CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179425 (95421)

Formula C₈H₁₁N

MW 121.18

InChIKey OIALIKXMLIAOSN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 2.0341

PSA 12.89

MR 38.817

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.98844

PM7_Total_Energy_ev -1317.36121

PM7_Electronic_Energy_ev -6600.19563

PM7_Dipole_Debye 2.00613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.966

PM7_LUMO_Energy_ev -0.084

PM7_COSMO_Area_square_ang 172.99

PM7_COSMO_Volue_cubic_ang 168.2

PM7_Electron_Affinity_ev 0.084

PM7_Ionization_Energy_ev 9.966

PM7_Energy_Gap_ev 9.882

PM7_Global_Hardness_ev 4.941

PM7_Global_Softness_ev 0.20238818053025703

PM7_Chemical_Potential_ev -5.025

PM7_Electronigativity_ev 5.025

PM7_Back_Donation_Energy_ev -1.23525

PM7_Electrophilicity_ev 2.5552140255009106

OPENEYE_Name 2-propylpyridine

SMILES c1ccnc(c1)CCC

Canonical_SMILES CCCc1ccccn1

InChI 1/C8H11N/c1-2-5-8-6-3-4-7-9-8/h3-4,6-7H,2,5H2,1H3

InChI_3D 1S/C8H11N/c1-2-5-8-6-3-4-7-9-8/h3-4,6-7H,2,5H2,1H3

AuxInfo 1/0/N:6,8,1,2,7,3,4,5,9/rA:20nCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;s2;d3;;s5;s6s7;d4s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;

Duplicates ChEBI179425

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179425.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179425.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179425.sdf

Formula	C₈H₁₁N
MW	121.18
InChIKey	OIALIKXMLIAOSN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	2.0341
PSA	12.89
MR	38.817
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.98844
PM7_Total_Energy_ev	-1317.36121
PM7_Electronic_Energy_ev	-6600.19563
PM7_Dipole_Debye	2.00613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.966
PM7_LUMO_Energy_ev	-0.084
PM7_COSMO_Area_square_ang	172.99
PM7_COSMO_Volue_cubic_ang	168.2
PM7_Electron_Affinity_ev	0.084
PM7_Ionization_Energy_ev	9.966
PM7_Energy_Gap_ev	9.882
PM7_Global_Hardness_ev	4.941
PM7_Global_Softness_ev	0.20238818053025703
PM7_Chemical_Potential_ev	-5.025
PM7_Electronigativity_ev	5.025
PM7_Back_Donation_Energy_ev	-1.23525
PM7_Electrophilicity_ev	2.5552140255009106
OPENEYE_Name	2-propylpyridine
SMILES	c1ccnc(c1)CCC
Canonical_SMILES	CCCc1ccccn1
InChI	1/C8H11N/c1-2-5-8-6-3-4-7-9-8/h3-4,6-7H,2,5H2,1H3
InChI_3D	1S/C8H11N/c1-2-5-8-6-3-4-7-9-8/h3-4,6-7H,2,5H2,1H3
AuxInfo	1/0/N:6,8,1,2,7,3,4,5,9/rA:20nCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;s2;d3;;s5;s6s7;d4s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;
Duplicates	ChEBI179425
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179425.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179425.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179425.sdf