CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199437 (2542398)

Formula C₁₈H₁₇N₃O₃

MW 323.35

InChIKey KLBWMEYNOVOXLA-HPHMPNDVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 3.5316

PSA 99.82

MR 91.0698

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.12554

PM7_Total_Energy_ev -3884.39837

PM7_Electronic_Energy_ev -28730.38755

PM7_Dipole_Debye 4.89708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.439

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 336.92

PM7_COSMO_Volue_cubic_ang 374.66

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 8.439

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -4.527

PM7_Electronigativity_ev 4.527

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 2.6193416411042945

OPENEYE_Name 2-amino-3-(4-ethoxybenzoyl)indolizine-1-carboxamide

SMILES c1cc(ccc1C(=O)c2c(c(c3n2cccc3)C(=O)N)N)OCC

Canonical_SMILES CCOc1ccc(cc1)C(=O)c1c(N)c(c2n1cccc2)C(=O)N

InChI 1/C18H17N3O3/c1-2-24-12-8-6-11(7-9-12)17(22)16-15(19)14(18(20)23)13-5-3-4-10-21(13)16/h3-10H,2,19H2,1H3,(H2,20,23)/f/h20H2

InChI_3D 1S/C18H17N3O3/c1-2-24-12-8-6-11(7-9-12)17(22)16-15(19)14(18(20)23)13-5-3-4-10-21(13)16/h3-10H,2,19H2,1H3,(H2,20,23)

AuxInfo 1/1/N:17,18,12,13,11,1,2,3,4,14,5,8,9,6,7,10,15,16,20,21,19,22,23,24/E:(6,7)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;s3d4;d6;d7;s9;d11;s12;d13;s5s10;s6;;s17;s9s10s14;s7;s16;d15;d16;s8s18;s1;s2;s3;s4;s11;s12;s13;s14;s17;s17;s17;s18;s18;s20;s20;s21;s21;/rC:1.5878,-3.5151,0;2.8771,-4.6761,0;.9151,-4.2621,0;2.2044,-5.4231,0;2.5653,-3.7259,0;2.6938,.311,0;3.2858,-.5036,0;1.22,-5.2198,0;1.736,0,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;3.2345,-2.9828,0;3.0028,1.262,0;-1.4054,-5.547,0;-.4273,-5.755,0;1.736,-1.0071,0;4.2858,-.5035,0;2.3337,2.0052,0;4.2126,-3.1907,0;3.981,1.4699,0;.5509,-5.963,0;1.434,-3.0393,0;3.3663,-4.7794,0;.4264,-4.1566,0;2.3603,-5.8981,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;-1.3014,-5.058,0;-1.5094,-6.0361,0;-1.8945,-5.4431,0;-.5312,-6.2441,0;-.3233,-5.2659,0;4.5358,-.9365,0;4.5358,-.0705,0;1.8447,1.9013,0;2.4883,2.4807,0;

Duplicates CHEMBL5199437

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199437.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199437.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199437.sdf

Formula	C₁₈H₁₇N₃O₃
MW	323.35
InChIKey	KLBWMEYNOVOXLA-HPHMPNDVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	3.5316
PSA	99.82
MR	91.0698
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.12554
PM7_Total_Energy_ev	-3884.39837
PM7_Electronic_Energy_ev	-28730.38755
PM7_Dipole_Debye	4.89708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.439
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	336.92
PM7_COSMO_Volue_cubic_ang	374.66
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	8.439
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-4.527
PM7_Electronigativity_ev	4.527
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	2.6193416411042945
OPENEYE_Name	2-amino-3-(4-ethoxybenzoyl)indolizine-1-carboxamide
SMILES	c1cc(ccc1C(=O)c2c(c(c3n2cccc3)C(=O)N)N)OCC
Canonical_SMILES	CCOc1ccc(cc1)C(=O)c1c(N)c(c2n1cccc2)C(=O)N
InChI	1/C18H17N3O3/c1-2-24-12-8-6-11(7-9-12)17(22)16-15(19)14(18(20)23)13-5-3-4-10-21(13)16/h3-10H,2,19H2,1H3,(H2,20,23)/f/h20H2
InChI_3D	1S/C18H17N3O3/c1-2-24-12-8-6-11(7-9-12)17(22)16-15(19)14(18(20)23)13-5-3-4-10-21(13)16/h3-10H,2,19H2,1H3,(H2,20,23)
AuxInfo	1/1/N:17,18,12,13,11,1,2,3,4,14,5,8,9,6,7,10,15,16,20,21,19,22,23,24/E:(6,7)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;s3d4;d6;d7;s9;d11;s12;d13;s5s10;s6;;s17;s9s10s14;s7;s16;d15;d16;s8s18;s1;s2;s3;s4;s11;s12;s13;s14;s17;s17;s17;s18;s18;s20;s20;s21;s21;/rC:1.5878,-3.5151,0;2.8771,-4.6761,0;.9151,-4.2621,0;2.2044,-5.4231,0;2.5653,-3.7259,0;2.6938,.311,0;3.2858,-.5036,0;1.22,-5.2198,0;1.736,0,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;3.2345,-2.9828,0;3.0028,1.262,0;-1.4054,-5.547,0;-.4273,-5.755,0;1.736,-1.0071,0;4.2858,-.5035,0;2.3337,2.0052,0;4.2126,-3.1907,0;3.981,1.4699,0;.5509,-5.963,0;1.434,-3.0393,0;3.3663,-4.7794,0;.4264,-4.1566,0;2.3603,-5.8981,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;-1.3014,-5.058,0;-1.5094,-6.0361,0;-1.8945,-5.4431,0;-.5312,-6.2441,0;-.3233,-5.2659,0;4.5358,-.9365,0;4.5358,-.0705,0;1.8447,1.9013,0;2.4883,2.4807,0;
Duplicates	CHEMBL5199437
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199437.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199437.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199437.sdf