CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195052 (108246)

Formula C₁₁H₁₆N₂O

MW 192.26

InChIKey HGYMJKQSUHUNAO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 1.6292

PSA 36.36

MR 59.8138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.80842

PM7_Total_Energy_ev -2234.51435

PM7_Electronic_Energy_ev -14178.24746

PM7_Dipole_Debye 1.85106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev -0.036

PM7_COSMO_Area_square_ang 226.2

PM7_COSMO_Volue_cubic_ang 247.11

PM7_Electron_Affinity_ev 0.036

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 8.747

PM7_Global_Hardness_ev 4.3735

PM7_Global_Softness_ev 0.22864982279638732

PM7_Chemical_Potential_ev -4.4095

PM7_Electronigativity_ev 4.4095

PM7_Back_Donation_Energy_ev -1.093375

PM7_Electrophilicity_ev 2.222898165085172

OPENEYE_Name [2-(1-piperidyl)-3-pyridyl]methanol

SMILES c1cc(c(nc1)N2CCCCC2)CO

Canonical_SMILES OCc1cccnc1N1CCCCC1

InChI 1/C11H16N2O/c14-9-10-5-4-6-12-11(10)13-7-2-1-3-8-13/h4-6,14H,1-3,7-9H2

InChI_3D 1S/C11H16N2O/c14-9-10-5-4-6-12-11(10)13-7-2-1-3-8-13/h4-6,14H,1-3,7-9H2

AuxInfo 1/0/N:6,7,8,1,2,3,9,10,11,4,5,12,13,14/E:(2,3)(7,8)/rA:30nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;s6;s6;s7;s8;s4;d3s5;s5s9s10;s11;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;3.479,3.0002,0;3.479,2.0002,0;2.6159,3.5053,0;2.607,1.5001,0;1.7439,3.0052,0;2.3818,-.3797,0;0,2.0104,0;1.735,2.0001,0;3.2471,-.881,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.6519,3.4694,0;3.9712,2.9124,0;3.9715,2.0865,0;3.649,1.53,0;2.296,3.8896,0;2.9392,3.8867,0;2.928,1.1168,0;2.2859,1.1168,0;1.2509,2.9218,0;1.5752,3.4759,0;2.6324,.053,0;2.1311,-.8123,0;3.6804,-.6316,0;

Duplicates ChEBI195052

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195052.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195052.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195052.sdf

Formula	C₁₁H₁₆N₂O
MW	192.26
InChIKey	HGYMJKQSUHUNAO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	1.6292
PSA	36.36
MR	59.8138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.80842
PM7_Total_Energy_ev	-2234.51435
PM7_Electronic_Energy_ev	-14178.24746
PM7_Dipole_Debye	1.85106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	-0.036
PM7_COSMO_Area_square_ang	226.2
PM7_COSMO_Volue_cubic_ang	247.11
PM7_Electron_Affinity_ev	0.036
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	8.747
PM7_Global_Hardness_ev	4.3735
PM7_Global_Softness_ev	0.22864982279638732
PM7_Chemical_Potential_ev	-4.4095
PM7_Electronigativity_ev	4.4095
PM7_Back_Donation_Energy_ev	-1.093375
PM7_Electrophilicity_ev	2.222898165085172
OPENEYE_Name	[2-(1-piperidyl)-3-pyridyl]methanol
SMILES	c1cc(c(nc1)N2CCCCC2)CO
Canonical_SMILES	OCc1cccnc1N1CCCCC1
InChI	1/C11H16N2O/c14-9-10-5-4-6-12-11(10)13-7-2-1-3-8-13/h4-6,14H,1-3,7-9H2
InChI_3D	1S/C11H16N2O/c14-9-10-5-4-6-12-11(10)13-7-2-1-3-8-13/h4-6,14H,1-3,7-9H2
AuxInfo	1/0/N:6,7,8,1,2,3,9,10,11,4,5,12,13,14/E:(2,3)(7,8)/rA:30nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;s6;s6;s7;s8;s4;d3s5;s5s9s10;s11;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;3.479,3.0002,0;3.479,2.0002,0;2.6159,3.5053,0;2.607,1.5001,0;1.7439,3.0052,0;2.3818,-.3797,0;0,2.0104,0;1.735,2.0001,0;3.2471,-.881,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.6519,3.4694,0;3.9712,2.9124,0;3.9715,2.0865,0;3.649,1.53,0;2.296,3.8896,0;2.9392,3.8867,0;2.928,1.1168,0;2.2859,1.1168,0;1.2509,2.9218,0;1.5752,3.4759,0;2.6324,.053,0;2.1311,-.8123,0;3.6804,-.6316,0;
Duplicates	ChEBI195052
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195052.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195052.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195052.sdf