CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4950 (2077)

Formula C₂₀H₂₁NO₄

MW 339.39

InChIKey SKJRDJBAXQXFJY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.7509

PSA 60.69

MR 100.737

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.40761

PM7_Total_Energy_ev -4106.46852

PM7_Electronic_Energy_ev -31792.72662

PM7_Dipole_Debye 4.74472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.287

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 360.94

PM7_COSMO_Volue_cubic_ang 399.94

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 8.287

PM7_Energy_Gap_ev 7.592

PM7_Global_Hardness_ev 3.796

PM7_Global_Softness_ev 0.26343519494204426

PM7_Chemical_Potential_ev -4.491

PM7_Electronigativity_ev 4.491

PM7_Back_Donation_Energy_ev -0.949

PM7_Electrophilicity_ev 2.6566228925184405

OPENEYE_Name 1-hydroxy-2-methoxy-10-methyl-3-(3-methylbut-2-enoxy)acridin-9-one

SMILES c1ccc2c(c1)c(=O)c3c(n2C)cc(c(c3O)OC)OCC=C(C)C

Canonical_SMILES COc1c(OCC=C(C)C)cc2c(c1O)c(=O)c1c(n2C)cccc1

InChI 1/C20H21NO4/c1-12(2)9-10-25-16-11-15-17(19(23)20(16)24-4)18(22)13-7-5-6-8-14(13)21(15)3/h5-9,11,23H,10H2,1-4H3

InChI_3D 1S/C20H21NO4/c1-12(2)9-10-25-16-11-15-17(19(23)20(16)24-4)18(22)13-7-5-6-8-14(13)21(15)3/h5-9,11,23H,10H2,1-4H3

AuxInfo 1/0/N:16,17,18,19,1,2,3,4,14,20,5,15,6,8,9,10,7,13,11,12,21,22,23,24,25/E:(1,2)/rA:46nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d4s6;d5s7;s5;d7;d10s11;s6s7;;d14;s15;s15;;;s14;s8s9s18;d13;s11;s12s19;s10s20;s1;s2;s3;s4;s5;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;4.3415,.5094,0;5.2154,.0028,0;2.6012,.5067,0;6.0792,-3.5062,0;6.9447,-4.0071,0;6.9437,-5.0071,0;7.8113,-3.508,0;2.6029,-2.5046,0;6.0824,1.5022,0;6.0803,-2.5062,0;2.6038,-1.5046,0;2.5985,1.5067,0;4.3398,1.5094,0;6.0818,.5022,0;6.0813,-1.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.646,-3.7557,0;6.4437,-5.0066,0;7.4437,-5.0076,0;6.9432,-5.5071,0;8.0608,-3.9413,0;7.5617,-3.0747,0;8.2446,-3.2584,0;3.1029,-2.5051,0;2.6024,-3.0046,0;2.1029,-2.5041,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;6.5803,-2.5067,0;5.5803,-2.5057,0;3.9063,1.7586,0;

Duplicates ChEBI4950

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4950.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4950.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4950.sdf

Formula	C₂₀H₂₁NO₄
MW	339.39
InChIKey	SKJRDJBAXQXFJY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.7509
PSA	60.69
MR	100.737
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.40761
PM7_Total_Energy_ev	-4106.46852
PM7_Electronic_Energy_ev	-31792.72662
PM7_Dipole_Debye	4.74472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.287
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	360.94
PM7_COSMO_Volue_cubic_ang	399.94
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	8.287
PM7_Energy_Gap_ev	7.592
PM7_Global_Hardness_ev	3.796
PM7_Global_Softness_ev	0.26343519494204426
PM7_Chemical_Potential_ev	-4.491
PM7_Electronigativity_ev	4.491
PM7_Back_Donation_Energy_ev	-0.949
PM7_Electrophilicity_ev	2.6566228925184405
OPENEYE_Name	1-hydroxy-2-methoxy-10-methyl-3-(3-methylbut-2-enoxy)acridin-9-one
SMILES	c1ccc2c(c1)c(=O)c3c(n2C)cc(c(c3O)OC)OCC=C(C)C
Canonical_SMILES	COc1c(OCC=C(C)C)cc2c(c1O)c(=O)c1c(n2C)cccc1
InChI	1/C20H21NO4/c1-12(2)9-10-25-16-11-15-17(19(23)20(16)24-4)18(22)13-7-5-6-8-14(13)21(15)3/h5-9,11,23H,10H2,1-4H3
InChI_3D	1S/C20H21NO4/c1-12(2)9-10-25-16-11-15-17(19(23)20(16)24-4)18(22)13-7-5-6-8-14(13)21(15)3/h5-9,11,23H,10H2,1-4H3
AuxInfo	1/0/N:16,17,18,19,1,2,3,4,14,20,5,15,6,8,9,10,7,13,11,12,21,22,23,24,25/E:(1,2)/rA:46nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d4s6;d5s7;s5;d7;d10s11;s6s7;;d14;s15;s15;;;s14;s8s9s18;d13;s11;s12s19;s10s20;s1;s2;s3;s4;s5;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;4.3415,.5094,0;5.2154,.0028,0;2.6012,.5067,0;6.0792,-3.5062,0;6.9447,-4.0071,0;6.9437,-5.0071,0;7.8113,-3.508,0;2.6029,-2.5046,0;6.0824,1.5022,0;6.0803,-2.5062,0;2.6038,-1.5046,0;2.5985,1.5067,0;4.3398,1.5094,0;6.0818,.5022,0;6.0813,-1.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.646,-3.7557,0;6.4437,-5.0066,0;7.4437,-5.0076,0;6.9432,-5.5071,0;8.0608,-3.9413,0;7.5617,-3.0747,0;8.2446,-3.2584,0;3.1029,-2.5051,0;2.6024,-3.0046,0;2.1029,-2.5041,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;6.5803,-2.5067,0;5.5803,-2.5057,0;3.9063,1.7586,0;
Duplicates	ChEBI4950
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4950.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4950.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4950.sdf