CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194824 (108009)

Formula C₁₂H₁₃NO₂

MW 203.24

InChIKey FKWDNFDBDZUPIQ-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 2.3215

PSA 50.19

MR 58.3593

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.92135

PM7_Total_Energy_ev -2425.37312

PM7_Electronic_Energy_ev -13456.53432

PM7_Dipole_Debye 2.46721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.949

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 256.69

PM7_COSMO_Volue_cubic_ang 257.79

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 9.949

PM7_Energy_Gap_ev 8.862

PM7_Global_Hardness_ev 4.431

PM7_Global_Softness_ev 0.22568269013766645

PM7_Chemical_Potential_ev -5.518

PM7_Electronigativity_ev 5.518

PM7_Back_Donation_Energy_ev -1.10775

PM7_Electrophilicity_ev 3.4358298352516363

OPENEYE_Name 5-hex-1-ynylpyridine-3-carboxylic acid

SMILES C(#CCCCC)c1cc(cnc1)C(=O)O

Canonical_SMILES CCCCC#Cc1cncc(c1)C(=O)O

InChI 1/C12H13NO2/c1-2-3-4-5-6-10-7-11(12(14)15)9-13-8-10/h7-9H,2-4H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H13NO2/c1-2-3-4-5-6-10-7-11(12(14)15)9-13-8-10/h7-9H,2-4H2,1H3,(H,14,15)

AuxInfo 1/1/N:9,11,12,10,2,1,3,4,5,6,7,8,13,14,15/E:(14,15)/F:9,11,12,10,2,1,3,4,5,6,7,8,13,15,14/rA:28nCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:t1;;;;s1d3s4;s3d5;s7;;s2;s9;s10s11;d4s5;d8;s8;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s15;/rC:-1.7328,-.0038,0;-2.5981,-.505,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;1.7328,-.0038,0;-6.0593,-2.51,0;-3.4634,-1.0063,0;-5.194,-2.0088,0;-4.3287,-1.5075,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,.495,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.3099,-2.0774,0;-5.8087,-2.9427,0;-6.4919,-2.7607,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-4.5793,-1.0749,0;-4.0781,-1.9402,0;3.0322,.2444,0;

Duplicates ChEBI194824

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194824.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194824.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194824.sdf

Formula	C₁₂H₁₃NO₂
MW	203.24
InChIKey	FKWDNFDBDZUPIQ-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	2.3215
PSA	50.19
MR	58.3593
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.92135
PM7_Total_Energy_ev	-2425.37312
PM7_Electronic_Energy_ev	-13456.53432
PM7_Dipole_Debye	2.46721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.949
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	256.69
PM7_COSMO_Volue_cubic_ang	257.79
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	9.949
PM7_Energy_Gap_ev	8.862
PM7_Global_Hardness_ev	4.431
PM7_Global_Softness_ev	0.22568269013766645
PM7_Chemical_Potential_ev	-5.518
PM7_Electronigativity_ev	5.518
PM7_Back_Donation_Energy_ev	-1.10775
PM7_Electrophilicity_ev	3.4358298352516363
OPENEYE_Name	5-hex-1-ynylpyridine-3-carboxylic acid
SMILES	C(#CCCCC)c1cc(cnc1)C(=O)O
Canonical_SMILES	CCCCC#Cc1cncc(c1)C(=O)O
InChI	1/C12H13NO2/c1-2-3-4-5-6-10-7-11(12(14)15)9-13-8-10/h7-9H,2-4H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H13NO2/c1-2-3-4-5-6-10-7-11(12(14)15)9-13-8-10/h7-9H,2-4H2,1H3,(H,14,15)
AuxInfo	1/1/N:9,11,12,10,2,1,3,4,5,6,7,8,13,14,15/E:(14,15)/F:9,11,12,10,2,1,3,4,5,6,7,8,13,15,14/rA:28nCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:t1;;;;s1d3s4;s3d5;s7;;s2;s9;s10s11;d4s5;d8;s8;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s15;/rC:-1.7328,-.0038,0;-2.5981,-.505,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;1.7328,-.0038,0;-6.0593,-2.51,0;-3.4634,-1.0063,0;-5.194,-2.0088,0;-4.3287,-1.5075,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,.495,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.3099,-2.0774,0;-5.8087,-2.9427,0;-6.4919,-2.7607,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-4.5793,-1.0749,0;-4.0781,-1.9402,0;3.0322,.2444,0;
Duplicates	ChEBI194824
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194824.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194824.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194824.sdf