CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193320 (106675)

Formula C₁₇H₂₃NO

MW 257.37

InChIKey HCUSLQJBGQJQCB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 4.0514

PSA 22

MR 83.278

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.59008

PM7_Total_Energy_ev -2880.49282

PM7_Electronic_Energy_ev -20466.93691

PM7_Dipole_Debye 6.87751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.517

PM7_LUMO_Energy_ev -0.355

PM7_COSMO_Area_square_ang 319.6

PM7_COSMO_Volue_cubic_ang 345.68

PM7_Electron_Affinity_ev 0.355

PM7_Ionization_Energy_ev 8.517

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -4.436

PM7_Electronigativity_ev 4.436

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 2.4109404557706444

OPENEYE_Name 2-heptyl-1-methyl-quinolin-4-one

SMILES c1ccc2c(c1)c(=O)cc(n2C)CCCCCCC

Canonical_SMILES CCCCCCCc1cc(=O)c2c(n1C)cccc2

InChI 1/C17H23NO/c1-3-4-5-6-7-10-14-13-17(19)15-11-8-9-12-16(15)18(14)2/h8-9,11-13H,3-7,10H2,1-2H3

InChI_3D 1S/C17H23NO/c1-3-4-5-6-7-10-14-13-17(19)15-11-8-9-12-16(15)18(14)2/h8-9,11-13H,3-7,10H2,1-2H3

AuxInfo 1/0/N:10,11,13,15,17,16,14,1,2,12,3,4,7,9,5,6,8,18,19/rA:42nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;d7;;;s9;s10;s12;s13;s14;s15s16;s6s9s11;d8;s1;s2;s3;s4;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;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;2.6154,2.5125,0;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;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;9.3179,4.9034,0;9.8132,4.0347,0;9.9999,4.7167,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;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;

Duplicates ChEBI193320

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193320.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193320.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193320.sdf

Formula	C₁₇H₂₃NO
MW	257.37
InChIKey	HCUSLQJBGQJQCB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	4.0514
PSA	22
MR	83.278
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.59008
PM7_Total_Energy_ev	-2880.49282
PM7_Electronic_Energy_ev	-20466.93691
PM7_Dipole_Debye	6.87751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.517
PM7_LUMO_Energy_ev	-0.355
PM7_COSMO_Area_square_ang	319.6
PM7_COSMO_Volue_cubic_ang	345.68
PM7_Electron_Affinity_ev	0.355
PM7_Ionization_Energy_ev	8.517
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-4.436
PM7_Electronigativity_ev	4.436
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	2.4109404557706444
OPENEYE_Name	2-heptyl-1-methyl-quinolin-4-one
SMILES	c1ccc2c(c1)c(=O)cc(n2C)CCCCCCC
Canonical_SMILES	CCCCCCCc1cc(=O)c2c(n1C)cccc2
InChI	1/C17H23NO/c1-3-4-5-6-7-10-14-13-17(19)15-11-8-9-12-16(15)18(14)2/h8-9,11-13H,3-7,10H2,1-2H3
InChI_3D	1S/C17H23NO/c1-3-4-5-6-7-10-14-13-17(19)15-11-8-9-12-16(15)18(14)2/h8-9,11-13H,3-7,10H2,1-2H3
AuxInfo	1/0/N:10,11,13,15,17,16,14,1,2,12,3,4,7,9,5,6,8,18,19/rA:42nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;d7;;;s9;s10;s12;s13;s14;s15s16;s6s9s11;d8;s1;s2;s3;s4;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;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;2.6154,2.5125,0;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;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;9.3179,4.9034,0;9.8132,4.0347,0;9.9999,4.7167,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;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;
Duplicates	ChEBI193320
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193320.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193320.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193320.sdf