CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189629 (2531721)

Formula C₂₃H₁₈N₂

MW 322.41

InChIKey OWJFSPAVCOOVHI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 47

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 5.86

logP 5.9245

PSA 17.3

MR 105.572

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.22725

PM7_Total_Energy_ev -3439.29271

PM7_Electronic_Energy_ev -27991.69171

PM7_Dipole_Debye 4.10221

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.204

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 347.32

PM7_COSMO_Volue_cubic_ang 393.35

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 8.204

PM7_Energy_Gap_ev 7.416

PM7_Global_Hardness_ev 3.708

PM7_Global_Softness_ev 0.2696871628910464

PM7_Chemical_Potential_ev -4.496

PM7_Electronigativity_ev 4.496

PM7_Back_Donation_Energy_ev -0.927

PM7_Electrophilicity_ev 2.725730312837109

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

SMILES c1ccc2c(c1)c3cc4c(cccn4c3c(n2)c5ccc(cc5)C)C

Canonical_SMILES Cc1ccc(cc1)c1nc2ccccc2c2c1n1cccc(c1c2)C

InChI 1/C23H18N2/c1-15-9-11-17(12-10-15)22-23-19(18-7-3-4-8-20(18)24-22)14-21-16(2)6-5-13-25(21)23/h3-14H,1-2H3

InChI_3D 1S/C23H18N2/c1-15-9-11-17(12-10-15)22-23-19(18-7-3-4-8-20(18)24-22)14-21-16(2)6-5-13-25(21)23/h3-14H,1-2H3

AuxInfo 1/0/N:22,23,1,2,18,19,3,8,6,7,4,5,20,9,13,21,12,10,11,14,17,16,15,24,25/E:(9,10)(11,12)/rA:43nCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s9s10;s4d5;s6d7;d8s10;d11;s12s15;d9;;s18;d18;s17d19;s13;s21;s14d16;s15s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:-.8777,.4982,0;;-1.7411,-.0096,0;-.8679,-4.5325,0;-2.6029,-4.5311,0;-.8687,-5.5377,0;-2.6037,-5.5363,0;.0037,-1.0053,0;-3.489,-1.0017,0;-1.7353,-1.0096,0;-2.6075,-1.5147,0;-1.735,-4.0343,0;-1.7366,-6.0447,0;-.8632,-1.5101,0;-2.6094,-2.5281,0;-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;-1.7375,-7.0447,0;-5.23,-.0097,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;-.8815,.9982,0;.4316,.2524,0;-2.1758,.2374,0;-.4351,-4.2822,0;-3.0354,-4.2801,0;-.4352,-5.7868,0;-3.0377,-5.7847,0;.4376,-1.2537,0;-3.4911,-.5017,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-1.2375,-7.0451,0;-2.2375,-7.0443,0;-1.7379,-7.5447,0;-5.73,-.0087,0;-4.73,-.0107,0;-5.2291,.4903,0;

Duplicates CHEMBL5189629

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189629.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189629.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189629.sdf

Formula	C₂₃H₁₈N₂
MW	322.41
InChIKey	OWJFSPAVCOOVHI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	47
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	5.86
logP	5.9245
PSA	17.3
MR	105.572
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.22725
PM7_Total_Energy_ev	-3439.29271
PM7_Electronic_Energy_ev	-27991.69171
PM7_Dipole_Debye	4.10221
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.204
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	347.32
PM7_COSMO_Volue_cubic_ang	393.35
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	8.204
PM7_Energy_Gap_ev	7.416
PM7_Global_Hardness_ev	3.708
PM7_Global_Softness_ev	0.2696871628910464
PM7_Chemical_Potential_ev	-4.496
PM7_Electronigativity_ev	4.496
PM7_Back_Donation_Energy_ev	-0.927
PM7_Electrophilicity_ev	2.725730312837109
OPENEYE_Name	11-methyl-6-(p-tolyl)indolizino[3,2-c]quinoline
SMILES	c1ccc2c(c1)c3cc4c(cccn4c3c(n2)c5ccc(cc5)C)C
Canonical_SMILES	Cc1ccc(cc1)c1nc2ccccc2c2c1n1cccc(c1c2)C
InChI	1/C23H18N2/c1-15-9-11-17(12-10-15)22-23-19(18-7-3-4-8-20(18)24-22)14-21-16(2)6-5-13-25(21)23/h3-14H,1-2H3
InChI_3D	1S/C23H18N2/c1-15-9-11-17(12-10-15)22-23-19(18-7-3-4-8-20(18)24-22)14-21-16(2)6-5-13-25(21)23/h3-14H,1-2H3
AuxInfo	1/0/N:22,23,1,2,18,19,3,8,6,7,4,5,20,9,13,21,12,10,11,14,17,16,15,24,25/E:(9,10)(11,12)/rA:43nCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s9s10;s4d5;s6d7;d8s10;d11;s12s15;d9;;s18;d18;s17d19;s13;s21;s14d16;s15s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:-.8777,.4982,0;;-1.7411,-.0096,0;-.8679,-4.5325,0;-2.6029,-4.5311,0;-.8687,-5.5377,0;-2.6037,-5.5363,0;.0037,-1.0053,0;-3.489,-1.0017,0;-1.7353,-1.0096,0;-2.6075,-1.5147,0;-1.735,-4.0343,0;-1.7366,-6.0447,0;-.8632,-1.5101,0;-2.6094,-2.5281,0;-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;-1.7375,-7.0447,0;-5.23,-.0097,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;-.8815,.9982,0;.4316,.2524,0;-2.1758,.2374,0;-.4351,-4.2822,0;-3.0354,-4.2801,0;-.4352,-5.7868,0;-3.0377,-5.7847,0;.4376,-1.2537,0;-3.4911,-.5017,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-1.2375,-7.0451,0;-2.2375,-7.0443,0;-1.7379,-7.5447,0;-5.73,-.0087,0;-4.73,-.0107,0;-5.2291,.4903,0;
Duplicates	CHEMBL5189629
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189629.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189629.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189629.sdf