CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6564 (2904)

Formula C₁₆H₁₉NO₃

MW 273.33

InChIKey FMEKJMQGMONLTQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

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 2.39

logP 2.5066

PSA 40.46

MR 79.727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.14757

PM7_Total_Energy_ev -3293.07012

PM7_Electronic_Energy_ev -23880.53624

PM7_Dipole_Debye 4.96999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.361

PM7_LUMO_Energy_ev -0.454

PM7_COSMO_Area_square_ang 294.92

PM7_COSMO_Volue_cubic_ang 330.87

PM7_Electron_Affinity_ev 0.454

PM7_Ionization_Energy_ev 8.361

PM7_Energy_Gap_ev 7.907

PM7_Global_Hardness_ev 3.9535

PM7_Global_Softness_ev 0.25294043252813964

PM7_Chemical_Potential_ev -4.4075

PM7_Electronigativity_ev 4.4075

PM7_Back_Donation_Energy_ev -0.988375

PM7_Electrophilicity_ev 2.456817535095485

OPENEYE_Name (2~{R})-2-isopropyl-8-methoxy-9-methyl-2,3-dihydrofuro[2,3-b]quinolin-4-one

SMILES c1cc2c(c(c1)OC)n(c3c(c2=O)CC(O3)C(C)C)C

Canonical_SMILES COc1cccc2c1n(C)c1c(c2=O)C[C@@H](O1)C(C)C

InChI 1/C16H19NO3/c1-9(2)13-8-11-15(18)10-6-5-7-12(19-4)14(10)17(3)16(11)20-13/h5-7,9,13H,8H2,1-4H3

InChI_3D 1S/C16H19NO3/c1-9(2)13-8-11-15(18)10-6-5-7-12(19-4)14(10)17(3)16(11)20-13/h5-7,9,13H,8H2,1-4H3/t13-/m1/s1

AuxInfo 1/0/N:12,13,14,15,1,2,3,10,16,4,8,6,11,5,7,9,17,18,20,19/E:(1,2)/rA:39cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s7;d8;s8;s10;;;;;s11s12s13;s5s9s14;d7;s9s11;s6s15;s1;s2;s3;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;.8671,-.5065,0;.0051,1.0096,0;1.744,-.0048,0;1.7499,1.0008,0;.8772,1.5129,0;2.6071,-.5099,0;3.4868,-.0107,0;3.4876,.9907,0;4.4389,-.3208,0;5.0282,.4889,0;6.9981,.9154,0;7.0731,2.3276,0;2.6233,2.5014,0;.0166,3.016,0;6.3295,1.659,0;2.6189,1.5014,0;2.6004,-1.5099,0;4.4402,1.2993,0;.8808,2.5129,0;-.4343,-.2478,0;.8649,-1.0065,0;-.4273,1.2607,0;4.8717,-.5711,0;4.2352,-.7774,0;5.3995,.1541,0;7.3699,1.2497,0;7.3324,.5436,0;6.6263,.5811,0;6.7388,2.6994,0;7.4449,2.6619,0;7.4074,1.9558,0;3.1233,2.4992,0;2.1233,2.5036,0;2.6255,3.0014,0;-.235,2.5839,0;.2682,3.4481,0;-.4155,3.2676,0;5.9952,2.0308,0;

Duplicates ChEBI6564

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6564.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6564.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6564.sdf

Formula	C₁₆H₁₉NO₃
MW	273.33
InChIKey	FMEKJMQGMONLTQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
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	2.39
logP	2.5066
PSA	40.46
MR	79.727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.14757
PM7_Total_Energy_ev	-3293.07012
PM7_Electronic_Energy_ev	-23880.53624
PM7_Dipole_Debye	4.96999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.361
PM7_LUMO_Energy_ev	-0.454
PM7_COSMO_Area_square_ang	294.92
PM7_COSMO_Volue_cubic_ang	330.87
PM7_Electron_Affinity_ev	0.454
PM7_Ionization_Energy_ev	8.361
PM7_Energy_Gap_ev	7.907
PM7_Global_Hardness_ev	3.9535
PM7_Global_Softness_ev	0.25294043252813964
PM7_Chemical_Potential_ev	-4.4075
PM7_Electronigativity_ev	4.4075
PM7_Back_Donation_Energy_ev	-0.988375
PM7_Electrophilicity_ev	2.456817535095485
OPENEYE_Name	(2~{R})-2-isopropyl-8-methoxy-9-methyl-2,3-dihydrofuro[2,3-b]quinolin-4-one
SMILES	c1cc2c(c(c1)OC)n(c3c(c2=O)CC(O3)C(C)C)C
Canonical_SMILES	COc1cccc2c1n(C)c1c(c2=O)C[C@@H](O1)C(C)C
InChI	1/C16H19NO3/c1-9(2)13-8-11-15(18)10-6-5-7-12(19-4)14(10)17(3)16(11)20-13/h5-7,9,13H,8H2,1-4H3
InChI_3D	1S/C16H19NO3/c1-9(2)13-8-11-15(18)10-6-5-7-12(19-4)14(10)17(3)16(11)20-13/h5-7,9,13H,8H2,1-4H3/t13-/m1/s1
AuxInfo	1/0/N:12,13,14,15,1,2,3,10,16,4,8,6,11,5,7,9,17,18,20,19/E:(1,2)/rA:39cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s7;d8;s8;s10;;;;;s11s12s13;s5s9s14;d7;s9s11;s6s15;s1;s2;s3;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;.8671,-.5065,0;.0051,1.0096,0;1.744,-.0048,0;1.7499,1.0008,0;.8772,1.5129,0;2.6071,-.5099,0;3.4868,-.0107,0;3.4876,.9907,0;4.4389,-.3208,0;5.0282,.4889,0;6.9981,.9154,0;7.0731,2.3276,0;2.6233,2.5014,0;.0166,3.016,0;6.3295,1.659,0;2.6189,1.5014,0;2.6004,-1.5099,0;4.4402,1.2993,0;.8808,2.5129,0;-.4343,-.2478,0;.8649,-1.0065,0;-.4273,1.2607,0;4.8717,-.5711,0;4.2352,-.7774,0;5.3995,.1541,0;7.3699,1.2497,0;7.3324,.5436,0;6.6263,.5811,0;6.7388,2.6994,0;7.4449,2.6619,0;7.4074,1.9558,0;3.1233,2.4992,0;2.1233,2.5036,0;2.6255,3.0014,0;-.235,2.5839,0;.2682,3.4481,0;-.4155,3.2676,0;5.9952,2.0308,0;
Duplicates	ChEBI6564
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6564.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6564.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6564.sdf