CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102510 (2660)

Formula C₁₀H₁₃NO₂

MW 179.22

InChIKey UXVBBTZUKVHNGI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 1

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 1.54

logP 1.5757

PSA 39.19

MR 49.716

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.93825

PM7_Total_Energy_ev -2180.87433

PM7_Electronic_Energy_ev -12056.08596

PM7_Dipole_Debye 4.45608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.298

PM7_LUMO_Energy_ev -0.271

PM7_COSMO_Area_square_ang 224.94

PM7_COSMO_Volue_cubic_ang 230.02

PM7_Electron_Affinity_ev 0.271

PM7_Ionization_Energy_ev 10.298

PM7_Energy_Gap_ev 10.027

PM7_Global_Hardness_ev 5.0135

PM7_Global_Softness_ev 0.1994614540740002

PM7_Chemical_Potential_ev -5.2845

PM7_Electronigativity_ev 5.2845

PM7_Back_Donation_Energy_ev -1.253375

PM7_Electrophilicity_ev 2.785074324324324

OPENEYE_Name isopropyl 2-(4-pyridyl)acetate

SMILES c1cnccc1CC(=O)OC(C)C

Canonical_SMILES CC(OC(=O)Cc1ccncc1)C

InChI 1/C10H13NO2/c1-8(2)13-10(12)7-9-3-5-11-6-4-9/h3-6,8H,7H2,1-2H3

InChI_3D 1S/C10H13NO2/c1-8(2)13-10(12)7-9-3-5-11-6-4-9/h3-6,8H,7H2,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,9,10,5,6,11,12,13/E:(1,2)(3,4)(5,6)/rA:26nCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;s5s6;s7s8;s3d4;d6;s6s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2,0;-.134,-3.5,0;1.866,-3.5,0;0,-1,0;.866,-3.5,0;0,2.0104,0;-.866,-2.5,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.134,-4,0;-.134,-3,0;-.634,-3.5,0;1.866,-4,0;1.866,-3,0;2.366,-3.5,0;.5,-1,0;-.5,-1,0;.866,-4,0;

Duplicates CHEMBL102510

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102510.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102510.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102510.sdf

Formula	C₁₀H₁₃NO₂
MW	179.22
InChIKey	UXVBBTZUKVHNGI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	1
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	1.54
logP	1.5757
PSA	39.19
MR	49.716
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.93825
PM7_Total_Energy_ev	-2180.87433
PM7_Electronic_Energy_ev	-12056.08596
PM7_Dipole_Debye	4.45608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.298
PM7_LUMO_Energy_ev	-0.271
PM7_COSMO_Area_square_ang	224.94
PM7_COSMO_Volue_cubic_ang	230.02
PM7_Electron_Affinity_ev	0.271
PM7_Ionization_Energy_ev	10.298
PM7_Energy_Gap_ev	10.027
PM7_Global_Hardness_ev	5.0135
PM7_Global_Softness_ev	0.1994614540740002
PM7_Chemical_Potential_ev	-5.2845
PM7_Electronigativity_ev	5.2845
PM7_Back_Donation_Energy_ev	-1.253375
PM7_Electrophilicity_ev	2.785074324324324
OPENEYE_Name	isopropyl 2-(4-pyridyl)acetate
SMILES	c1cnccc1CC(=O)OC(C)C
Canonical_SMILES	CC(OC(=O)Cc1ccncc1)C
InChI	1/C10H13NO2/c1-8(2)13-10(12)7-9-3-5-11-6-4-9/h3-6,8H,7H2,1-2H3
InChI_3D	1S/C10H13NO2/c1-8(2)13-10(12)7-9-3-5-11-6-4-9/h3-6,8H,7H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,9,10,5,6,11,12,13/E:(1,2)(3,4)(5,6)/rA:26nCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;s5s6;s7s8;s3d4;d6;s6s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2,0;-.134,-3.5,0;1.866,-3.5,0;0,-1,0;.866,-3.5,0;0,2.0104,0;-.866,-2.5,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.134,-4,0;-.134,-3,0;-.634,-3.5,0;1.866,-4,0;1.866,-3,0;2.366,-3.5,0;.5,-1,0;-.5,-1,0;.866,-4,0;
Duplicates	CHEMBL102510
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102510.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102510.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102510.sdf