CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183439 (98250)

Formula C₁₂H₁₅NO₂

MW 205.26

InChIKey TVEAZHOLMPKUGM-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.4401

PSA 40.54

MR 62.8503

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.72553

PM7_Total_Energy_ev -2453.18991

PM7_Electronic_Energy_ev -15596.43185

PM7_Dipole_Debye 2.2265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.238

PM7_LUMO_Energy_ev -0.341

PM7_COSMO_Area_square_ang 229.46

PM7_COSMO_Volue_cubic_ang 254.78

PM7_Electron_Affinity_ev 0.341

PM7_Ionization_Energy_ev 8.238

PM7_Energy_Gap_ev 7.897

PM7_Global_Hardness_ev 3.9485

PM7_Global_Softness_ev 0.2532607319235153

PM7_Chemical_Potential_ev -4.2895

PM7_Electronigativity_ev 4.2895

PM7_Back_Donation_Energy_ev -0.987125

PM7_Electrophilicity_ev 2.3299747055843993

OPENEYE_Name 2-(1-piperidyl)benzoic acid

SMILES c1ccc(c(c1)C(=O)O)N2CCCCC2

Canonical_SMILES OC(=O)c1ccccc1N1CCCCC1

InChI 1/C12H15NO2/c14-12(15)10-6-2-3-7-11(10)13-8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2,(H,14,15)/f/h14H

InChI_3D 1S/C12H15NO2/c14-12(15)10-6-2-3-7-11(10)13-8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2,(H,14,15)

AuxInfo 1/1/N:8,1,2,9,10,3,4,11,12,5,6,7,13,14,15/E:(4,5)(8,9)(14,15)/F:8,1,2,9,10,3,4,11,12,5,6,7,13,15,14/E:(4,5)(8,9)/rA:30nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;s10;s6s11s12;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;/rC:0,5.0208,0;.8675,4.5233,0;-.8675,4.5233,0;.8675,3.5181,0;-.8675,3.5181,0;0,3.0104,0;-2.3856,2.6476,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.3886,1.6476,0;-3.2502,3.1501,0;0,5.5208,0;1.3001,4.7739,0;-1.3002,4.7739,0;1.3012,3.2694,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.6839,2.9014,0;

Duplicates ChEBI183439

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183439.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183439.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183439.sdf

Formula	C₁₂H₁₅NO₂
MW	205.26
InChIKey	TVEAZHOLMPKUGM-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.4401
PSA	40.54
MR	62.8503
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.72553
PM7_Total_Energy_ev	-2453.18991
PM7_Electronic_Energy_ev	-15596.43185
PM7_Dipole_Debye	2.2265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.238
PM7_LUMO_Energy_ev	-0.341
PM7_COSMO_Area_square_ang	229.46
PM7_COSMO_Volue_cubic_ang	254.78
PM7_Electron_Affinity_ev	0.341
PM7_Ionization_Energy_ev	8.238
PM7_Energy_Gap_ev	7.897
PM7_Global_Hardness_ev	3.9485
PM7_Global_Softness_ev	0.2532607319235153
PM7_Chemical_Potential_ev	-4.2895
PM7_Electronigativity_ev	4.2895
PM7_Back_Donation_Energy_ev	-0.987125
PM7_Electrophilicity_ev	2.3299747055843993
OPENEYE_Name	2-(1-piperidyl)benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)N2CCCCC2
Canonical_SMILES	OC(=O)c1ccccc1N1CCCCC1
InChI	1/C12H15NO2/c14-12(15)10-6-2-3-7-11(10)13-8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2,(H,14,15)/f/h14H
InChI_3D	1S/C12H15NO2/c14-12(15)10-6-2-3-7-11(10)13-8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2,(H,14,15)
AuxInfo	1/1/N:8,1,2,9,10,3,4,11,12,5,6,7,13,14,15/E:(4,5)(8,9)(14,15)/F:8,1,2,9,10,3,4,11,12,5,6,7,13,15,14/E:(4,5)(8,9)/rA:30nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;s10;s6s11s12;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;/rC:0,5.0208,0;.8675,4.5233,0;-.8675,4.5233,0;.8675,3.5181,0;-.8675,3.5181,0;0,3.0104,0;-2.3856,2.6476,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.3886,1.6476,0;-3.2502,3.1501,0;0,5.5208,0;1.3001,4.7739,0;-1.3002,4.7739,0;1.3012,3.2694,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.6839,2.9014,0;
Duplicates	ChEBI183439
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183439.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183439.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183439.sdf