CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6404 (2800)

Formula C₁₄H₁₇NO₂

MW 231.29

InChIKey GEGKYZYCKNLWLI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 3

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 2.28

logP 2.4996

PSA 31.23

MR 70.542

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.67422

PM7_Total_Energy_ev -2725.17182

PM7_Electronic_Energy_ev -18439.00467

PM7_Dipole_Debye 5.53164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.131

PM7_LUMO_Energy_ev -0.393

PM7_COSMO_Area_square_ang 263.94

PM7_COSMO_Volue_cubic_ang 287.74

PM7_Electron_Affinity_ev 0.393

PM7_Ionization_Energy_ev 8.131

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -4.262

PM7_Electronigativity_ev 4.262

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 2.3474598087361076

OPENEYE_Name 3-methoxy-1-methyl-2-propyl-quinolin-4-one

SMILES c1ccc2c(c1)c(=O)c(c(n2C)CCC)OC

Canonical_SMILES CCCc1c(OC)c(=O)c2c(n1C)cccc2

InChI 1/C14H17NO2/c1-4-7-12-14(17-3)13(16)10-8-5-6-9-11(10)15(12)2/h5-6,8-9H,4,7H2,1-3H3

InChI_3D 1S/C14H17NO2/c1-4-7-12-14(17-3)13(16)10-8-5-6-9-11(10)15(12)2/h5-6,8-9H,4,7H2,1-3H3

AuxInfo 1/0/N:10,11,12,14,1,2,13,3,4,5,6,9,7,8,15,16,17/rA:34nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d8;;;;s9;s10s13;s6s9s11;d7;s8s12;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;6.0908,2.4875,0;2.6154,2.5125,0;4.3381,-1.5121,0;4.3535,1.4968,0;5.2222,1.9921,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;5.8432,2.9219,0;6.3385,2.0532,0;6.5252,2.7352,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;3.8381,-1.5093,0;4.8381,-1.5149,0;4.3353,-2.0121,0;4.1058,1.9311,0;4.6012,1.0624,0;5.4698,1.5578,0;4.9745,2.4265,0;

Duplicates ChEBI6404

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6404.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6404.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6404.sdf

Formula	C₁₄H₁₇NO₂
MW	231.29
InChIKey	GEGKYZYCKNLWLI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	3
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	2.28
logP	2.4996
PSA	31.23
MR	70.542
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.67422
PM7_Total_Energy_ev	-2725.17182
PM7_Electronic_Energy_ev	-18439.00467
PM7_Dipole_Debye	5.53164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.131
PM7_LUMO_Energy_ev	-0.393
PM7_COSMO_Area_square_ang	263.94
PM7_COSMO_Volue_cubic_ang	287.74
PM7_Electron_Affinity_ev	0.393
PM7_Ionization_Energy_ev	8.131
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-4.262
PM7_Electronigativity_ev	4.262
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	2.3474598087361076
OPENEYE_Name	3-methoxy-1-methyl-2-propyl-quinolin-4-one
SMILES	c1ccc2c(c1)c(=O)c(c(n2C)CCC)OC
Canonical_SMILES	CCCc1c(OC)c(=O)c2c(n1C)cccc2
InChI	1/C14H17NO2/c1-4-7-12-14(17-3)13(16)10-8-5-6-9-11(10)15(12)2/h5-6,8-9H,4,7H2,1-3H3
InChI_3D	1S/C14H17NO2/c1-4-7-12-14(17-3)13(16)10-8-5-6-9-11(10)15(12)2/h5-6,8-9H,4,7H2,1-3H3
AuxInfo	1/0/N:10,11,12,14,1,2,13,3,4,5,6,9,7,8,15,16,17/rA:34nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d8;;;;s9;s10s13;s6s9s11;d7;s8s12;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;6.0908,2.4875,0;2.6154,2.5125,0;4.3381,-1.5121,0;4.3535,1.4968,0;5.2222,1.9921,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;5.8432,2.9219,0;6.3385,2.0532,0;6.5252,2.7352,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;3.8381,-1.5093,0;4.8381,-1.5149,0;4.3353,-2.0121,0;4.1058,1.9311,0;4.6012,1.0624,0;5.4698,1.5578,0;4.9745,2.4265,0;
Duplicates	ChEBI6404
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6404.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6404.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6404.sdf