CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198417 (2541340)

Formula C₂₆H₂₂N₂O₄

MW 426.47

InChIKey PNDMBPZHTAYIJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.35

logP 5.5016

PSA 62.06

MR 124.711

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.00645

PM7_Total_Energy_ev -5041.94494

PM7_Electronic_Energy_ev -44219.51024

PM7_Dipole_Debye 6.98897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.432

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 427.45

PM7_COSMO_Volue_cubic_ang 493.73

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 8.432

PM7_Energy_Gap_ev 7.475

PM7_Global_Hardness_ev 3.7375

PM7_Global_Softness_ev 0.26755852842809363

PM7_Chemical_Potential_ev -4.6945

PM7_Electronigativity_ev 4.6945

PM7_Back_Donation_Energy_ev -0.934375

PM7_Electrophilicity_ev 2.9482716053511706

OPENEYE_Name ethyl 6-(3,4-dimethoxyphenyl)indolizino[3,2-c]quinoline-12-carboxylate

SMILES c1ccc2c(c1)c3c(c4ccccn4c3c(n2)c5ccc(c(c5)OC)OC)C(=O)OCC

Canonical_SMILES CCOC(=O)c1c2ccccn2c2c1c1ccccc1nc2c1ccc(c(c1)OC)OC

InChI 1/C26H22N2O4/c1-4-32-26(29)23-19-11-7-8-14-28(19)25-22(23)17-9-5-6-10-18(17)27-24(25)16-12-13-20(30-2)21(15-16)31-3/h5-15H,4H2,1-3H3

InChI_3D 1S/C26H22N2O4/c1-4-32-26(29)23-19-11-7-8-14-28(19)25-22(23)17-9-5-6-10-18(17)27-24(25)16-12-13-20(30-2)21(15-16)31-3/h5-15H,4H2,1-3H3

AuxInfo 1/0/N:23,24,25,26,1,2,19,20,3,5,18,4,6,21,7,10,8,12,17,14,15,9,11,16,13,22,27,28,29,30,31,32/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s8;s4d7;s9;d5s8;d9;s6;s7d14;s10s13;d11;s17;d18;s19;d20;s11;;;;s23;s12d16;s13s17s21;d22;s14s24;s15s25;s22s26;s1;s2;s3;s4;s5;s6;s7;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:-.8777,.4982,0;;-1.7411,-.0096,0;-2.6007,-4.5349,0;.0037,-1.0053,0;-2.6059,-5.5349,0;-.8656,-4.5389,0;-1.7353,-1.0096,0;-2.6075,-1.5147,0;-1.735,-4.0343,0;-3.489,-1.0017,0;-.8632,-1.5101,0;-2.6094,-2.5281,0;-1.7365,-6.0395,0;-.862,-5.544,0;-1.7342,-3.0343,0;-4.3573,-1.5169,0;-5.232,-1.0097,0;-6.1103,-1.5144,0;-6.1086,-2.5318,0;-5.2332,-3.0344,0;-3.4932,-.0017,0;-5.3656,1.4904,0;-2.6104,-7.5349,0;.8701,-5.5479,0;-4.3656,1.4946,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;-2.6293,.5019,0;-1.7417,-7.0394,0;.0029,-6.046,0;-4.3614,.4946,0;-.8815,.9982,0;.4316,.2524,0;-2.1758,.2374,0;-3.0332,-4.2839,0;.4376,-1.2537,0;-3.0398,-5.7833,0;-.4328,-4.2886,0;-5.231,-.5097,0;-6.5433,-1.2643,0;-6.5411,-2.7827,0;-5.2325,-3.5344,0;-5.3635,.9904,0;-5.3677,1.9904,0;-5.8656,1.4883,0;-2.8581,-7.1006,0;-3.0447,-7.7827,0;-2.3626,-7.9692,0;.6211,-5.1143,0;1.1191,-5.9815,0;1.3037,-5.2989,0;-3.8656,1.4967,0;-4.3677,1.9946,0;

Duplicates CHEMBL5198417

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198417.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198417.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198417.sdf

Formula	C₂₆H₂₂N₂O₄
MW	426.47
InChIKey	PNDMBPZHTAYIJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.35
logP	5.5016
PSA	62.06
MR	124.711
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.00645
PM7_Total_Energy_ev	-5041.94494
PM7_Electronic_Energy_ev	-44219.51024
PM7_Dipole_Debye	6.98897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.432
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	427.45
PM7_COSMO_Volue_cubic_ang	493.73
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	8.432
PM7_Energy_Gap_ev	7.475
PM7_Global_Hardness_ev	3.7375
PM7_Global_Softness_ev	0.26755852842809363
PM7_Chemical_Potential_ev	-4.6945
PM7_Electronigativity_ev	4.6945
PM7_Back_Donation_Energy_ev	-0.934375
PM7_Electrophilicity_ev	2.9482716053511706
OPENEYE_Name	ethyl 6-(3,4-dimethoxyphenyl)indolizino[3,2-c]quinoline-12-carboxylate
SMILES	c1ccc2c(c1)c3c(c4ccccn4c3c(n2)c5ccc(c(c5)OC)OC)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1c2ccccn2c2c1c1ccccc1nc2c1ccc(c(c1)OC)OC
InChI	1/C26H22N2O4/c1-4-32-26(29)23-19-11-7-8-14-28(19)25-22(23)17-9-5-6-10-18(17)27-24(25)16-12-13-20(30-2)21(15-16)31-3/h5-15H,4H2,1-3H3
InChI_3D	1S/C26H22N2O4/c1-4-32-26(29)23-19-11-7-8-14-28(19)25-22(23)17-9-5-6-10-18(17)27-24(25)16-12-13-20(30-2)21(15-16)31-3/h5-15H,4H2,1-3H3
AuxInfo	1/0/N:23,24,25,26,1,2,19,20,3,5,18,4,6,21,7,10,8,12,17,14,15,9,11,16,13,22,27,28,29,30,31,32/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s8;s4d7;s9;d5s8;d9;s6;s7d14;s10s13;d11;s17;d18;s19;d20;s11;;;;s23;s12d16;s13s17s21;d22;s14s24;s15s25;s22s26;s1;s2;s3;s4;s5;s6;s7;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:-.8777,.4982,0;;-1.7411,-.0096,0;-2.6007,-4.5349,0;.0037,-1.0053,0;-2.6059,-5.5349,0;-.8656,-4.5389,0;-1.7353,-1.0096,0;-2.6075,-1.5147,0;-1.735,-4.0343,0;-3.489,-1.0017,0;-.8632,-1.5101,0;-2.6094,-2.5281,0;-1.7365,-6.0395,0;-.862,-5.544,0;-1.7342,-3.0343,0;-4.3573,-1.5169,0;-5.232,-1.0097,0;-6.1103,-1.5144,0;-6.1086,-2.5318,0;-5.2332,-3.0344,0;-3.4932,-.0017,0;-5.3656,1.4904,0;-2.6104,-7.5349,0;.8701,-5.5479,0;-4.3656,1.4946,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;-2.6293,.5019,0;-1.7417,-7.0394,0;.0029,-6.046,0;-4.3614,.4946,0;-.8815,.9982,0;.4316,.2524,0;-2.1758,.2374,0;-3.0332,-4.2839,0;.4376,-1.2537,0;-3.0398,-5.7833,0;-.4328,-4.2886,0;-5.231,-.5097,0;-6.5433,-1.2643,0;-6.5411,-2.7827,0;-5.2325,-3.5344,0;-5.3635,.9904,0;-5.3677,1.9904,0;-5.8656,1.4883,0;-2.8581,-7.1006,0;-3.0447,-7.7827,0;-2.3626,-7.9692,0;.6211,-5.1143,0;1.1191,-5.9815,0;1.3037,-5.2989,0;-3.8656,1.4967,0;-4.3677,1.9946,0;
Duplicates	CHEMBL5198417
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198417.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198417.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198417.sdf