CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191898 (105618)

Formula C₇H₁₀N₂

MW 122.17

InChIKey GIMBKDZNMKTZMG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 1.6

PSA 25.78

MR 36.612

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.39212

PM7_Total_Energy_ev -1366.92522

PM7_Electronic_Energy_ev -6802.09074

PM7_Dipole_Debye 1.02098

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.191

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 166.09

PM7_COSMO_Volue_cubic_ang 164.66

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 10.191

PM7_Energy_Gap_ev 9.622

PM7_Global_Hardness_ev 4.811

PM7_Global_Softness_ev 0.20785699438786115

PM7_Chemical_Potential_ev -5.38

PM7_Electronigativity_ev 5.38

PM7_Back_Donation_Energy_ev -1.20275

PM7_Electrophilicity_ev 3.0081479941800042

OPENEYE_Name 2-isopropylpyrazine

SMILES c1cnc(cn1)C(C)C

Canonical_SMILES CC(c1nccnc1)C

InChI 1/C7H10N2/c1-6(2)7-5-8-3-4-9-7/h3-6H,1-2H3

InChI_3D 1S/C7H10N2/c1-6(2)7-5-8-3-4-9-7/h3-6H,1-2H3

AuxInfo 1/0/N:5,6,1,2,3,7,4,8,9/E:(1,2)/rA:19nCCCCCCCNNHHHHHHHHHH/rB:d1;;s3;;;s4s5s6;s1d3;s2d4;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.1048,2.3701,0;3.0998,.6351,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;2.5385,2.6188,0;1.856,2.8038,0;1.671,2.1213,0;3.5335,.8839,0;3.3485,.2014,0;2.666,.3864,0;3.036,1.7513,0;

Duplicates ChEBI191898

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191898.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191898.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191898.sdf

Formula	C₇H₁₀N₂
MW	122.17
InChIKey	GIMBKDZNMKTZMG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	1.6
PSA	25.78
MR	36.612
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.39212
PM7_Total_Energy_ev	-1366.92522
PM7_Electronic_Energy_ev	-6802.09074
PM7_Dipole_Debye	1.02098
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.191
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	166.09
PM7_COSMO_Volue_cubic_ang	164.66
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	10.191
PM7_Energy_Gap_ev	9.622
PM7_Global_Hardness_ev	4.811
PM7_Global_Softness_ev	0.20785699438786115
PM7_Chemical_Potential_ev	-5.38
PM7_Electronigativity_ev	5.38
PM7_Back_Donation_Energy_ev	-1.20275
PM7_Electrophilicity_ev	3.0081479941800042
OPENEYE_Name	2-isopropylpyrazine
SMILES	c1cnc(cn1)C(C)C
Canonical_SMILES	CC(c1nccnc1)C
InChI	1/C7H10N2/c1-6(2)7-5-8-3-4-9-7/h3-6H,1-2H3
InChI_3D	1S/C7H10N2/c1-6(2)7-5-8-3-4-9-7/h3-6H,1-2H3
AuxInfo	1/0/N:5,6,1,2,3,7,4,8,9/E:(1,2)/rA:19nCCCCCCCNNHHHHHHHHHH/rB:d1;;s3;;;s4s5s6;s1d3;s2d4;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.1048,2.3701,0;3.0998,.6351,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;2.5385,2.6188,0;1.856,2.8038,0;1.671,2.1213,0;3.5335,.8839,0;3.3485,.2014,0;2.666,.3864,0;3.036,1.7513,0;
Duplicates	ChEBI191898
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191898.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191898.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191898.sdf