CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195158 (108354)

Formula C₉H₁₃N

MW 135.21

InChIKey YSHMQTRICHYLGF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

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 2.73

logP 2.3791

PSA 12.89

MR 43.507

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.64091

PM7_Total_Energy_ev -1467.31292

PM7_Electronic_Energy_ev -8144.73807

PM7_Dipole_Debye 3.38484

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.136

PM7_LUMO_Energy_ev -0.04

PM7_COSMO_Area_square_ang 181.8

PM7_COSMO_Volue_cubic_ang 191.52

PM7_Electron_Affinity_ev 0.04

PM7_Ionization_Energy_ev 10.136

PM7_Energy_Gap_ev 10.096

PM7_Global_Hardness_ev 5.048

PM7_Global_Softness_ev 0.19809825673534073

PM7_Chemical_Potential_ev -5.088

PM7_Electronigativity_ev 5.088

PM7_Back_Donation_Energy_ev -1.262

PM7_Electrophilicity_ev 2.564158478605388

OPENEYE_Name 4-~{tert}-butylpyridine

SMILES c1cnccc1C(C)(C)C

Canonical_SMILES CC(c1ccncc1)(C)C

InChI 1/C9H13N/c1-9(2,3)8-4-6-10-7-5-8/h4-7H,1-3H3

InChI_3D 1S/C9H13N/c1-9(2,3)8-4-6-10-7-5-8/h4-7H,1-3H3

AuxInfo 1/0/N:6,7,8,1,2,3,4,5,9,10/E:(1,2,3)(4,5)(6,7)/rA:23nCCCCCCCCCNHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;s5s6s7s8;s3d4;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1,-1,0;0,-2,0;-1,-1,0;0,-1,0;0,2.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;

Duplicates ChEBI195158

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195158.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195158.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195158.sdf

Formula	C₉H₁₃N
MW	135.21
InChIKey	YSHMQTRICHYLGF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
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	2.73
logP	2.3791
PSA	12.89
MR	43.507
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.64091
PM7_Total_Energy_ev	-1467.31292
PM7_Electronic_Energy_ev	-8144.73807
PM7_Dipole_Debye	3.38484
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.136
PM7_LUMO_Energy_ev	-0.04
PM7_COSMO_Area_square_ang	181.8
PM7_COSMO_Volue_cubic_ang	191.52
PM7_Electron_Affinity_ev	0.04
PM7_Ionization_Energy_ev	10.136
PM7_Energy_Gap_ev	10.096
PM7_Global_Hardness_ev	5.048
PM7_Global_Softness_ev	0.19809825673534073
PM7_Chemical_Potential_ev	-5.088
PM7_Electronigativity_ev	5.088
PM7_Back_Donation_Energy_ev	-1.262
PM7_Electrophilicity_ev	2.564158478605388
OPENEYE_Name	4-~{tert}-butylpyridine
SMILES	c1cnccc1C(C)(C)C
Canonical_SMILES	CC(c1ccncc1)(C)C
InChI	1/C9H13N/c1-9(2,3)8-4-6-10-7-5-8/h4-7H,1-3H3
InChI_3D	1S/C9H13N/c1-9(2,3)8-4-6-10-7-5-8/h4-7H,1-3H3
AuxInfo	1/0/N:6,7,8,1,2,3,4,5,9,10/E:(1,2,3)(4,5)(6,7)/rA:23nCCCCCCCCCNHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;s5s6s7s8;s3d4;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1,-1,0;0,-2,0;-1,-1,0;0,-1,0;0,2.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;
Duplicates	ChEBI195158
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195158.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195158.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195158.sdf