CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198255 (2541172)

Formula C₂₁H₁₄N₂

MW 294.36

InChIKey GGWFQDIIDPLEGL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 0

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 5.27

logP 5.3077

PSA 17.3

MR 95.64

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.9649

PM7_Total_Energy_ev -3139.02504

PM7_Electronic_Energy_ev -24104.75654

PM7_Dipole_Debye 3.78907

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.326

PM7_LUMO_Energy_ev -0.866

PM7_COSMO_Area_square_ang 310.84

PM7_COSMO_Volue_cubic_ang 349.62

PM7_Electron_Affinity_ev 0.866

PM7_Ionization_Energy_ev 8.326

PM7_Energy_Gap_ev 7.46

PM7_Global_Hardness_ev 3.73

PM7_Global_Softness_ev 0.2680965147453083

PM7_Chemical_Potential_ev -4.596

PM7_Electronigativity_ev 4.596

PM7_Back_Donation_Energy_ev -0.9325

PM7_Electrophilicity_ev 2.831530294906166

OPENEYE_Name 6-phenylindolizino[3,2-c]quinoline

SMILES c1ccc(cc1)c2c3c(cc4n3cccc4)c5ccccc5n2

Canonical_SMILES c1ccc(cc1)c1nc2ccccc2c2c1n1ccccc1c2

InChI 1/C21H14N2/c1-2-8-15(9-3-1)20-21-18(14-16-10-6-7-13-23(16)21)17-11-4-5-12-19(17)22-20/h1-14H

InChI_3D 1S/C21H14N2/c1-2-8-15(9-3-1)20-21-18(14-16-10-6-7-13-23(16)21)17-11-4-5-12-19(17)22-20/h1-14H

AuxInfo 1/0/N:1,3,4,2,5,19,20,7,8,18,6,9,21,10,13,17,11,12,14,16,15,22,23/E:(2,3)(8,9)/rA:37nCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;s10s11;d7s8;d9s11;d12;s13s15;d10;s17;d18;s19;d20;s14d16;s15s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s20;s21;/rC:-1.7366,-6.0447,0;-.8777,.4982,0;-2.6037,-5.5465,0;-.8687,-5.5479,0;;-1.7411,-.0096,0;-2.6029,-4.5413,0;-.8679,-4.5427,0;.0037,-1.0053,0;-3.489,-1.0017,0;-1.7353,-1.0096,0;-2.6075,-1.5147,0;-1.735,-4.0343,0;-.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;-6.1086,-2.5318,0;-5.2332,-3.0344,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;-1.7371,-6.5447,0;-.8815,.9982,0;-3.0366,-5.7968,0;-.4363,-5.7989,0;.4316,.2524,0;-2.1758,.2374,0;-3.0365,-4.2922,0;-.434,-4.2943,0;.4376,-1.2537,0;-3.4911,-.5017,0;-5.231,-.5097,0;-6.5433,-1.2643,0;-6.5411,-2.7827,0;-5.2325,-3.5344,0;

Duplicates CHEMBL5198255

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198255.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198255.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198255.sdf

Formula	C₂₁H₁₄N₂
MW	294.36
InChIKey	GGWFQDIIDPLEGL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	0
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	5.27
logP	5.3077
PSA	17.3
MR	95.64
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.9649
PM7_Total_Energy_ev	-3139.02504
PM7_Electronic_Energy_ev	-24104.75654
PM7_Dipole_Debye	3.78907
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.326
PM7_LUMO_Energy_ev	-0.866
PM7_COSMO_Area_square_ang	310.84
PM7_COSMO_Volue_cubic_ang	349.62
PM7_Electron_Affinity_ev	0.866
PM7_Ionization_Energy_ev	8.326
PM7_Energy_Gap_ev	7.46
PM7_Global_Hardness_ev	3.73
PM7_Global_Softness_ev	0.2680965147453083
PM7_Chemical_Potential_ev	-4.596
PM7_Electronigativity_ev	4.596
PM7_Back_Donation_Energy_ev	-0.9325
PM7_Electrophilicity_ev	2.831530294906166
OPENEYE_Name	6-phenylindolizino[3,2-c]quinoline
SMILES	c1ccc(cc1)c2c3c(cc4n3cccc4)c5ccccc5n2
Canonical_SMILES	c1ccc(cc1)c1nc2ccccc2c2c1n1ccccc1c2
InChI	1/C21H14N2/c1-2-8-15(9-3-1)20-21-18(14-16-10-6-7-13-23(16)21)17-11-4-5-12-19(17)22-20/h1-14H
InChI_3D	1S/C21H14N2/c1-2-8-15(9-3-1)20-21-18(14-16-10-6-7-13-23(16)21)17-11-4-5-12-19(17)22-20/h1-14H
AuxInfo	1/0/N:1,3,4,2,5,19,20,7,8,18,6,9,21,10,13,17,11,12,14,16,15,22,23/E:(2,3)(8,9)/rA:37nCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;s10s11;d7s8;d9s11;d12;s13s15;d10;s17;d18;s19;d20;s14d16;s15s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s20;s21;/rC:-1.7366,-6.0447,0;-.8777,.4982,0;-2.6037,-5.5465,0;-.8687,-5.5479,0;;-1.7411,-.0096,0;-2.6029,-4.5413,0;-.8679,-4.5427,0;.0037,-1.0053,0;-3.489,-1.0017,0;-1.7353,-1.0096,0;-2.6075,-1.5147,0;-1.735,-4.0343,0;-.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;-6.1086,-2.5318,0;-5.2332,-3.0344,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;-1.7371,-6.5447,0;-.8815,.9982,0;-3.0366,-5.7968,0;-.4363,-5.7989,0;.4316,.2524,0;-2.1758,.2374,0;-3.0365,-4.2922,0;-.434,-4.2943,0;.4376,-1.2537,0;-3.4911,-.5017,0;-5.231,-.5097,0;-6.5433,-1.2643,0;-6.5411,-2.7827,0;-5.2325,-3.5344,0;
Duplicates	CHEMBL5198255
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198255.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198255.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198255.sdf