CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199058 (2542000)

Formula C₃₃H₂₄N₂O₂

MW 480.56

InChIKey WRVAZUFAIHMEFF-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 7

Number_Bonds 67

Rotat_Bonds 4

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 7.89

logP 8.1451

PSA 35.76

MR 151.566

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.6191

PM7_Total_Energy_ev -5337.72031

PM7_Electronic_Energy_ev -52191.4518

PM7_Dipole_Debye 6.57099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.203

PM7_LUMO_Energy_ev -0.884

PM7_COSMO_Area_square_ang 464.38

PM7_COSMO_Volue_cubic_ang 573.74

PM7_Electron_Affinity_ev 0.884

PM7_Ionization_Energy_ev 8.203

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -4.5435

PM7_Electronigativity_ev 4.5435

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 2.820520870337478

OPENEYE_Name 9-(3,5-dimethoxyphenyl)-6-(1-naphthyl)indolizino[3,2-c]quinoline

SMILES c1ccc2c(c1)cccc2c3c4c(cc5n4cc(cc5)c6cc(cc(c6)OC)OC)c7ccccc7n3

Canonical_SMILES COc1cc(OC)cc(c1)c1ccc2n(c1)c1c(c2)c2ccccc2nc1c1cccc2c1cccc2

InChI 1/C33H24N2O2/c1-36-25-16-23(17-26(19-25)37-2)22-14-15-24-18-30-28-11-5-6-13-31(28)34-32(33(30)35(24)20-22)29-12-7-9-21-8-3-4-10-27(21)29/h3-20H,1-2H3

InChI_3D 1S/C33H24N2O2/c1-36-25-16-23(17-26(19-25)37-2)22-14-15-24-18-30-28-11-5-6-13-31(28)34-32(33(30)35(24)20-22)29-12-7-9-21-8-3-4-10-27(21)29/h3-20H,1-2H3

AuxInfo 1/0/N:32,33,1,2,3,4,5,6,9,7,8,10,11,29,28,13,14,12,15,30,16,31,21,27,24,25,17,18,20,19,22,26,23,34,35,36,37/E:(1,2)(16,17)(25,26)(36,37)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;;;;d6s9;d7s16;d8;s12s18;d10s17;d13s14;d11s18;d19;s13d15;d14s15;s20s23;d12;s27;d28;;s21s29d30;;;s22d26;s23s27s30;s24s32;s25s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s29;s30;s32;s32;s32;s33;s33;s33;/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;-7.8414,-2.5366,0;-6.973,-4.0388,0;-8.708,-4.0398,0;-.8681,-5.5451,0;-.8687,-4.5394,0;-1.7353,-1.0096,0;-2.6075,-1.5147,0;-1.735,-4.0343,0;-6.9736,-3.0336,0;-.8632,-1.5101,0;-2.6094,-2.5281,0;-8.7086,-3.0346,0;-7.8402,-4.547,0;-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;-9.5733,-1.5338,0;-6.9733,-6.0465,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;-9.5742,-2.5338,0;-7.8396,-5.547,0;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;-7.8417,-2.0366,0;-6.5391,-4.2872,0;-9.1416,-4.2888,0;-5.231,-.5097,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-9.0733,-1.5343,0;-10.0733,-1.5334,0;-9.5729,-1.0338,0;-6.7236,-5.6133,0;-7.223,-6.4796,0;-6.5401,-6.2962,0;

Duplicates CHEMBL5199058

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199058.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199058.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199058.sdf

Formula	C₃₃H₂₄N₂O₂
MW	480.56
InChIKey	WRVAZUFAIHMEFF-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	7
Number_Bonds	67
Rotat_Bonds	4
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	7.89
logP	8.1451
PSA	35.76
MR	151.566
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.6191
PM7_Total_Energy_ev	-5337.72031
PM7_Electronic_Energy_ev	-52191.4518
PM7_Dipole_Debye	6.57099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.203
PM7_LUMO_Energy_ev	-0.884
PM7_COSMO_Area_square_ang	464.38
PM7_COSMO_Volue_cubic_ang	573.74
PM7_Electron_Affinity_ev	0.884
PM7_Ionization_Energy_ev	8.203
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-4.5435
PM7_Electronigativity_ev	4.5435
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	2.820520870337478
OPENEYE_Name	9-(3,5-dimethoxyphenyl)-6-(1-naphthyl)indolizino[3,2-c]quinoline
SMILES	c1ccc2c(c1)cccc2c3c4c(cc5n4cc(cc5)c6cc(cc(c6)OC)OC)c7ccccc7n3
Canonical_SMILES	COc1cc(OC)cc(c1)c1ccc2n(c1)c1c(c2)c2ccccc2nc1c1cccc2c1cccc2
InChI	1/C33H24N2O2/c1-36-25-16-23(17-26(19-25)37-2)22-14-15-24-18-30-28-11-5-6-13-31(28)34-32(33(30)35(24)20-22)29-12-7-9-21-8-3-4-10-27(21)29/h3-20H,1-2H3
InChI_3D	1S/C33H24N2O2/c1-36-25-16-23(17-26(19-25)37-2)22-14-15-24-18-30-28-11-5-6-13-31(28)34-32(33(30)35(24)20-22)29-12-7-9-21-8-3-4-10-27(21)29/h3-20H,1-2H3
AuxInfo	1/0/N:32,33,1,2,3,4,5,6,9,7,8,10,11,29,28,13,14,12,15,30,16,31,21,27,24,25,17,18,20,19,22,26,23,34,35,36,37/E:(1,2)(16,17)(25,26)(36,37)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;;;;d6s9;d7s16;d8;s12s18;d10s17;d13s14;d11s18;d19;s13d15;d14s15;s20s23;d12;s27;d28;;s21s29d30;;;s22d26;s23s27s30;s24s32;s25s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s29;s30;s32;s32;s32;s33;s33;s33;/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;-7.8414,-2.5366,0;-6.973,-4.0388,0;-8.708,-4.0398,0;-.8681,-5.5451,0;-.8687,-4.5394,0;-1.7353,-1.0096,0;-2.6075,-1.5147,0;-1.735,-4.0343,0;-6.9736,-3.0336,0;-.8632,-1.5101,0;-2.6094,-2.5281,0;-8.7086,-3.0346,0;-7.8402,-4.547,0;-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;-9.5733,-1.5338,0;-6.9733,-6.0465,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;-9.5742,-2.5338,0;-7.8396,-5.547,0;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;-7.8417,-2.0366,0;-6.5391,-4.2872,0;-9.1416,-4.2888,0;-5.231,-.5097,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-9.0733,-1.5343,0;-10.0733,-1.5334,0;-9.5729,-1.0338,0;-6.7236,-5.6133,0;-7.223,-6.4796,0;-6.5401,-6.2962,0;
Duplicates	CHEMBL5199058
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199058.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199058.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199058.sdf