CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183794 (98580)

Formula C₁₇H₁₅NO₂

MW 265.31

InChIKey ISKBHMWSKJQZCB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

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 0

XLogP3 0

XLogP 3.79

logP 3.919

PSA 31.35

MR 80.163

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.73833

PM7_Total_Energy_ev -3065.66236

PM7_Electronic_Energy_ev -20658.83088

PM7_Dipole_Debye 1.88344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev -1.037

PM7_COSMO_Area_square_ang 297

PM7_COSMO_Volue_cubic_ang 316.43

PM7_Electron_Affinity_ev 1.037

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 7.479

PM7_Global_Hardness_ev 3.7395

PM7_Global_Softness_ev 0.26741542987030353

PM7_Chemical_Potential_ev -4.7765

PM7_Electronigativity_ev 4.7765

PM7_Back_Donation_Energy_ev -0.934875

PM7_Electrophilicity_ev 3.050535131702099

OPENEYE_Name 2-(3,4-dimethoxyphenyl)quinoline

SMILES c1ccc2c(c1)ccc(n2)c3ccc(c(c3)OC)OC

Canonical_SMILES COc1ccc(cc1OC)c1ccc2c(n1)cccc2

InChI 1/C17H15NO2/c1-19-16-10-8-13(11-17(16)20-2)15-9-7-12-5-3-4-6-14(12)18-15/h3-11H,1-2H3

InChI_3D 1S/C17H15NO2/c1-19-16-10-8-13(11-17(16)20-2)15-9-7-12-5-3-4-6-14(12)18-15/h3-11H,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,6,4,5,8,7,9,10,11,12,15,13,14,18,19,20/rA:35nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d5;d4;;d3s4;s5d9;d6s10;s7;s9d13;s8s11;;;s12d15;s13s16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;4.3603,2.4968,0;.8707,1.5185,0;5.2268,2.9959,0;3.4805,-.0073,0;5.2221,.9908,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0954,2.49,0;6.0974,1.4848,0;3.4848,1.0014,0;6.9628,3.9892,0;7.8294,1.4781,0;2.6125,1.5125,0;6.9619,2.9892,0;6.9615,.9815,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;3.9282,2.7485,0;.8707,2.0185,0;5.228,3.4959,0;3.9121,-.2597,0;5.2186,.4908,0;6.4628,3.9896,0;7.4628,3.9887,0;6.9633,4.4892,0;7.5811,1.9121,0;8.0778,1.0441,0;8.2634,1.7264,0;

Duplicates ChEBI183794

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183794.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183794.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183794.sdf

Formula	C₁₇H₁₅NO₂
MW	265.31
InChIKey	ISKBHMWSKJQZCB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
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	0
XLogP3	0
XLogP	3.79
logP	3.919
PSA	31.35
MR	80.163
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.73833
PM7_Total_Energy_ev	-3065.66236
PM7_Electronic_Energy_ev	-20658.83088
PM7_Dipole_Debye	1.88344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	-1.037
PM7_COSMO_Area_square_ang	297
PM7_COSMO_Volue_cubic_ang	316.43
PM7_Electron_Affinity_ev	1.037
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	7.479
PM7_Global_Hardness_ev	3.7395
PM7_Global_Softness_ev	0.26741542987030353
PM7_Chemical_Potential_ev	-4.7765
PM7_Electronigativity_ev	4.7765
PM7_Back_Donation_Energy_ev	-0.934875
PM7_Electrophilicity_ev	3.050535131702099
OPENEYE_Name	2-(3,4-dimethoxyphenyl)quinoline
SMILES	c1ccc2c(c1)ccc(n2)c3ccc(c(c3)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)c1ccc2c(n1)cccc2
InChI	1/C17H15NO2/c1-19-16-10-8-13(11-17(16)20-2)15-9-7-12-5-3-4-6-14(12)18-15/h3-11H,1-2H3
InChI_3D	1S/C17H15NO2/c1-19-16-10-8-13(11-17(16)20-2)15-9-7-12-5-3-4-6-14(12)18-15/h3-11H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,6,4,5,8,7,9,10,11,12,15,13,14,18,19,20/rA:35nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d5;d4;;d3s4;s5d9;d6s10;s7;s9d13;s8s11;;;s12d15;s13s16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;4.3603,2.4968,0;.8707,1.5185,0;5.2268,2.9959,0;3.4805,-.0073,0;5.2221,.9908,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0954,2.49,0;6.0974,1.4848,0;3.4848,1.0014,0;6.9628,3.9892,0;7.8294,1.4781,0;2.6125,1.5125,0;6.9619,2.9892,0;6.9615,.9815,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;3.9282,2.7485,0;.8707,2.0185,0;5.228,3.4959,0;3.9121,-.2597,0;5.2186,.4908,0;6.4628,3.9896,0;7.4628,3.9887,0;6.9633,4.4892,0;7.5811,1.9121,0;8.0778,1.0441,0;8.2634,1.7264,0;
Duplicates	ChEBI183794
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183794.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183794.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183794.sdf