CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193622 (106934)

Formula C₇H₁₀N₂

MW 122.17

InChIKey DJLLTFRHLPVCEL-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 2

Unbranched_Chain 3

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 1.25

logP 1.4291

PSA 25.78

MR 36.612

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.34441

PM7_Total_Energy_ev -1366.93712

PM7_Electronic_Energy_ev -6663.42956

PM7_Dipole_Debye 0.97052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.258

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 169.33

PM7_COSMO_Volue_cubic_ang 164.6

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 10.258

PM7_Energy_Gap_ev 9.655

PM7_Global_Hardness_ev 4.8275

PM7_Global_Softness_ev 0.20714655618850336

PM7_Chemical_Potential_ev -5.4305

PM7_Electronigativity_ev 5.4305

PM7_Back_Donation_Energy_ev -1.206875

PM7_Electrophilicity_ev 3.0544101760745725

OPENEYE_Name 2-propylpyrazine

SMILES c1cnc(cn1)CCC

Canonical_SMILES CCCc1cnccn1

InChI 1/C7H10N2/c1-2-3-7-6-8-4-5-9-7/h4-6H,2-3H2,1H3

InChI_3D 1S/C7H10N2/c1-2-3-7-6-8-4-5-9-7/h4-6H,2-3H2,1H3

AuxInfo 1/0/N:5,7,6,1,2,3,4,8,9/rA:19nCCCCCCCNNHHHHHHHHHH/rB:d1;;s3;;s4;s5s6;s1d3;s2d4;s1;s2;s3;s5;s5;s5;s6;s6;s7;s7;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.5973,-.2323,0;2.6023,1.5026,0;3.0998,.6351,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;4.031,.0164,0;3.1635,-.4811,0;3.846,-.6661,0;2.3535,1.9363,0;3.036,1.7513,0;2.666,.3864,0;3.5335,.8839,0;

Duplicates ChEBI193622

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193622.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193622.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193622.sdf

Formula	C₇H₁₀N₂
MW	122.17
InChIKey	DJLLTFRHLPVCEL-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	2
Unbranched_Chain	3
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	1.25
logP	1.4291
PSA	25.78
MR	36.612
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.34441
PM7_Total_Energy_ev	-1366.93712
PM7_Electronic_Energy_ev	-6663.42956
PM7_Dipole_Debye	0.97052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.258
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	169.33
PM7_COSMO_Volue_cubic_ang	164.6
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	10.258
PM7_Energy_Gap_ev	9.655
PM7_Global_Hardness_ev	4.8275
PM7_Global_Softness_ev	0.20714655618850336
PM7_Chemical_Potential_ev	-5.4305
PM7_Electronigativity_ev	5.4305
PM7_Back_Donation_Energy_ev	-1.206875
PM7_Electrophilicity_ev	3.0544101760745725
OPENEYE_Name	2-propylpyrazine
SMILES	c1cnc(cn1)CCC
Canonical_SMILES	CCCc1cnccn1
InChI	1/C7H10N2/c1-2-3-7-6-8-4-5-9-7/h4-6H,2-3H2,1H3
InChI_3D	1S/C7H10N2/c1-2-3-7-6-8-4-5-9-7/h4-6H,2-3H2,1H3
AuxInfo	1/0/N:5,7,6,1,2,3,4,8,9/rA:19nCCCCCCCNNHHHHHHHHHH/rB:d1;;s3;;s4;s5s6;s1d3;s2d4;s1;s2;s3;s5;s5;s5;s6;s6;s7;s7;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.5973,-.2323,0;2.6023,1.5026,0;3.0998,.6351,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;4.031,.0164,0;3.1635,-.4811,0;3.846,-.6661,0;2.3535,1.9363,0;3.036,1.7513,0;2.666,.3864,0;3.5335,.8839,0;
Duplicates	ChEBI193622
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193622.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193622.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193622.sdf