CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185476 (2527265)

Formula C₂₃H₁₈N₂O₂

MW 354.41

InChIKey KAOSPWHWFRJEEC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 5.3249

PSA 35.76

MR 108.624

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.46462

PM7_Total_Energy_ev -4028.61239

PM7_Electronic_Energy_ev -32765.77467

PM7_Dipole_Debye 4.93752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.256

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 363.7

PM7_COSMO_Volue_cubic_ang 414.39

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 8.256

PM7_Energy_Gap_ev 7.423

PM7_Global_Hardness_ev 3.7115

PM7_Global_Softness_ev 0.269432843863667

PM7_Chemical_Potential_ev -4.5445

PM7_Electronigativity_ev 4.5445

PM7_Back_Donation_Energy_ev -0.927875

PM7_Electrophilicity_ev 2.7822282432978582

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

SMILES c1ccc2c(c1)c3cc4ccccn4c3c(n2)c5ccc(c(c5)OC)OC

Canonical_SMILES COc1cc(ccc1OC)c1nc2ccccc2c2c1n1ccccc1c2

InChI 1/C23H18N2O2/c1-26-20-11-10-15(13-21(20)27-2)22-23-18(14-16-7-5-6-12-25(16)23)17-8-3-4-9-19(17)24-22/h3-14H,1-2H3

InChI_3D 1S/C23H18N2O2/c1-26-20-11-10-15(13-21(20)27-2)22-23-18(14-16-7-5-6-12-25(16)23)17-8-3-4-9-19(17)24-22/h3-14H,1-2H3

AuxInfo 1/0/N:22,23,1,2,19,20,18,3,5,4,6,21,8,7,11,17,9,10,12,14,15,16,13,24,25,26,27/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s7s9;s4d8;d5s9;d10;s6;s8d14;s11s13;d7;s17;d18;s19;d20;;;s12d16;s13s17s21;s14s22;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:-.8777,.4982,0;;-1.7411,-.0096,0;-2.6007,-4.5349,0;.0037,-1.0053,0;-2.6059,-5.5349,0;-3.489,-1.0017,0;-.8656,-4.5389,0;-1.7353,-1.0096,0;-2.6075,-1.5147,0;-1.735,-4.0343,0;-.8632,-1.5101,0;-2.6094,-2.5281,0;-1.7365,-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;-2.6104,-7.5349,0;.8701,-5.5479,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;-1.7417,-7.0394,0;.0029,-6.046,0;-.8815,.9982,0;.4316,.2524,0;-2.1758,.2374,0;-3.0332,-4.2839,0;.4376,-1.2537,0;-3.0399,-5.7833,0;-3.4911,-.5017,0;-.4328,-4.2886,0;-5.231,-.5097,0;-6.5433,-1.2643,0;-6.5411,-2.7827,0;-5.2325,-3.5344,0;-2.8581,-7.1006,0;-2.3626,-7.9692,0;-3.0447,-7.7827,0;.6211,-5.1143,0;1.1191,-5.9815,0;1.3037,-5.2989,0;

Duplicates CHEMBL5185476

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185476.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185476.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185476.sdf

Formula	C₂₃H₁₈N₂O₂
MW	354.41
InChIKey	KAOSPWHWFRJEEC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	5.3249
PSA	35.76
MR	108.624
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.46462
PM7_Total_Energy_ev	-4028.61239
PM7_Electronic_Energy_ev	-32765.77467
PM7_Dipole_Debye	4.93752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.256
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	363.7
PM7_COSMO_Volue_cubic_ang	414.39
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	8.256
PM7_Energy_Gap_ev	7.423
PM7_Global_Hardness_ev	3.7115
PM7_Global_Softness_ev	0.269432843863667
PM7_Chemical_Potential_ev	-4.5445
PM7_Electronigativity_ev	4.5445
PM7_Back_Donation_Energy_ev	-0.927875
PM7_Electrophilicity_ev	2.7822282432978582
OPENEYE_Name	6-(3,4-dimethoxyphenyl)indolizino[3,2-c]quinoline
SMILES	c1ccc2c(c1)c3cc4ccccn4c3c(n2)c5ccc(c(c5)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)c1nc2ccccc2c2c1n1ccccc1c2
InChI	1/C23H18N2O2/c1-26-20-11-10-15(13-21(20)27-2)22-23-18(14-16-7-5-6-12-25(16)23)17-8-3-4-9-19(17)24-22/h3-14H,1-2H3
InChI_3D	1S/C23H18N2O2/c1-26-20-11-10-15(13-21(20)27-2)22-23-18(14-16-7-5-6-12-25(16)23)17-8-3-4-9-19(17)24-22/h3-14H,1-2H3
AuxInfo	1/0/N:22,23,1,2,19,20,18,3,5,4,6,21,8,7,11,17,9,10,12,14,15,16,13,24,25,26,27/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s7s9;s4d8;d5s9;d10;s6;s8d14;s11s13;d7;s17;d18;s19;d20;;;s12d16;s13s17s21;s14s22;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:-.8777,.4982,0;;-1.7411,-.0096,0;-2.6007,-4.5349,0;.0037,-1.0053,0;-2.6059,-5.5349,0;-3.489,-1.0017,0;-.8656,-4.5389,0;-1.7353,-1.0096,0;-2.6075,-1.5147,0;-1.735,-4.0343,0;-.8632,-1.5101,0;-2.6094,-2.5281,0;-1.7365,-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;-2.6104,-7.5349,0;.8701,-5.5479,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;-1.7417,-7.0394,0;.0029,-6.046,0;-.8815,.9982,0;.4316,.2524,0;-2.1758,.2374,0;-3.0332,-4.2839,0;.4376,-1.2537,0;-3.0399,-5.7833,0;-3.4911,-.5017,0;-.4328,-4.2886,0;-5.231,-.5097,0;-6.5433,-1.2643,0;-6.5411,-2.7827,0;-5.2325,-3.5344,0;-2.8581,-7.1006,0;-2.3626,-7.9692,0;-3.0447,-7.7827,0;.6211,-5.1143,0;1.1191,-5.9815,0;1.3037,-5.2989,0;
Duplicates	CHEMBL5185476
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185476.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185476.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185476.sdf