CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195056 (108250)

Formula C₁₂H₁₅NO₂

MW 205.26

InChIKey DGJNUESQBVPXAY-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 -67.90849

PM7_Total_Energy_ev -2453.49884

PM7_Electronic_Energy_ev -14866.18851

PM7_Dipole_Debye 4.85926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.419

PM7_LUMO_Energy_ev -0.319

PM7_COSMO_Area_square_ang 238.25

PM7_COSMO_Volue_cubic_ang 255.22

PM7_Electron_Affinity_ev 0.319

PM7_Ionization_Energy_ev 8.419

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -4.369

PM7_Electronigativity_ev 4.369

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 2.356563086419753

OPENEYE_Name 4-(1-piperidyl)benzoic acid

SMILES c1cc(ccc1C(=O)O)N2CCCCC2

Canonical_SMILES OC(=O)c1ccc(cc1)N1CCCCC1

InChI 1/C12H15NO2/c14-12(15)10-4-6-11(7-5-10)13-8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,14,15)/f/h14H

InChI_3D 1S/C12H15NO2/c14-12(15)10-4-6-11(7-5-10)13-8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,14,15)

AuxInfo 1/1/N:8,9,10,1,2,3,4,11,12,5,6,7,13,14,15/E:(2,3)(4,5)(6,7)(8,9)(14,15)/F:8,9,10,1,2,3,4,11,12,5,6,7,13,15,14/E:(2,3)(4,5)(6,7)(8,9)/rA:30nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;s6s11s12;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;/rC:.8675,4.5233,0;-.8675,4.5233,0;.8675,3.5181,0;-.8675,3.5181,0;0,5.0208,0;0,3.0104,0;0,6.0208,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,6.5208,0;-.866,6.5208,0;1.3001,4.7739,0;-1.3001,4.7739,0;1.3012,3.2694,0;-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;-.866,7.0208,0;

Duplicates ChEBI195056

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195056.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195056.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195056.sdf

Formula	C₁₂H₁₅NO₂
MW	205.26
InChIKey	DGJNUESQBVPXAY-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	-67.90849
PM7_Total_Energy_ev	-2453.49884
PM7_Electronic_Energy_ev	-14866.18851
PM7_Dipole_Debye	4.85926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.419
PM7_LUMO_Energy_ev	-0.319
PM7_COSMO_Area_square_ang	238.25
PM7_COSMO_Volue_cubic_ang	255.22
PM7_Electron_Affinity_ev	0.319
PM7_Ionization_Energy_ev	8.419
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-4.369
PM7_Electronigativity_ev	4.369
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	2.356563086419753
OPENEYE_Name	4-(1-piperidyl)benzoic acid
SMILES	c1cc(ccc1C(=O)O)N2CCCCC2
Canonical_SMILES	OC(=O)c1ccc(cc1)N1CCCCC1
InChI	1/C12H15NO2/c14-12(15)10-4-6-11(7-5-10)13-8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,14,15)/f/h14H
InChI_3D	1S/C12H15NO2/c14-12(15)10-4-6-11(7-5-10)13-8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,14,15)
AuxInfo	1/1/N:8,9,10,1,2,3,4,11,12,5,6,7,13,14,15/E:(2,3)(4,5)(6,7)(8,9)(14,15)/F:8,9,10,1,2,3,4,11,12,5,6,7,13,15,14/E:(2,3)(4,5)(6,7)(8,9)/rA:30nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;s6s11s12;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;/rC:.8675,4.5233,0;-.8675,4.5233,0;.8675,3.5181,0;-.8675,3.5181,0;0,5.0208,0;0,3.0104,0;0,6.0208,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,6.5208,0;-.866,6.5208,0;1.3001,4.7739,0;-1.3001,4.7739,0;1.3012,3.2694,0;-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;-.866,7.0208,0;
Duplicates	ChEBI195056
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195056.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195056.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195056.sdf