CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192619 (106177)

Formula C₁₆H₁₀N₂O₂

MW 262.27

InChIKey FTZKSIMECLSDJF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

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 2.26

logP 3.1319

PSA 48.03

MR 77.112

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.43675

PM7_Total_Energy_ev -3061.45287

PM7_Electronic_Energy_ev -19973.67262

PM7_Dipole_Debye 2.23817

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -1.43

PM7_COSMO_Area_square_ang 271.65

PM7_COSMO_Volue_cubic_ang 292.37

PM7_Electron_Affinity_ev 1.43

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 7.601

PM7_Global_Hardness_ev 3.8005

PM7_Global_Softness_ev 0.26312327325351925

PM7_Chemical_Potential_ev -5.2305

PM7_Electronigativity_ev 5.2305

PM7_Back_Donation_Energy_ev -0.950125

PM7_Electrophilicity_ev 3.599280390738061

OPENEYE_Name 7-pyrrol-1-ylchromeno[2,3-b]pyridin-5-one

SMILES c1cc2c(nc1)oc3ccc(cc3c2=O)n4cccc4

Canonical_SMILES O=c1c2cc(ccc2oc2c1cccn2)n1cccc1

InChI 1/C16H10N2O2/c19-15-12-4-3-7-17-16(12)20-14-6-5-11(10-13(14)15)18-8-1-2-9-18/h1-10H

InChI_3D 1S/C16H10N2O2/c19-15-12-4-3-7-17-16(12)20-14-6-5-11(10-13(14)15)18-8-1-2-9-18/h1-10H

AuxInfo 1/0/N:2,3,1,4,5,6,8,9,10,7,13,11,12,14,16,15,17,18,19,20/E:(1,2)(8,9)/rA:30nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:;s2;d1;;d5;;s1;d2;d3;s4;s7;s5d7;s6d12;d11;s11s12;d8s15;s9s10s13;d16;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;7.6688,.8363,0;7.17,1.7047,0;.8679,.5079,0;5.2158,-1.0053,0;4.3422,-1.5068,0;4.3415,.5094,0;0,-1.0057,0;6.9962,.0964,0;6.1894,1.501,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;3.4738,-1.0059,0;1.7371,-1.0057,0;2.6012,.5067,0;.8679,-1.5033,0;6.0818,.5022,0;2.5985,1.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;8.1659,.7823,0;7.3749,2.1608,0;.8679,1.0079,0;5.6486,-1.2558,0;4.3417,-2.0068,0;4.3406,1.0094,0;-.4326,-1.2564,0;7.0992,-.3928,0;5.819,1.8369,0;

Duplicates ChEBI192619

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192619.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192619.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192619.sdf

Formula	C₁₆H₁₀N₂O₂
MW	262.27
InChIKey	FTZKSIMECLSDJF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
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	2.26
logP	3.1319
PSA	48.03
MR	77.112
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.43675
PM7_Total_Energy_ev	-3061.45287
PM7_Electronic_Energy_ev	-19973.67262
PM7_Dipole_Debye	2.23817
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-1.43
PM7_COSMO_Area_square_ang	271.65
PM7_COSMO_Volue_cubic_ang	292.37
PM7_Electron_Affinity_ev	1.43
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	7.601
PM7_Global_Hardness_ev	3.8005
PM7_Global_Softness_ev	0.26312327325351925
PM7_Chemical_Potential_ev	-5.2305
PM7_Electronigativity_ev	5.2305
PM7_Back_Donation_Energy_ev	-0.950125
PM7_Electrophilicity_ev	3.599280390738061
OPENEYE_Name	7-pyrrol-1-ylchromeno[2,3-b]pyridin-5-one
SMILES	c1cc2c(nc1)oc3ccc(cc3c2=O)n4cccc4
Canonical_SMILES	O=c1c2cc(ccc2oc2c1cccn2)n1cccc1
InChI	1/C16H10N2O2/c19-15-12-4-3-7-17-16(12)20-14-6-5-11(10-13(14)15)18-8-1-2-9-18/h1-10H
InChI_3D	1S/C16H10N2O2/c19-15-12-4-3-7-17-16(12)20-14-6-5-11(10-13(14)15)18-8-1-2-9-18/h1-10H
AuxInfo	1/0/N:2,3,1,4,5,6,8,9,10,7,13,11,12,14,16,15,17,18,19,20/E:(1,2)(8,9)/rA:30nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:;s2;d1;;d5;;s1;d2;d3;s4;s7;s5d7;s6d12;d11;s11s12;d8s15;s9s10s13;d16;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;7.6688,.8363,0;7.17,1.7047,0;.8679,.5079,0;5.2158,-1.0053,0;4.3422,-1.5068,0;4.3415,.5094,0;0,-1.0057,0;6.9962,.0964,0;6.1894,1.501,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;3.4738,-1.0059,0;1.7371,-1.0057,0;2.6012,.5067,0;.8679,-1.5033,0;6.0818,.5022,0;2.5985,1.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;8.1659,.7823,0;7.3749,2.1608,0;.8679,1.0079,0;5.6486,-1.2558,0;4.3417,-2.0068,0;4.3406,1.0094,0;-.4326,-1.2564,0;7.0992,-.3928,0;5.819,1.8369,0;
Duplicates	ChEBI192619
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192619.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192619.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192619.sdf