CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196194 (2538946)

Formula C₁₇H₂₃NO₂

MW 273.37

InChIKey DNLMHCXOABOKQI-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 4.0496

PSA 42.09

MR 84.8687

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.12299

PM7_Total_Energy_ev -3175.77666

PM7_Electronic_Energy_ev -21976.14404

PM7_Dipole_Debye 7.29501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.352

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 337.22

PM7_COSMO_Volue_cubic_ang 356.77

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 8.352

PM7_Energy_Gap_ev 7.817

PM7_Global_Hardness_ev 3.9085

PM7_Global_Softness_ev 0.2558526288857618

PM7_Chemical_Potential_ev -4.4435

PM7_Electronigativity_ev 4.4435

PM7_Back_Donation_Energy_ev -0.977125

PM7_Electrophilicity_ev 2.5258657093514136

OPENEYE_Name 2-heptyl-6-methoxy-1~{H}-quinolin-4-one

SMILES c1cc(cc2c1[nH]c(cc2=O)CCCCCCC)OC

Canonical_SMILES CCCCCCCc1cc(=O)c2c([nH]1)ccc(c2)OC

InChI 1/C17H23NO2/c1-3-4-5-6-7-8-13-11-17(19)15-12-14(20-2)9-10-16(15)18-13/h9-12H,3-8H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H23NO2/c1-3-4-5-6-7-8-13-11-17(19)15-12-14(20-2)9-10-16(15)18-13/h9-12H,3-8H2,1-2H3,(H,18,19)

AuxInfo 1/1/N:10,11,13,15,17,16,14,12,2,1,7,3,9,6,4,5,8,18,19,20/F:m/rA:43nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4s7;d7;;;s9;s10;s12;s13;s14;s15s16;s5s9;d8;s6s11;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;9.5656,4.469,0;-1.732,-.0025,0;4.3535,1.4968,0;8.6969,3.9736,0;5.2222,1.9921,0;7.8282,3.4783,0;6.0908,2.4875,0;6.9595,2.9829,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;9.3179,4.9034,0;9.8132,4.0347,0;9.9999,4.7167,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;4.1058,1.9311,0;4.6012,1.0624,0;8.9446,3.5393,0;8.4492,4.408,0;4.9745,2.4265,0;5.4698,1.5578,0;8.0759,3.0439,0;7.5805,3.9126,0;5.8432,2.9219,0;6.3385,2.0532,0;7.2072,2.5486,0;6.7118,3.4172,0;2.614,2.0125,0;

Duplicates CHEMBL5196194

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196194.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196194.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196194.sdf

Formula	C₁₇H₂₃NO₂
MW	273.37
InChIKey	DNLMHCXOABOKQI-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	4.0496
PSA	42.09
MR	84.8687
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.12299
PM7_Total_Energy_ev	-3175.77666
PM7_Electronic_Energy_ev	-21976.14404
PM7_Dipole_Debye	7.29501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.352
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	337.22
PM7_COSMO_Volue_cubic_ang	356.77
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	8.352
PM7_Energy_Gap_ev	7.817
PM7_Global_Hardness_ev	3.9085
PM7_Global_Softness_ev	0.2558526288857618
PM7_Chemical_Potential_ev	-4.4435
PM7_Electronigativity_ev	4.4435
PM7_Back_Donation_Energy_ev	-0.977125
PM7_Electrophilicity_ev	2.5258657093514136
OPENEYE_Name	2-heptyl-6-methoxy-1~{H}-quinolin-4-one
SMILES	c1cc(cc2c1[nH]c(cc2=O)CCCCCCC)OC
Canonical_SMILES	CCCCCCCc1cc(=O)c2c([nH]1)ccc(c2)OC
InChI	1/C17H23NO2/c1-3-4-5-6-7-8-13-11-17(19)15-12-14(20-2)9-10-16(15)18-13/h9-12H,3-8H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H23NO2/c1-3-4-5-6-7-8-13-11-17(19)15-12-14(20-2)9-10-16(15)18-13/h9-12H,3-8H2,1-2H3,(H,18,19)
AuxInfo	1/1/N:10,11,13,15,17,16,14,12,2,1,7,3,9,6,4,5,8,18,19,20/F:m/rA:43nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4s7;d7;;;s9;s10;s12;s13;s14;s15s16;s5s9;d8;s6s11;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;9.5656,4.469,0;-1.732,-.0025,0;4.3535,1.4968,0;8.6969,3.9736,0;5.2222,1.9921,0;7.8282,3.4783,0;6.0908,2.4875,0;6.9595,2.9829,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;9.3179,4.9034,0;9.8132,4.0347,0;9.9999,4.7167,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;4.1058,1.9311,0;4.6012,1.0624,0;8.9446,3.5393,0;8.4492,4.408,0;4.9745,2.4265,0;5.4698,1.5578,0;8.0759,3.0439,0;7.5805,3.9126,0;5.8432,2.9219,0;6.3385,2.0532,0;7.2072,2.5486,0;6.7118,3.4172,0;2.614,2.0125,0;
Duplicates	CHEMBL5196194
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196194.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196194.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196194.sdf