CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198949 (2541901)

Formula C₂₂H₁₆N₂O

MW 324.38

InChIKey AQVJESQOCDTGMV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 45

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 5.13

logP 5.3163

PSA 26.53

MR 102.132

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.73161

PM7_Total_Energy_ev -3583.95938

PM7_Electronic_Energy_ev -28056.94656

PM7_Dipole_Debye 3.96306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.281

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 339.88

PM7_COSMO_Volue_cubic_ang 382.41

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 8.281

PM7_Energy_Gap_ev 7.447

PM7_Global_Hardness_ev 3.7235

PM7_Global_Softness_ev 0.26856452262656105

PM7_Chemical_Potential_ev -4.5575

PM7_Electronigativity_ev 4.5575

PM7_Back_Donation_Energy_ev -0.930875

PM7_Electrophilicity_ev 2.7891508325500203

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

SMILES c1ccc2c(c1)c3cc4ccccn4c3c(n2)c5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)c1nc2ccccc2c2c1n1ccccc1c2

InChI 1/C22H16N2O/c1-25-17-11-9-15(10-12-17)21-22-19(14-16-6-4-5-13-24(16)22)18-7-2-3-8-20(18)23-21/h2-14H,1H3

InChI_3D 1S/C22H16N2O/c1-25-17-11-9-15(10-12-17)21-22-19(14-16-6-4-5-13-24(16)22)18-7-2-3-8-20(18)23-21/h2-14H,1H3

AuxInfo 1/0/N:22,1,2,19,20,18,3,6,4,5,7,8,21,9,12,17,15,10,11,13,16,14,23,24,25/E:(9,10)(11,12)/rA:41nCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s9s10;s4d5;d6s10;d11;s7d8;s12s14;d9;s17;d18;s19;d20;;s13d16;s14s17s21;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s21;s22;s22;s22;/rC:-.8777,.4982,0;;-1.7411,-.0096,0;-.8679,-4.5325,0;-2.6029,-4.5311,0;.0037,-1.0053,0;-.8687,-5.5377,0;-2.6037,-5.5363,0;-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;-1.7366,-6.0447,0;-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;-2.6045,-8.294,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;-1.7381,-7.7947,0;-.8815,.9982,0;.4316,.2524,0;-2.1758,.2374,0;-.4351,-4.2822,0;-3.0354,-4.2801,0;.4376,-1.2537,0;-.4352,-5.7868,0;-3.0377,-5.7847,0;-3.4911,-.5017,0;-5.231,-.5097,0;-6.5433,-1.2643,0;-6.5411,-2.7827,0;-5.2325,-3.5344,0;-2.8541,-7.8608,0;-2.3549,-8.7272,0;-3.0377,-8.5436,0;

Duplicates CHEMBL5198949

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198949.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198949.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198949.sdf

Formula	C₂₂H₁₆N₂O
MW	324.38
InChIKey	AQVJESQOCDTGMV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	45
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	5.13
logP	5.3163
PSA	26.53
MR	102.132
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.73161
PM7_Total_Energy_ev	-3583.95938
PM7_Electronic_Energy_ev	-28056.94656
PM7_Dipole_Debye	3.96306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.281
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	339.88
PM7_COSMO_Volue_cubic_ang	382.41
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	8.281
PM7_Energy_Gap_ev	7.447
PM7_Global_Hardness_ev	3.7235
PM7_Global_Softness_ev	0.26856452262656105
PM7_Chemical_Potential_ev	-4.5575
PM7_Electronigativity_ev	4.5575
PM7_Back_Donation_Energy_ev	-0.930875
PM7_Electrophilicity_ev	2.7891508325500203
OPENEYE_Name	6-(4-methoxyphenyl)indolizino[3,2-c]quinoline
SMILES	c1ccc2c(c1)c3cc4ccccn4c3c(n2)c5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)c1nc2ccccc2c2c1n1ccccc1c2
InChI	1/C22H16N2O/c1-25-17-11-9-15(10-12-17)21-22-19(14-16-6-4-5-13-24(16)22)18-7-2-3-8-20(18)23-21/h2-14H,1H3
InChI_3D	1S/C22H16N2O/c1-25-17-11-9-15(10-12-17)21-22-19(14-16-6-4-5-13-24(16)22)18-7-2-3-8-20(18)23-21/h2-14H,1H3
AuxInfo	1/0/N:22,1,2,19,20,18,3,6,4,5,7,8,21,9,12,17,15,10,11,13,16,14,23,24,25/E:(9,10)(11,12)/rA:41nCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s9s10;s4d5;d6s10;d11;s7d8;s12s14;d9;s17;d18;s19;d20;;s13d16;s14s17s21;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s21;s22;s22;s22;/rC:-.8777,.4982,0;;-1.7411,-.0096,0;-.8679,-4.5325,0;-2.6029,-4.5311,0;.0037,-1.0053,0;-.8687,-5.5377,0;-2.6037,-5.5363,0;-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;-1.7366,-6.0447,0;-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;-2.6045,-8.294,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;-1.7381,-7.7947,0;-.8815,.9982,0;.4316,.2524,0;-2.1758,.2374,0;-.4351,-4.2822,0;-3.0354,-4.2801,0;.4376,-1.2537,0;-.4352,-5.7868,0;-3.0377,-5.7847,0;-3.4911,-.5017,0;-5.231,-.5097,0;-6.5433,-1.2643,0;-6.5411,-2.7827,0;-5.2325,-3.5344,0;-2.8541,-7.8608,0;-2.3549,-8.7272,0;-3.0377,-8.5436,0;
Duplicates	CHEMBL5198949
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198949.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198949.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198949.sdf