CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196536 (2539337)

Formula C₂₆H₁₈N₂

MW 358.44

InChIKey CYQSPERPCCPCEK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 51

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.62

logP 6.7693

PSA 17.3

MR 118.112

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.86951

PM7_Total_Energy_ev -3807.26331

PM7_Electronic_Energy_ev -33135.81461

PM7_Dipole_Debye 4.60475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.22

PM7_LUMO_Energy_ev -0.869

PM7_COSMO_Area_square_ang 362.37

PM7_COSMO_Volue_cubic_ang 428.71

PM7_Electron_Affinity_ev 0.869

PM7_Ionization_Energy_ev 8.22

PM7_Energy_Gap_ev 7.351

PM7_Global_Hardness_ev 3.6755

PM7_Global_Softness_ev 0.2720718269623181

PM7_Chemical_Potential_ev -4.5445

PM7_Electronigativity_ev 4.5445

PM7_Back_Donation_Energy_ev -0.918875

PM7_Electrophilicity_ev 2.8094790164603456

OPENEYE_Name 9-methyl-6-(1-naphthyl)indolizino[3,2-c]quinoline

SMILES c1ccc2c(c1)cccc2c3c4c(cc5n4cc(cc5)C)c6ccccc6n3

Canonical_SMILES Cc1ccc2n(c1)c1c(nc3c(c1c2)cccc3)c1cccc2c1cccc2

InChI 1/C26H18N2/c1-17-13-14-19-15-23-21-10-4-5-12-24(21)27-25(26(23)28(19)16-17)22-11-6-8-18-7-2-3-9-20(18)22/h2-16H,1H3

InChI_3D 1S/C26H18N2/c1-17-13-14-19-15-23-21-10-4-5-12-24(21)27-25(26(23)28(19)16-17)22-11-6-8-18-7-2-3-9-20(18)22/h2-16H,1H3

AuxInfo 1/0/N:26,1,2,3,4,5,6,9,7,8,10,11,23,22,12,24,25,13,21,14,15,17,16,18,20,19,27,28/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;d6s9;d7s13;d8;s12s15;d10s14;d11s15;d16;s17s19;d12;s21;d22;;s23d24;s25;s18d20;s19s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s24;s26;s26;s26;/rC:.869,-5.5419,0;.8671,-4.5362,0;-.8777,.4982,0;;-2.6058,-5.5461,0;.002,-6.0413,0;-.0017,-4.03,0;-1.7411,-.0096,0;-1.7339,-6.0456,0;-2.6064,-4.5404,0;.0037,-1.0053,0;-3.489,-1.0017,0;-.8681,-5.5451,0;-.8687,-4.5394,0;-1.7353,-1.0096,0;-2.6075,-1.5147,0;-1.735,-4.0343,0;-.8632,-1.5101,0;-2.6094,-2.5281,0;-1.7342,-3.0343,0;-4.3573,-1.5169,0;-5.232,-1.0097,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-6.1086,-2.5318,0;-6.9736,-3.0336,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;1.3021,-5.7917,0;1.3004,-4.2866,0;-.8815,.9982,0;.4316,.2524,0;-3.0383,-5.797,0;.0031,-6.5413,0;-.0026,-3.53,0;-2.1758,.2374,0;-1.7329,-6.5456,0;-3.0398,-4.2911,0;.4376,-1.2537,0;-3.4911,-.5017,0;-5.231,-.5097,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-7.2245,-2.6011,0;-6.7227,-3.4661,0;-7.4061,-3.2845,0;

Duplicates CHEMBL5196536

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196536.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196536.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196536.sdf

Formula	C₂₆H₁₈N₂
MW	358.44
InChIKey	CYQSPERPCCPCEK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	51
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.62
logP	6.7693
PSA	17.3
MR	118.112
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.86951
PM7_Total_Energy_ev	-3807.26331
PM7_Electronic_Energy_ev	-33135.81461
PM7_Dipole_Debye	4.60475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.22
PM7_LUMO_Energy_ev	-0.869
PM7_COSMO_Area_square_ang	362.37
PM7_COSMO_Volue_cubic_ang	428.71
PM7_Electron_Affinity_ev	0.869
PM7_Ionization_Energy_ev	8.22
PM7_Energy_Gap_ev	7.351
PM7_Global_Hardness_ev	3.6755
PM7_Global_Softness_ev	0.2720718269623181
PM7_Chemical_Potential_ev	-4.5445
PM7_Electronigativity_ev	4.5445
PM7_Back_Donation_Energy_ev	-0.918875
PM7_Electrophilicity_ev	2.8094790164603456
OPENEYE_Name	9-methyl-6-(1-naphthyl)indolizino[3,2-c]quinoline
SMILES	c1ccc2c(c1)cccc2c3c4c(cc5n4cc(cc5)C)c6ccccc6n3
Canonical_SMILES	Cc1ccc2n(c1)c1c(nc3c(c1c2)cccc3)c1cccc2c1cccc2
InChI	1/C26H18N2/c1-17-13-14-19-15-23-21-10-4-5-12-24(21)27-25(26(23)28(19)16-17)22-11-6-8-18-7-2-3-9-20(18)22/h2-16H,1H3
InChI_3D	1S/C26H18N2/c1-17-13-14-19-15-23-21-10-4-5-12-24(21)27-25(26(23)28(19)16-17)22-11-6-8-18-7-2-3-9-20(18)22/h2-16H,1H3
AuxInfo	1/0/N:26,1,2,3,4,5,6,9,7,8,10,11,23,22,12,24,25,13,21,14,15,17,16,18,20,19,27,28/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;d6s9;d7s13;d8;s12s15;d10s14;d11s15;d16;s17s19;d12;s21;d22;;s23d24;s25;s18d20;s19s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s24;s26;s26;s26;/rC:.869,-5.5419,0;.8671,-4.5362,0;-.8777,.4982,0;;-2.6058,-5.5461,0;.002,-6.0413,0;-.0017,-4.03,0;-1.7411,-.0096,0;-1.7339,-6.0456,0;-2.6064,-4.5404,0;.0037,-1.0053,0;-3.489,-1.0017,0;-.8681,-5.5451,0;-.8687,-4.5394,0;-1.7353,-1.0096,0;-2.6075,-1.5147,0;-1.735,-4.0343,0;-.8632,-1.5101,0;-2.6094,-2.5281,0;-1.7342,-3.0343,0;-4.3573,-1.5169,0;-5.232,-1.0097,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-6.1086,-2.5318,0;-6.9736,-3.0336,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;1.3021,-5.7917,0;1.3004,-4.2866,0;-.8815,.9982,0;.4316,.2524,0;-3.0383,-5.797,0;.0031,-6.5413,0;-.0026,-3.53,0;-2.1758,.2374,0;-1.7329,-6.5456,0;-3.0398,-4.2911,0;.4376,-1.2537,0;-3.4911,-.5017,0;-5.231,-.5097,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-7.2245,-2.6011,0;-6.7227,-3.4661,0;-7.4061,-3.2845,0;
Duplicates	CHEMBL5196536
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196536.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196536.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196536.sdf