CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3214 (1119)

Formula C₂₀H₂₁NO₅

MW 355.39

InChIKey XUUGIWDILRFFER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 3.3258

PSA 91.92

MR 103.257

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.80184

PM7_Total_Energy_ev -4402.40913

PM7_Electronic_Energy_ev -34654.03459

PM7_Dipole_Debye 5.26471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 359.04

PM7_COSMO_Volue_cubic_ang 413.15

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -4.6325

PM7_Electronigativity_ev 4.6325

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 2.7481183570239467

OPENEYE_Name 1,3,6-trihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one

SMILES c1cc(c(c2c1c(=O)c3c(n2C)cc(c(c3O)CC=C(C)C)O)OC)O

Canonical_SMILES COc1c(O)ccc2c1n(C)c1cc(O)c(c(c1c2=O)O)CC=C(C)C

InChI 1/C20H21NO5/c1-10(2)5-6-11-15(23)9-13-16(18(11)24)19(25)12-7-8-14(22)20(26-4)17(12)21(13)3/h5,7-9,22-24H,6H2,1-4H3

InChI_3D 1S/C20H21NO5/c1-10(2)5-6-11-15(23)9-13-16(18(11)24)19(25)12-7-8-14(22)20(26-4)17(12)21(13)3/h5,7-9,22-24H,6H2,1-4H3

AuxInfo 1/0/N:16,17,18,19,14,20,1,2,3,15,6,4,7,9,10,5,8,11,13,12,21,23,24,25,22,26/E:(1,2)/rA:47nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3s5;d4;s2;s3d6;d5s6;s8d9;s4s5;;d14;s15;s15;;;s6s14;s7s8s18;d13;s9;s10;s11;s12s19;s1;s2;s3;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;/rC:.8679,.5079,0;;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;3.4738,-1.0059,0;1.7371,-1.0057,0;0,-1.0057,0;5.2158,-1.0053,0;4.3415,.5094,0;.8679,-1.5033,0;2.6012,.5067,0;6.9481,1.0016,0;7.8138,.501,0;8.6802,1.0004,0;7.8131,-.499,0;2.6029,-2.5046,0;.0014,-3.003,0;6.0818,.5022,0;2.6038,-1.5046,0;2.5985,1.5067,0;-.8653,-1.507,0;6.0813,-1.5062,0;4.3398,1.5094,0;.8676,-2.5033,0;.8679,1.0079,0;-.4337,.2487,0;4.3417,-2.0068,0;6.9485,1.5016,0;8.4305,1.4336,0;8.9299,.5672,0;9.1134,1.2501,0;8.3131,-.4993,0;7.3131,-.4986,0;7.8128,-.999,0;3.1029,-2.5051,0;2.6024,-3.0046,0;2.1029,-2.5041,0;-.2485,-2.5699,0;-.4317,-3.2529,0;.2512,-3.4361,0;5.8321,.9354,0;6.3315,.069,0;-1.2987,-1.2577,0;6.5146,-1.2566,0;3.9063,1.7586,0;

Duplicates ChEBI3214

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3214.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3214.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3214.sdf

Formula	C₂₀H₂₁NO₅
MW	355.39
InChIKey	XUUGIWDILRFFER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	3.3258
PSA	91.92
MR	103.257
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.80184
PM7_Total_Energy_ev	-4402.40913
PM7_Electronic_Energy_ev	-34654.03459
PM7_Dipole_Debye	5.26471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	359.04
PM7_COSMO_Volue_cubic_ang	413.15
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-4.6325
PM7_Electronigativity_ev	4.6325
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	2.7481183570239467
OPENEYE_Name	1,3,6-trihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one
SMILES	c1cc(c(c2c1c(=O)c3c(n2C)cc(c(c3O)CC=C(C)C)O)OC)O
Canonical_SMILES	COc1c(O)ccc2c1n(C)c1cc(O)c(c(c1c2=O)O)CC=C(C)C
InChI	1/C20H21NO5/c1-10(2)5-6-11-15(23)9-13-16(18(11)24)19(25)12-7-8-14(22)20(26-4)17(12)21(13)3/h5,7-9,22-24H,6H2,1-4H3
InChI_3D	1S/C20H21NO5/c1-10(2)5-6-11-15(23)9-13-16(18(11)24)19(25)12-7-8-14(22)20(26-4)17(12)21(13)3/h5,7-9,22-24H,6H2,1-4H3
AuxInfo	1/0/N:16,17,18,19,14,20,1,2,3,15,6,4,7,9,10,5,8,11,13,12,21,23,24,25,22,26/E:(1,2)/rA:47nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3s5;d4;s2;s3d6;d5s6;s8d9;s4s5;;d14;s15;s15;;;s6s14;s7s8s18;d13;s9;s10;s11;s12s19;s1;s2;s3;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;/rC:.8679,.5079,0;;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;3.4738,-1.0059,0;1.7371,-1.0057,0;0,-1.0057,0;5.2158,-1.0053,0;4.3415,.5094,0;.8679,-1.5033,0;2.6012,.5067,0;6.9481,1.0016,0;7.8138,.501,0;8.6802,1.0004,0;7.8131,-.499,0;2.6029,-2.5046,0;.0014,-3.003,0;6.0818,.5022,0;2.6038,-1.5046,0;2.5985,1.5067,0;-.8653,-1.507,0;6.0813,-1.5062,0;4.3398,1.5094,0;.8676,-2.5033,0;.8679,1.0079,0;-.4337,.2487,0;4.3417,-2.0068,0;6.9485,1.5016,0;8.4305,1.4336,0;8.9299,.5672,0;9.1134,1.2501,0;8.3131,-.4993,0;7.3131,-.4986,0;7.8128,-.999,0;3.1029,-2.5051,0;2.6024,-3.0046,0;2.1029,-2.5041,0;-.2485,-2.5699,0;-.4317,-3.2529,0;.2512,-3.4361,0;5.8321,.9354,0;6.3315,.069,0;-1.2987,-1.2577,0;6.5146,-1.2566,0;3.9063,1.7586,0;
Duplicates	ChEBI3214
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3214.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3214.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3214.sdf