CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188695 (2530686)

Formula C₁₇H₁₂N₂O₂

MW 276.29

InChIKey SQOUFPYKWPJARL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 4.0516

PSA 48.15

MR 81.238

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.63035

PM7_Total_Energy_ev -3210.46705

PM7_Electronic_Energy_ev -21780.5172

PM7_Dipole_Debye 3.39944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -1.395

PM7_COSMO_Area_square_ang 291.12

PM7_COSMO_Volue_cubic_ang 313.61

PM7_Electron_Affinity_ev 1.395

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 7.445

PM7_Global_Hardness_ev 3.7225

PM7_Global_Softness_ev 0.2686366689053056

PM7_Chemical_Potential_ev -5.1175

PM7_Electronigativity_ev 5.1175

PM7_Back_Donation_Energy_ev -0.930625

PM7_Electrophilicity_ev 3.5176368368032236

OPENEYE_Name 4-(4-methoxyphenyl)furo[2,3-c][1,8]naphthyridine

SMILES c1cc2c3ccoc3c(nc2nc1)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)c1nc2ncccc2c2c1occ2

InChI 1/C17H12N2O2/c1-20-12-6-4-11(5-7-12)15-16-13(8-10-21-16)14-3-2-9-18-17(14)19-15/h2-10H,1H3

InChI_3D 1S/C17H12N2O2/c1-20-12-6-4-11(5-7-12)15-16-13(8-10-21-16)14-3-2-9-18-17(14)19-15/h2-10H,1H3

AuxInfo 1/0/N:17,1,2,3,4,5,6,7,8,9,12,14,11,10,15,13,16,18,19,21,20/E:(4,5)(6,7)/rA:33nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;d7;s2;s7d10;s3d4;s11;s5d6;s12d13;s10;;d8s16;s15d16;s9s13;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;/rC:0,1.0056,0;.8679,1.5134,0;5.2054,.0053,0;4.3384,-1.4975,0;6.0761,-.497,0;5.2091,-1.9999,0;2.814,2.4976,0;;3.817,2.5999,0;1.7358,1.0056,0;2.6012,1.5124,0;4.341,-.4975,0;3.4726,1.0054,0;6.0824,-1.5021,0;3.4748,.0022,0;1.7371,0,0;7.8144,-1.5016,0;.8679,-.4978,0;2.6038,-.4989,0;4.224,1.6775,0;6.9486,-2.0018,0;-.4337,1.2543,0;.8679,2.0134,0;5.2045,.5053,0;3.9051,-1.7471,0;6.5083,-.2456,0;5.2078,-2.4998,0;2.4806,2.8702,0;-.4327,-.2506,0;4.0684,3.0321,0;7.5643,-1.0686,0;8.0646,-1.9345,0;8.2474,-1.2514,0;

Duplicates CHEMBL5188695

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188695.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188695.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188695.sdf

Formula	C₁₇H₁₂N₂O₂
MW	276.29
InChIKey	SQOUFPYKWPJARL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	4.0516
PSA	48.15
MR	81.238
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.63035
PM7_Total_Energy_ev	-3210.46705
PM7_Electronic_Energy_ev	-21780.5172
PM7_Dipole_Debye	3.39944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-1.395
PM7_COSMO_Area_square_ang	291.12
PM7_COSMO_Volue_cubic_ang	313.61
PM7_Electron_Affinity_ev	1.395
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	7.445
PM7_Global_Hardness_ev	3.7225
PM7_Global_Softness_ev	0.2686366689053056
PM7_Chemical_Potential_ev	-5.1175
PM7_Electronigativity_ev	5.1175
PM7_Back_Donation_Energy_ev	-0.930625
PM7_Electrophilicity_ev	3.5176368368032236
OPENEYE_Name	4-(4-methoxyphenyl)furo[2,3-c][1,8]naphthyridine
SMILES	c1cc2c3ccoc3c(nc2nc1)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)c1nc2ncccc2c2c1occ2
InChI	1/C17H12N2O2/c1-20-12-6-4-11(5-7-12)15-16-13(8-10-21-16)14-3-2-9-18-17(14)19-15/h2-10H,1H3
InChI_3D	1S/C17H12N2O2/c1-20-12-6-4-11(5-7-12)15-16-13(8-10-21-16)14-3-2-9-18-17(14)19-15/h2-10H,1H3
AuxInfo	1/0/N:17,1,2,3,4,5,6,7,8,9,12,14,11,10,15,13,16,18,19,21,20/E:(4,5)(6,7)/rA:33nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;d7;s2;s7d10;s3d4;s11;s5d6;s12d13;s10;;d8s16;s15d16;s9s13;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;/rC:0,1.0056,0;.8679,1.5134,0;5.2054,.0053,0;4.3384,-1.4975,0;6.0761,-.497,0;5.2091,-1.9999,0;2.814,2.4976,0;;3.817,2.5999,0;1.7358,1.0056,0;2.6012,1.5124,0;4.341,-.4975,0;3.4726,1.0054,0;6.0824,-1.5021,0;3.4748,.0022,0;1.7371,0,0;7.8144,-1.5016,0;.8679,-.4978,0;2.6038,-.4989,0;4.224,1.6775,0;6.9486,-2.0018,0;-.4337,1.2543,0;.8679,2.0134,0;5.2045,.5053,0;3.9051,-1.7471,0;6.5083,-.2456,0;5.2078,-2.4998,0;2.4806,2.8702,0;-.4327,-.2506,0;4.0684,3.0321,0;7.5643,-1.0686,0;8.0646,-1.9345,0;8.2474,-1.2514,0;
Duplicates	CHEMBL5188695
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188695.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188695.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188695.sdf