CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197774 (2540668)

Formula C₂₀H₁₃NO₂

MW 299.33

InChIKey BNTPUIOPJAVWGQ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.3746

PSA 46.17

MR 91.5267

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.12304

PM7_Total_Energy_ev -3407.9674

PM7_Electronic_Energy_ev -24084.62666

PM7_Dipole_Debye 5.66037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -1.699

PM7_COSMO_Area_square_ang 313.36

PM7_COSMO_Volue_cubic_ang 346.95

PM7_Electron_Affinity_ev 1.699

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 6.925

PM7_Global_Hardness_ev 3.4625

PM7_Global_Softness_ev 0.2888086642599278

PM7_Chemical_Potential_ev -5.1615

PM7_Electronigativity_ev 5.1615

PM7_Back_Donation_Energy_ev -0.865625

PM7_Electrophilicity_ev 3.847087689530686

OPENEYE_Name ~{N}-(6-oxophenalen-1-yl)benzamide

SMILES c1ccc(cc1)C(=O)Nc2ccc3c4c2cccc4C(=O)C=C3

Canonical_SMILES O=C(c1ccccc1)Nc1ccc2c3c1cccc3C(=O)C=C2

InChI 1/C20H13NO2/c22-18-12-10-13-9-11-17(15-7-4-8-16(18)19(13)15)21-20(23)14-5-2-1-3-6-14/h1-12H,(H,21,23)/f/h21H

InChI_3D 1S/C20H13NO2/c22-18-12-10-13-9-11-17(15-7-4-8-16(18)19(13)15)21-20(23)14-5-2-1-3-6-14/h1-12H,(H,21,23)

AuxInfo 1/1/N:1,2,3,4,8,9,5,6,7,17,10,18,13,15,11,14,16,19,12,20,21,22,23/E:(2,3)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;;s2;d3;d7;s5;s11;s7d12;d6s12;d8s9;s10d11;s13;d17;s14s18;s15;s16s20;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s21;/rC:3.4446,-5.0205,0;2.5799,-4.5181,0;4.3149,-4.5279,0;;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;2.5855,-3.5129,0;4.3205,-3.5227,0;3.4805,-.0074,0;1.7371,0,0;1.7393,1.0052,0;2.6132,1.498,0;.8707,1.5185,0;3.4559,-3.0101,0;2.6039,-.5053,0;2.6262,2.5061,0;1.7576,3.0193,0;.8761,2.5245,0;3.4615,-2.0101,0;2.5983,-1.5053,0;.0145,3.032,0;4.3303,-1.515,0;3.4418,-5.5205,0;2.1458,-4.7663,0;4.7461,-4.7809,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;2.1532,-3.2618,0;4.7556,-3.2764,0;3.9121,-.2598,0;3.0621,2.7511,0;1.7631,3.5193,0;2.1639,-1.7528,0;

Duplicates CHEMBL5197774

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197774.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197774.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197774.sdf

Formula	C₂₀H₁₃NO₂
MW	299.33
InChIKey	BNTPUIOPJAVWGQ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.3746
PSA	46.17
MR	91.5267
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.12304
PM7_Total_Energy_ev	-3407.9674
PM7_Electronic_Energy_ev	-24084.62666
PM7_Dipole_Debye	5.66037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-1.699
PM7_COSMO_Area_square_ang	313.36
PM7_COSMO_Volue_cubic_ang	346.95
PM7_Electron_Affinity_ev	1.699
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	6.925
PM7_Global_Hardness_ev	3.4625
PM7_Global_Softness_ev	0.2888086642599278
PM7_Chemical_Potential_ev	-5.1615
PM7_Electronigativity_ev	5.1615
PM7_Back_Donation_Energy_ev	-0.865625
PM7_Electrophilicity_ev	3.847087689530686
OPENEYE_Name	~{N}-(6-oxophenalen-1-yl)benzamide
SMILES	c1ccc(cc1)C(=O)Nc2ccc3c4c2cccc4C(=O)C=C3
Canonical_SMILES	O=C(c1ccccc1)Nc1ccc2c3c1cccc3C(=O)C=C2
InChI	1/C20H13NO2/c22-18-12-10-13-9-11-17(15-7-4-8-16(18)19(13)15)21-20(23)14-5-2-1-3-6-14/h1-12H,(H,21,23)/f/h21H
InChI_3D	1S/C20H13NO2/c22-18-12-10-13-9-11-17(15-7-4-8-16(18)19(13)15)21-20(23)14-5-2-1-3-6-14/h1-12H,(H,21,23)
AuxInfo	1/1/N:1,2,3,4,8,9,5,6,7,17,10,18,13,15,11,14,16,19,12,20,21,22,23/E:(2,3)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;;s2;d3;d7;s5;s11;s7d12;d6s12;d8s9;s10d11;s13;d17;s14s18;s15;s16s20;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s21;/rC:3.4446,-5.0205,0;2.5799,-4.5181,0;4.3149,-4.5279,0;;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;2.5855,-3.5129,0;4.3205,-3.5227,0;3.4805,-.0074,0;1.7371,0,0;1.7393,1.0052,0;2.6132,1.498,0;.8707,1.5185,0;3.4559,-3.0101,0;2.6039,-.5053,0;2.6262,2.5061,0;1.7576,3.0193,0;.8761,2.5245,0;3.4615,-2.0101,0;2.5983,-1.5053,0;.0145,3.032,0;4.3303,-1.515,0;3.4418,-5.5205,0;2.1458,-4.7663,0;4.7461,-4.7809,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;2.1532,-3.2618,0;4.7556,-3.2764,0;3.9121,-.2598,0;3.0621,2.7511,0;1.7631,3.5193,0;2.1639,-1.7528,0;
Duplicates	CHEMBL5197774
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197774.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197774.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197774.sdf