CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189283 (2531344)

Formula C₁₇H₁₁NO

MW 245.28

InChIKey FWOQIXPXBYIERO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.7546

PSA 29.96

MR 75.5775

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.36459

PM7_Total_Energy_ev -2717.20047

PM7_Electronic_Energy_ev -18302.31769

PM7_Dipole_Debye 5.29796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -1.795

PM7_COSMO_Area_square_ang 258.97

PM7_COSMO_Volue_cubic_ang 287.45

PM7_Electron_Affinity_ev 1.795

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 7.132

PM7_Global_Hardness_ev 3.566

PM7_Global_Softness_ev 0.28042624789680315

PM7_Chemical_Potential_ev -5.361

PM7_Electronigativity_ev 5.361

PM7_Back_Donation_Energy_ev -0.8915

PM7_Electrophilicity_ev 4.029770190689849

OPENEYE_Name 5-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one

SMILES c1cc2ccnc3c2c(c1)-c4ccc(cc4C3=O)C

Canonical_SMILES Cc1ccc2c(c1)C(=O)c1c3c2cccc3ccn1

InChI 1/C17H11NO/c1-10-5-6-12-13-4-2-3-11-7-8-18-16(15(11)13)17(19)14(12)9-10/h2-9H,1H3

InChI_3D 1S/C17H11NO/c1-10-5-6-12-13-4-2-3-11-7-8-18-16(15(11)13)17(19)14(12)9-10/h2-9H,1H3

AuxInfo 1/0/N:17,1,2,3,5,4,6,8,7,14,9,12,11,13,10,15,16,18,19/rA:30nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s2s6;d9;d3s10;s4s11;s7d12;s5d7;s10;s13s15;s14;s8d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;/rC:3.473,3.0368,0;4.3484,2.5419,0;2.604,2.5267,0;.8727,1.5179,0;.0014,1.0126,0;5.2458,1.0402,0;.8749,-.5054,0;5.2552,.0208,0;4.3547,1.5371,0;3.4933,1.0293,0;2.6179,1.524,0;1.7483,1.0172,0;1.7493,.005,0;;3.4985,.0102,0;2.6248,-.4979,0;-.8664,-.4993,0;4.3788,-.4915,0;2.6275,-1.4979,0;3.4689,3.5368,0;4.7795,2.7952,0;2.1684,2.7721,0;.8712,2.0179,0;-.4317,1.2625,0;5.6758,1.2954,0;.876,-1.0054,0;5.69,-.226,0;-1.1161,-.0661,0;-1.2996,-.7489,0;-.6168,-.9325,0;

Duplicates CHEMBL5189283

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189283.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189283.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189283.sdf

Formula	C₁₇H₁₁NO
MW	245.28
InChIKey	FWOQIXPXBYIERO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.7546
PSA	29.96
MR	75.5775
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.36459
PM7_Total_Energy_ev	-2717.20047
PM7_Electronic_Energy_ev	-18302.31769
PM7_Dipole_Debye	5.29796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-1.795
PM7_COSMO_Area_square_ang	258.97
PM7_COSMO_Volue_cubic_ang	287.45
PM7_Electron_Affinity_ev	1.795
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	7.132
PM7_Global_Hardness_ev	3.566
PM7_Global_Softness_ev	0.28042624789680315
PM7_Chemical_Potential_ev	-5.361
PM7_Electronigativity_ev	5.361
PM7_Back_Donation_Energy_ev	-0.8915
PM7_Electrophilicity_ev	4.029770190689849
OPENEYE_Name	5-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
SMILES	c1cc2ccnc3c2c(c1)-c4ccc(cc4C3=O)C
Canonical_SMILES	Cc1ccc2c(c1)C(=O)c1c3c2cccc3ccn1
InChI	1/C17H11NO/c1-10-5-6-12-13-4-2-3-11-7-8-18-16(15(11)13)17(19)14(12)9-10/h2-9H,1H3
InChI_3D	1S/C17H11NO/c1-10-5-6-12-13-4-2-3-11-7-8-18-16(15(11)13)17(19)14(12)9-10/h2-9H,1H3
AuxInfo	1/0/N:17,1,2,3,5,4,6,8,7,14,9,12,11,13,10,15,16,18,19/rA:30nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s2s6;d9;d3s10;s4s11;s7d12;s5d7;s10;s13s15;s14;s8d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;/rC:3.473,3.0368,0;4.3484,2.5419,0;2.604,2.5267,0;.8727,1.5179,0;.0014,1.0126,0;5.2458,1.0402,0;.8749,-.5054,0;5.2552,.0208,0;4.3547,1.5371,0;3.4933,1.0293,0;2.6179,1.524,0;1.7483,1.0172,0;1.7493,.005,0;;3.4985,.0102,0;2.6248,-.4979,0;-.8664,-.4993,0;4.3788,-.4915,0;2.6275,-1.4979,0;3.4689,3.5368,0;4.7795,2.7952,0;2.1684,2.7721,0;.8712,2.0179,0;-.4317,1.2625,0;5.6758,1.2954,0;.876,-1.0054,0;5.69,-.226,0;-1.1161,-.0661,0;-1.2996,-.7489,0;-.6168,-.9325,0;
Duplicates	CHEMBL5189283
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189283.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189283.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189283.sdf