CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4748 (1926)

Formula C₁₉H₂₀O₆

MW 344.36

InChIKey SCIUCADXFKAPEB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 3.2965

PSA 89.9

MR 92.184

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.65041

PM7_Total_Energy_ev -4374.74659

PM7_Electronic_Energy_ev -33881.37169

PM7_Dipole_Debye 1.34077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.382

PM7_LUMO_Energy_ev -2.022

PM7_COSMO_Area_square_ang 350.85

PM7_COSMO_Volue_cubic_ang 409.12

PM7_Electron_Affinity_ev 2.022

PM7_Ionization_Energy_ev 9.382

PM7_Energy_Gap_ev 7.36

PM7_Global_Hardness_ev 3.68

PM7_Global_Softness_ev 0.2717391304347826

PM7_Chemical_Potential_ev -5.702

PM7_Electronigativity_ev 5.702

PM7_Back_Donation_Energy_ev -0.92

PM7_Electrophilicity_ev 4.417500543478261

OPENEYE_Name [(1~{S})-1-(4-hydroxy-1-methoxy-5,8-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] acetate

SMILES c1c(c(c2c(c1O)C(=O)C=CC2=O)OC)C(CC=C(C)C)OC(=O)C

Canonical_SMILES COc1c(cc(c2c1C(=O)C=CC2=O)O)[C@@H](OC(=O)C)CC=C(C)C

InChI 1/C19H20O6/c1-10(2)5-8-16(25-11(3)20)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24-4/h5-7,9,16,23H,8H2,1-4H3

InChI_3D 1S/C19H20O6/c1-10(2)5-8-16(25-11(3)20)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24-4/h5-7,9,16,23H,8H2,1-4H3/t16-/m0/s1

AuxInfo 1/0/N:14,15,16,17,11,7,8,18,1,12,13,4,9,10,5,19,2,3,6,22,20,21,23,24,25/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;s1d2;d3s4;;d7;s2s7;s3s8;;d11;;s12;s12;s13;;s11;s4s18;d9;d10;d13;s5;s6s17;s13s19;s1;s7;s8;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s23;/rC:;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-3.253,2.8713,0;-3.2559,3.8713,0;-3.0156,1.006,0;-4.1234,4.3688,0;-2.3913,4.3738,0;-3.5131,.1385,0;.0019,3.0135,0;-2.3855,2.3738,0;-1.5181,1.8763,0;2.6037,-1.4989,0;2.5985,2.5124,0;-3.5181,1.8705,0;.8676,-1.4978,0;.8679,2.5135,0;-2.0156,1.0088,0;-.4327,-.2506,0;3.9078,-.2479,0;3.9064,1.258,0;-3.6853,2.62,0;-4.3721,3.9351,0;-3.8746,4.8025,0;-4.5571,4.6175,0;-2.6426,4.8061,0;-2.1401,3.9415,0;-1.959,4.625,0;-3.9468,.3872,0;-3.7618,-.2953,0;-3.0793,-.1103,0;-.2481,2.5805,0;.2519,3.4465,0;-.4311,3.2635,0;-2.1368,2.8075,0;-2.6343,1.9401,0;-1.2693,2.31,0;1.3005,-1.7479,0;

Duplicates ChEBI4748

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4748.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4748.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4748.sdf

Formula	C₁₉H₂₀O₆
MW	344.36
InChIKey	SCIUCADXFKAPEB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	3.2965
PSA	89.9
MR	92.184
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.65041
PM7_Total_Energy_ev	-4374.74659
PM7_Electronic_Energy_ev	-33881.37169
PM7_Dipole_Debye	1.34077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.382
PM7_LUMO_Energy_ev	-2.022
PM7_COSMO_Area_square_ang	350.85
PM7_COSMO_Volue_cubic_ang	409.12
PM7_Electron_Affinity_ev	2.022
PM7_Ionization_Energy_ev	9.382
PM7_Energy_Gap_ev	7.36
PM7_Global_Hardness_ev	3.68
PM7_Global_Softness_ev	0.2717391304347826
PM7_Chemical_Potential_ev	-5.702
PM7_Electronigativity_ev	5.702
PM7_Back_Donation_Energy_ev	-0.92
PM7_Electrophilicity_ev	4.417500543478261
OPENEYE_Name	[(1~{S})-1-(4-hydroxy-1-methoxy-5,8-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] acetate
SMILES	c1c(c(c2c(c1O)C(=O)C=CC2=O)OC)C(CC=C(C)C)OC(=O)C
Canonical_SMILES	COc1c(cc(c2c1C(=O)C=CC2=O)O)[C@@H](OC(=O)C)CC=C(C)C
InChI	1/C19H20O6/c1-10(2)5-8-16(25-11(3)20)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24-4/h5-7,9,16,23H,8H2,1-4H3
InChI_3D	1S/C19H20O6/c1-10(2)5-8-16(25-11(3)20)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24-4/h5-7,9,16,23H,8H2,1-4H3/t16-/m0/s1
AuxInfo	1/0/N:14,15,16,17,11,7,8,18,1,12,13,4,9,10,5,19,2,3,6,22,20,21,23,24,25/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;s1d2;d3s4;;d7;s2s7;s3s8;;d11;;s12;s12;s13;;s11;s4s18;d9;d10;d13;s5;s6s17;s13s19;s1;s7;s8;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s23;/rC:;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-3.253,2.8713,0;-3.2559,3.8713,0;-3.0156,1.006,0;-4.1234,4.3688,0;-2.3913,4.3738,0;-3.5131,.1385,0;.0019,3.0135,0;-2.3855,2.3738,0;-1.5181,1.8763,0;2.6037,-1.4989,0;2.5985,2.5124,0;-3.5181,1.8705,0;.8676,-1.4978,0;.8679,2.5135,0;-2.0156,1.0088,0;-.4327,-.2506,0;3.9078,-.2479,0;3.9064,1.258,0;-3.6853,2.62,0;-4.3721,3.9351,0;-3.8746,4.8025,0;-4.5571,4.6175,0;-2.6426,4.8061,0;-2.1401,3.9415,0;-1.959,4.625,0;-3.9468,.3872,0;-3.7618,-.2953,0;-3.0793,-.1103,0;-.2481,2.5805,0;.2519,3.4465,0;-.4311,3.2635,0;-2.1368,2.8075,0;-2.6343,1.9401,0;-1.2693,2.31,0;1.3005,-1.7479,0;
Duplicates	ChEBI4748
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4748.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4748.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4748.sdf