Dipole_Debye	3.08668
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-0.663
PM7_COSMO_Area_square_ang	260.84
PM7_COSMO_Volue_cubic_ang	274.17
PM7_Electron_Affinity_ev	0.663
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	8.374
PM7_Global_Hardness_ev	4.187
PM7_Global_Softness_ev	0.23883448770002388
PM7_Chemical_Potential_ev	-4.85
PM7_Electronigativity_ev	4.85
PM7_Back_Donation_Energy_ev	-1.04675
PM7_Electrophilicity_ev	2.808992118461906
OPENEYE_Name	5,7-dimethyl-2-phenyl-pyrazolo[1,5-a]pyrimidine
SMILES	c1ccc(cc1)c2cc3nc(cc(n3n2)C)C
Canonical_SMILES	Cc1cc(C)n2c(n1)cc(n2)c1ccccc1
InChI	1/C14H13N3/c1-10-8-11(2)17-14(15-10)9-13(16-17)12-6-4-3-5-7-12/h3-9H,1-2H3
InChI_3D	1S/C14H13N3/c1-10-8-11(2)17-14(15-10)9-13(16-17)12-6-4-3-5-7-12/h3-9H,1-2H3
AuxInfo	1/0/N:14,13,1,2,3,4,5,10,6,12,11,7,8,9,16,15,17/E:(4,5)(6,7)/rA:30nCCCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6s7;d6;;d10;s10;s11;s12;d8;s9d12;s9s11s15;s1;s2;s3;s4;s5;s6;s10;s13;s13;s13;s14;s14;s14;/rC:6.2962,-.5034,0;5.7988,-1.371,0;5.7986,.364,0;4.7936,-1.371,0;4.7934,.364,0;2.6938,-1.3184,0;4.2858,-.5035,0;3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;.868,1.5079,0;-.8653,-1.507,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;6.7962,-.5034,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;2.8483,-1.7939,0;-.4337,.2487,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;
Duplicates	ChEBI183774
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183774.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183774.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183774.sdf