CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5199 (2211)

Formula C₁₀H₁₃NO₂

MW 179.22

InChIKey DGMPVYSXXIOGJY-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 4

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 -0.49

logP 2.1224

PSA 50.19

MR 50.5833

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.87139

PM7_Total_Energy_ev -2180.91396

PM7_Electronic_Energy_ev -11761.75155

PM7_Dipole_Debye 3.90219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.37

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 225.83

PM7_COSMO_Volue_cubic_ang 229.13

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 10.37

PM7_Energy_Gap_ev 9.389

PM7_Global_Hardness_ev 4.6945

PM7_Global_Softness_ev 0.2130152305889871

PM7_Chemical_Potential_ev -5.6755

PM7_Electronigativity_ev 5.6755

PM7_Back_Donation_Energy_ev -1.173625

PM7_Electrophilicity_ev 3.430748775162424

OPENEYE_Name 5-butylpyridine-2-carboxylic acid

SMILES c1cc(ncc1CCCC)C(=O)O

Canonical_SMILES CCCCc1ccc(nc1)C(=O)O

InChI 1/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)

AuxInfo 1/1/N:7,9,10,8,1,2,3,4,5,6,11,12,13/E:(12,13)/F:7,9,10,8,1,2,3,4,5,6,11,13,12/rA:26nCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s5;;s4;s7;s8s9;s3d5;d6;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;4.9777,-1.8835,0;2.3818,-.3797,0;4.1124,-1.3822,0;3.2471,-.881,0;0,2.0104,0;-1.7379,3.0001,0;-2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.2283,-1.4508,0;4.727,-2.3161,0;5.4103,-2.1341,0;2.6324,.053,0;2.1311,-.8123,0;3.8617,-1.8149,0;4.363,-.9496,0;3.4977,-.4483,0;2.9964,-1.3136,0;-3.0333,1.7463,0;

Duplicates ChEBI5199

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5199.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5199.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5199.sdf

Formula	C₁₀H₁₃NO₂
MW	179.22
InChIKey	DGMPVYSXXIOGJY-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	4
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	-0.49
logP	2.1224
PSA	50.19
MR	50.5833
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.87139
PM7_Total_Energy_ev	-2180.91396
PM7_Electronic_Energy_ev	-11761.75155
PM7_Dipole_Debye	3.90219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.37
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	225.83
PM7_COSMO_Volue_cubic_ang	229.13
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	10.37
PM7_Energy_Gap_ev	9.389
PM7_Global_Hardness_ev	4.6945
PM7_Global_Softness_ev	0.2130152305889871
PM7_Chemical_Potential_ev	-5.6755
PM7_Electronigativity_ev	5.6755
PM7_Back_Donation_Energy_ev	-1.173625
PM7_Electrophilicity_ev	3.430748775162424
OPENEYE_Name	5-butylpyridine-2-carboxylic acid
SMILES	c1cc(ncc1CCCC)C(=O)O
Canonical_SMILES	CCCCc1ccc(nc1)C(=O)O
InChI	1/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)
AuxInfo	1/1/N:7,9,10,8,1,2,3,4,5,6,11,12,13/E:(12,13)/F:7,9,10,8,1,2,3,4,5,6,11,13,12/rA:26nCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s5;;s4;s7;s8s9;s3d5;d6;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;4.9777,-1.8835,0;2.3818,-.3797,0;4.1124,-1.3822,0;3.2471,-.881,0;0,2.0104,0;-1.7379,3.0001,0;-2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.2283,-1.4508,0;4.727,-2.3161,0;5.4103,-2.1341,0;2.6324,.053,0;2.1311,-.8123,0;3.8617,-1.8149,0;4.363,-.9496,0;3.4977,-.4483,0;2.9964,-1.3136,0;-3.0333,1.7463,0;
Duplicates	ChEBI5199
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5199.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5199.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5199.sdf