CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186239 (2528073)

Formula C₉H₁₂N₂O₂

MW 180.21

InChIKey YCYCTWVHPGSEFU-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 1.8102

PSA 65.21

MR 49.5349

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.66633

PM7_Total_Energy_ev -2230.87525

PM7_Electronic_Energy_ev -12224.77039

PM7_Dipole_Debye 1.79529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.399

PM7_LUMO_Energy_ev -0.537

PM7_COSMO_Area_square_ang 218.85

PM7_COSMO_Volue_cubic_ang 221.34

PM7_Electron_Affinity_ev 0.537

PM7_Ionization_Energy_ev 9.399

PM7_Energy_Gap_ev 8.862

PM7_Global_Hardness_ev 4.431

PM7_Global_Softness_ev 0.22568269013766645

PM7_Chemical_Potential_ev -4.968

PM7_Electronigativity_ev 4.968

PM7_Back_Donation_Energy_ev -1.10775

PM7_Electrophilicity_ev 2.7850399458361546

OPENEYE_Name isopropyl 6-aminopyridine-3-carboxylate

SMILES c1cc(ncc1C(=O)OC(C)C)N

Canonical_SMILES CC(OC(=O)c1ccc(nc1)N)C

InChI 1/C9H12N2O2/c1-6(2)13-9(12)7-3-4-8(10)11-5-7/h3-6H,1-2H3,(H2,10,11)/f/h10H2

InChI_3D 1S/C9H12N2O2/c1-6(2)13-9(12)7-3-4-8(10)11-5-7/h3-6H,1-2H3,(H2,10,11)

AuxInfo 1/1/N:7,8,1,2,3,9,4,5,6,11,10,12,13/E:(1,2)/F:m/E:m/rA:25nCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s4;;;s7s8;s3d5;s5;d6;s6s9;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s11;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;3.9661,.859,0;2.9636,-.8716,0;3.4648,-.0063,0;0,2.0104,0;-1.735,2.0001,0;1.7313,-1.0038,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3988,.6084,0;3.5335,1.1097,0;4.2167,1.2917,0;2.5309,-.6209,0;3.3962,-1.1222,0;2.713,-1.3042,0;3.8975,-.2569,0;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates CHEMBL5186239

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186239.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186239.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186239.sdf

Formula	C₉H₁₂N₂O₂
MW	180.21
InChIKey	YCYCTWVHPGSEFU-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	1.8102
PSA	65.21
MR	49.5349
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.66633
PM7_Total_Energy_ev	-2230.87525
PM7_Electronic_Energy_ev	-12224.77039
PM7_Dipole_Debye	1.79529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.399
PM7_LUMO_Energy_ev	-0.537
PM7_COSMO_Area_square_ang	218.85
PM7_COSMO_Volue_cubic_ang	221.34
PM7_Electron_Affinity_ev	0.537
PM7_Ionization_Energy_ev	9.399
PM7_Energy_Gap_ev	8.862
PM7_Global_Hardness_ev	4.431
PM7_Global_Softness_ev	0.22568269013766645
PM7_Chemical_Potential_ev	-4.968
PM7_Electronigativity_ev	4.968
PM7_Back_Donation_Energy_ev	-1.10775
PM7_Electrophilicity_ev	2.7850399458361546
OPENEYE_Name	isopropyl 6-aminopyridine-3-carboxylate
SMILES	c1cc(ncc1C(=O)OC(C)C)N
Canonical_SMILES	CC(OC(=O)c1ccc(nc1)N)C
InChI	1/C9H12N2O2/c1-6(2)13-9(12)7-3-4-8(10)11-5-7/h3-6H,1-2H3,(H2,10,11)/f/h10H2
InChI_3D	1S/C9H12N2O2/c1-6(2)13-9(12)7-3-4-8(10)11-5-7/h3-6H,1-2H3,(H2,10,11)
AuxInfo	1/1/N:7,8,1,2,3,9,4,5,6,11,10,12,13/E:(1,2)/F:m/E:m/rA:25nCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s4;;;s7s8;s3d5;s5;d6;s6s9;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s11;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;3.9661,.859,0;2.9636,-.8716,0;3.4648,-.0063,0;0,2.0104,0;-1.735,2.0001,0;1.7313,-1.0038,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3988,.6084,0;3.5335,1.1097,0;4.2167,1.2917,0;2.5309,-.6209,0;3.3962,-1.1222,0;2.713,-1.3042,0;3.8975,-.2569,0;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	CHEMBL5186239
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186239.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186239.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186239.sdf