CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6082 (2671)

Formula C₁₈H₁₇NO₃

MW 295.34

InChIKey XTBMLWZKNWXUHV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.2227

PSA 40.46

MR 87.89

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.97434

PM7_Total_Energy_ev -3510.67748

PM7_Electronic_Energy_ev -25652.36975

PM7_Dipole_Debye 6.55862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.936

PM7_LUMO_Energy_ev -0.542

PM7_COSMO_Area_square_ang 313.63

PM7_COSMO_Volue_cubic_ang 353.4

PM7_Electron_Affinity_ev 0.542

PM7_Ionization_Energy_ev 7.936

PM7_Energy_Gap_ev 7.394

PM7_Global_Hardness_ev 3.697

PM7_Global_Softness_ev 0.2704895861509332

PM7_Chemical_Potential_ev -4.239

PM7_Electronigativity_ev 4.239

PM7_Back_Donation_Energy_ev -0.92425

PM7_Electrophilicity_ev 2.4302300513930213

OPENEYE_Name 3,6-dimethoxy-1-methyl-2-phenyl-quinolin-4-one

SMILES c1ccc(cc1)c2c(c(=O)c3cc(ccc3n2C)OC)OC

Canonical_SMILES COc1c(c2ccccc2)n(C)c2c(c1=O)cc(cc2)OC

InChI 1/C18H17NO3/c1-19-15-10-9-13(21-2)11-14(15)17(20)18(22-3)16(19)12-7-5-4-6-8-12/h4-11H,1-3H3

InChI_3D 1S/C18H17NO3/c1-19-15-10-9-13(21-2)11-14(15)17(20)18(22-3)16(19)12-7-5-4-6-8-12/h4-11H,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,3,4,5,7,6,8,9,12,10,11,13,14,15,19,20,21,22/E:(5,6)(7,8)/rA:39nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9;s10;d13s14;;;;s11s13s16;d14;s12s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:6.7514,2.8642,0;6.749,1.8642,0;5.8895,3.3713,0;5.8758,1.3662,0;5.0163,2.8734,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;5.005,1.8683,0;1.7371,0,0;1.7414,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6154,2.5125,0;-1.732,-.0025,0;4.9855,-1.8908,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8653,-.5013,0;4.9911,-.8908,0;7.1857,3.1119,0;7.181,1.6125,0;5.8929,3.8713,0;5.8746,.8662,0;4.5854,3.127,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;4.4855,-1.888,0;5.4855,-1.8936,0;4.9827,-2.3908,0;

Duplicates ChEBI6082

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6082.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6082.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6082.sdf

Formula	C₁₈H₁₇NO₃
MW	295.34
InChIKey	XTBMLWZKNWXUHV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.2227
PSA	40.46
MR	87.89
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.97434
PM7_Total_Energy_ev	-3510.67748
PM7_Electronic_Energy_ev	-25652.36975
PM7_Dipole_Debye	6.55862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.936
PM7_LUMO_Energy_ev	-0.542
PM7_COSMO_Area_square_ang	313.63
PM7_COSMO_Volue_cubic_ang	353.4
PM7_Electron_Affinity_ev	0.542
PM7_Ionization_Energy_ev	7.936
PM7_Energy_Gap_ev	7.394
PM7_Global_Hardness_ev	3.697
PM7_Global_Softness_ev	0.2704895861509332
PM7_Chemical_Potential_ev	-4.239
PM7_Electronigativity_ev	4.239
PM7_Back_Donation_Energy_ev	-0.92425
PM7_Electrophilicity_ev	2.4302300513930213
OPENEYE_Name	3,6-dimethoxy-1-methyl-2-phenyl-quinolin-4-one
SMILES	c1ccc(cc1)c2c(c(=O)c3cc(ccc3n2C)OC)OC
Canonical_SMILES	COc1c(c2ccccc2)n(C)c2c(c1=O)cc(cc2)OC
InChI	1/C18H17NO3/c1-19-15-10-9-13(21-2)11-14(15)17(20)18(22-3)16(19)12-7-5-4-6-8-12/h4-11H,1-3H3
InChI_3D	1S/C18H17NO3/c1-19-15-10-9-13(21-2)11-14(15)17(20)18(22-3)16(19)12-7-5-4-6-8-12/h4-11H,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,4,5,7,6,8,9,12,10,11,13,14,15,19,20,21,22/E:(5,6)(7,8)/rA:39nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9;s10;d13s14;;;;s11s13s16;d14;s12s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:6.7514,2.8642,0;6.749,1.8642,0;5.8895,3.3713,0;5.8758,1.3662,0;5.0163,2.8734,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;5.005,1.8683,0;1.7371,0,0;1.7414,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6154,2.5125,0;-1.732,-.0025,0;4.9855,-1.8908,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8653,-.5013,0;4.9911,-.8908,0;7.1857,3.1119,0;7.181,1.6125,0;5.8929,3.8713,0;5.8746,.8662,0;4.5854,3.127,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;4.4855,-1.888,0;5.4855,-1.8936,0;4.9827,-2.3908,0;
Duplicates	ChEBI6082
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6082.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6082.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6082.sdf