CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181425 (96975)

Formula C₁₀H₁₃NO₂

MW 179.22

InChIKey HZUPDAXALKWCGX-UHFFFAOYNA-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 5

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.0385

PSA 39.19

MR 49.9375

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.31612

PM7_Total_Energy_ev -2180.42892

PM7_Electronic_Energy_ev -11826.73022

PM7_Dipole_Debye 1.99265

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.567

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 229.72

PM7_COSMO_Volue_cubic_ang 228.37

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 10.567

PM7_Energy_Gap_ev 9.635

PM7_Global_Hardness_ev 4.8175

PM7_Global_Softness_ev 0.2075765438505449

PM7_Chemical_Potential_ev -5.7495

PM7_Electronigativity_ev 5.7495

PM7_Back_Donation_Energy_ev -1.204375

PM7_Electrophilicity_ev 3.430902983912818

OPENEYE_Name butyl pyridine-2-carboxylate

SMILES c1ccnc(c1)C(=O)OCCCC

Canonical_SMILES CCCCOC(=O)c1ccccn1

InChI 1/C10H13NO2/c1-2-3-8-13-10(12)9-6-4-5-7-11-9/h4-7H,2-3,8H2,1H3

InChI_3D 1S/C10H13NO2/c1-2-3-8-13-10(12)9-6-4-5-7-11-9/h4-7H,2-3,8H2,1H3

AuxInfo 1/0/N:7,8,9,1,2,3,4,10,5,6,11,12,13/rA:26nCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;;s7;s8;s9;d4s5;d6;s6s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;-1.7202,5.0104,0;-.8557,4.5078,0;.0089,4.0052,0;.8734,3.5027,0;0,2.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.9715,4.5781,0;-1.469,5.4426,0;-2.1525,5.2616,0;-.6044,4.9401,0;-1.107,4.0755,0;-.2424,3.573,0;.2601,4.4375,0;.6221,3.0704,0;1.1247,3.935,0;

Duplicates ChEBI181425

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181425.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181425.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181425.sdf

Formula	C₁₀H₁₃NO₂
MW	179.22
InChIKey	HZUPDAXALKWCGX-UHFFFAOYNA-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	5
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.0385
PSA	39.19
MR	49.9375
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.31612
PM7_Total_Energy_ev	-2180.42892
PM7_Electronic_Energy_ev	-11826.73022
PM7_Dipole_Debye	1.99265
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.567
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	229.72
PM7_COSMO_Volue_cubic_ang	228.37
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	10.567
PM7_Energy_Gap_ev	9.635
PM7_Global_Hardness_ev	4.8175
PM7_Global_Softness_ev	0.2075765438505449
PM7_Chemical_Potential_ev	-5.7495
PM7_Electronigativity_ev	5.7495
PM7_Back_Donation_Energy_ev	-1.204375
PM7_Electrophilicity_ev	3.430902983912818
OPENEYE_Name	butyl pyridine-2-carboxylate
SMILES	c1ccnc(c1)C(=O)OCCCC
Canonical_SMILES	CCCCOC(=O)c1ccccn1
InChI	1/C10H13NO2/c1-2-3-8-13-10(12)9-6-4-5-7-11-9/h4-7H,2-3,8H2,1H3
InChI_3D	1S/C10H13NO2/c1-2-3-8-13-10(12)9-6-4-5-7-11-9/h4-7H,2-3,8H2,1H3
AuxInfo	1/0/N:7,8,9,1,2,3,4,10,5,6,11,12,13/rA:26nCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;;s7;s8;s9;d4s5;d6;s6s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;-1.7202,5.0104,0;-.8557,4.5078,0;.0089,4.0052,0;.8734,3.5027,0;0,2.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.9715,4.5781,0;-1.469,5.4426,0;-2.1525,5.2616,0;-.6044,4.9401,0;-1.107,4.0755,0;-.2424,3.573,0;.2601,4.4375,0;.6221,3.0704,0;1.1247,3.935,0;
Duplicates	ChEBI181425
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181425.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181425.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181425.sdf