CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188697 (2530688)

Formula C₂₃H₁₈N₂O

MW 338.41

InChIKey VHHDRRQVEYSDGC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.42

logP 5.6247

PSA 26.53

MR 107.098

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.06651

PM7_Total_Energy_ev -3734.00945

PM7_Electronic_Energy_ev -30331.2671

PM7_Dipole_Debye 4.26667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.198

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 357.49

PM7_COSMO_Volue_cubic_ang 406.1

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 8.198

PM7_Energy_Gap_ev 7.367

PM7_Global_Hardness_ev 3.6835

PM7_Global_Softness_ev 0.27148092846477534

PM7_Chemical_Potential_ev -4.5145

PM7_Electronigativity_ev 4.5145

PM7_Back_Donation_Energy_ev -0.920875

PM7_Electrophilicity_ev 2.766487070720782

OPENEYE_Name 6-(3-methoxyphenyl)-11-methyl-indolizino[3,2-c]quinoline

SMILES c1ccc2c(c1)c3cc4c(cccn4c3c(n2)c5cccc(c5)OC)C

Canonical_SMILES COc1cccc(c1)c1nc2ccccc2c2c1n1cccc(c1c2)C

InChI 1/C23H18N2O/c1-15-7-6-12-25-21(15)14-19-18-10-3-4-11-20(18)24-22(23(19)25)16-8-5-9-17(13-16)26-2/h3-14H,1-2H3

InChI_3D 1S/C23H18N2O/c1-15-7-6-12-25-21(15)14-19-18-10-3-4-11-20(18)24-22(23(19)25)16-8-5-9-17(13-16)26-2/h3-14H,1-2H3

AuxInfo 1/0/N:22,23,1,2,3,18,19,5,7,4,6,20,9,8,21,12,15,10,11,13,17,16,14,24,25,26/rA:44nCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d4;s8s10;s5d9;d6s10;d11;d7s9;s12s14;d8;;s18;d18;s17d19;s21;;s13d16;s14s17s20;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:-.8777,.4982,0;;-2.6065,-6.2849,0;-1.7411,-.0096,0;-2.6014,-5.2849,0;.0037,-1.0053,0;-1.7371,-6.7895,0;-3.489,-1.0017,0;-.8662,-5.2889,0;-1.7353,-1.0096,0;-2.6075,-1.5147,0;-1.7356,-4.7843,0;-.8632,-1.5101,0;-2.6094,-2.5281,0;-.8626,-6.294,0;-1.7342,-3.0343,0;-4.3573,-1.5169,0;-6.1086,-2.5318,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;-5.23,-.0097,0;0,-7.796,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;.0023,-6.796,0;-.8815,.9982,0;.4316,.2524,0;-3.0405,-6.5333,0;-2.1758,.2374,0;-3.0338,-5.0339,0;.4376,-1.2537,0;-1.7397,-7.2894,0;-3.4911,-.5017,0;-.4334,-5.0386,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-5.73,-.0087,0;-4.73,-.0107,0;-5.2291,.4903,0;.5,-7.7971,0;-.5,-7.7948,0;-.0011,-8.296,0;

Duplicates CHEMBL5188697

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188697.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188697.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188697.sdf

Formula	C₂₃H₁₈N₂O
MW	338.41
InChIKey	VHHDRRQVEYSDGC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.42
logP	5.6247
PSA	26.53
MR	107.098
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.06651
PM7_Total_Energy_ev	-3734.00945
PM7_Electronic_Energy_ev	-30331.2671
PM7_Dipole_Debye	4.26667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.198
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	357.49
PM7_COSMO_Volue_cubic_ang	406.1
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	8.198
PM7_Energy_Gap_ev	7.367
PM7_Global_Hardness_ev	3.6835
PM7_Global_Softness_ev	0.27148092846477534
PM7_Chemical_Potential_ev	-4.5145
PM7_Electronigativity_ev	4.5145
PM7_Back_Donation_Energy_ev	-0.920875
PM7_Electrophilicity_ev	2.766487070720782
OPENEYE_Name	6-(3-methoxyphenyl)-11-methyl-indolizino[3,2-c]quinoline
SMILES	c1ccc2c(c1)c3cc4c(cccn4c3c(n2)c5cccc(c5)OC)C
Canonical_SMILES	COc1cccc(c1)c1nc2ccccc2c2c1n1cccc(c1c2)C
InChI	1/C23H18N2O/c1-15-7-6-12-25-21(15)14-19-18-10-3-4-11-20(18)24-22(23(19)25)16-8-5-9-17(13-16)26-2/h3-14H,1-2H3
InChI_3D	1S/C23H18N2O/c1-15-7-6-12-25-21(15)14-19-18-10-3-4-11-20(18)24-22(23(19)25)16-8-5-9-17(13-16)26-2/h3-14H,1-2H3
AuxInfo	1/0/N:22,23,1,2,3,18,19,5,7,4,6,20,9,8,21,12,15,10,11,13,17,16,14,24,25,26/rA:44nCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d4;s8s10;s5d9;d6s10;d11;d7s9;s12s14;d8;;s18;d18;s17d19;s21;;s13d16;s14s17s20;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:-.8777,.4982,0;;-2.6065,-6.2849,0;-1.7411,-.0096,0;-2.6014,-5.2849,0;.0037,-1.0053,0;-1.7371,-6.7895,0;-3.489,-1.0017,0;-.8662,-5.2889,0;-1.7353,-1.0096,0;-2.6075,-1.5147,0;-1.7356,-4.7843,0;-.8632,-1.5101,0;-2.6094,-2.5281,0;-.8626,-6.294,0;-1.7342,-3.0343,0;-4.3573,-1.5169,0;-6.1086,-2.5318,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;-5.23,-.0097,0;0,-7.796,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;.0023,-6.796,0;-.8815,.9982,0;.4316,.2524,0;-3.0405,-6.5333,0;-2.1758,.2374,0;-3.0338,-5.0339,0;.4376,-1.2537,0;-1.7397,-7.2894,0;-3.4911,-.5017,0;-.4334,-5.0386,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-5.73,-.0087,0;-4.73,-.0107,0;-5.2291,.4903,0;.5,-7.7971,0;-.5,-7.7948,0;-.0011,-8.296,0;
Duplicates	CHEMBL5188697
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188697.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188697.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188697.sdf