CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183988 (98725)

Formula C₁₃H₂₁N

MW 191.32

InChIKey UWKQJZCTQGMHKD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 2

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 4.4

logP 3.6766

PSA 12.89

MR 62.777

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.08384

PM7_Total_Energy_ev -2067.28665

PM7_Electronic_Energy_ev -14386.67503

PM7_Dipole_Debye 1.19783

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.54

PM7_LUMO_Energy_ev 0.203

PM7_COSMO_Area_square_ang 248.32

PM7_COSMO_Volue_cubic_ang 280.08

PM7_Electron_Affinity_ev -0.203

PM7_Ionization_Energy_ev 9.54

PM7_Energy_Gap_ev 9.743

PM7_Global_Hardness_ev 4.8715

PM7_Global_Softness_ev 0.20527558246946526

PM7_Chemical_Potential_ev -4.6685

PM7_Electronigativity_ev 4.6685

PM7_Back_Donation_Energy_ev -1.217875

PM7_Electrophilicity_ev 2.236979600738992

OPENEYE_Name 2,6-di~{tert}-butylpyridine

SMILES c1cc(nc(c1)C(C)(C)C)C(C)(C)C

Canonical_SMILES CC(c1cccc(n1)C(C)(C)C)(C)C

InChI 1/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3

InChI_3D 1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3

AuxInfo 1/0/N:6,7,8,9,10,11,1,2,3,4,5,12,13,14/E:(1,2,3,4,5,6)(8,9)(10,11)(12,13)/rA:35nCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;;s4s6s7s8;s5s9s10s11;d4s5;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-1.735,2.0001,0;1.735,2.0001,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;

Duplicates ChEBI183988

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183988.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183988.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183988.sdf

Formula	C₁₃H₂₁N
MW	191.32
InChIKey	UWKQJZCTQGMHKD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	2
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	4.4
logP	3.6766
PSA	12.89
MR	62.777
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.08384
PM7_Total_Energy_ev	-2067.28665
PM7_Electronic_Energy_ev	-14386.67503
PM7_Dipole_Debye	1.19783
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.54
PM7_LUMO_Energy_ev	0.203
PM7_COSMO_Area_square_ang	248.32
PM7_COSMO_Volue_cubic_ang	280.08
PM7_Electron_Affinity_ev	-0.203
PM7_Ionization_Energy_ev	9.54
PM7_Energy_Gap_ev	9.743
PM7_Global_Hardness_ev	4.8715
PM7_Global_Softness_ev	0.20527558246946526
PM7_Chemical_Potential_ev	-4.6685
PM7_Electronigativity_ev	4.6685
PM7_Back_Donation_Energy_ev	-1.217875
PM7_Electrophilicity_ev	2.236979600738992
OPENEYE_Name	2,6-di~{tert}-butylpyridine
SMILES	c1cc(nc(c1)C(C)(C)C)C(C)(C)C
Canonical_SMILES	CC(c1cccc(n1)C(C)(C)C)(C)C
InChI	1/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3
InChI_3D	1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3
AuxInfo	1/0/N:6,7,8,9,10,11,1,2,3,4,5,12,13,14/E:(1,2,3,4,5,6)(8,9)(10,11)(12,13)/rA:35nCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;;s4s6s7s8;s5s9s10s11;d4s5;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-1.735,2.0001,0;1.735,2.0001,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;
Duplicates	ChEBI183988
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183988.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183988.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183988.sdf