CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5527 (2328)

Formula C₁₉H₂₀O₇

MW 360.36

InChIKey OTGBKMRHZRRKBB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 1.1364

PSA 99.13

MR 90.2638

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.51636

PM7_Total_Energy_ev -4668.59034

PM7_Electronic_Energy_ev -37503.29146

PM7_Dipole_Debye 7.29106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.022

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 348.06

PM7_COSMO_Volue_cubic_ang 419.69

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 10.022

PM7_Energy_Gap_ev 9.11

PM7_Global_Hardness_ev 4.555

PM7_Global_Softness_ev 0.21953896816684962

PM7_Chemical_Potential_ev -5.467

PM7_Electronigativity_ev 5.467

PM7_Back_Donation_Energy_ev -1.13875

PM7_Electrophilicity_ev 3.280800109769484

OPENEYE_Name [(1~{R},3~{S},7~{R},8~{R},9~{Z})-10-(hydroxymethyl)-1-methyl-6-methylene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.0^{3,7}]tetradeca-9,11-dien-8-yl] 2-methylprop-2-enoate

SMILES C1=C2C(=CC(C3C(=C)C(=O)OC3CC(C1=O)(O2)C)OC(=O)C(=C)C)CO

Canonical_SMILES OC/C/1=C/[C@@H](OC(=O)C(=C)C)[C@H]2[C@H](C[C@]3(OC1=CC3=O)C)OC(=O)C2=C

InChI 1/C19H20O7/c1-9(2)17(22)24-13-5-11(8-20)12-6-15(21)19(4,26-12)7-14-16(13)10(3)18(23)25-14/h5-6,13-14,16,20H,1,3,7-8H2,2,4H3

InChI_3D 1S/C19H20O7/c1-9(2)17(22)24-13-5-11(8-20)12-6-15(21)19(4,26-12)7-14-16(13)10(3)18(23)25-14/h5-6,13-14,16,20H,1,3,7-8H2,2,4H3/b11-5-/t13-,14+,16+,19-/m1/s1

AuxInfo 1/0/N:9,17,8,18,2,1,12,19,10,5,3,4,13,15,6,14,11,7,16,25,20,22,21,26,24,23/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1s3;;s1;s5;d5;;d9;s10;;s2;s5s13;s12s14;s6s12;s10;s16;s3;d6;d7;d11;s4s16;s7s15;s19;s11s13;s1;s2;s8;s8;s9;s9;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s25;/rC:;-2.0032,-.5909,0;-1.2601,-1.2601,0;-.309,-.9511,0;-4.2143,-.2579,0;-5.1128,2.7562,0;-5.1925,-.05,0;-3.0434,1.0426,0;-4.6016,-1.4352,0;-4.2925,-2.3862,0;-3.3144,-2.5942,0;-6.2717,2.0871,0;-2.9543,-.9,0;-3.9053,-1.209,0;-6.4797,1.109,0;-6.0638,3.0653,0;-4.9617,-3.1294,0;-7.8042,3.2482,0;-1.6239,-2.9718,0;-4.8038,1.8052,0;-5.8616,-.7932,0;-3.0054,-3.5452,0;-6.0638,4.0653,0;-5.5015,.901,0;-1.8318,-3.95,0;-2.6453,-1.851,0;-.2939,.4045,0;-1.8993,-.1019,0;-3.1979,1.5181,0;-2.5543,.9386,0;-5.0906,-1.3312,0;-4.267,-1.0636,0;-6.7608,2.1911,0;-5.7827,1.9832,0;-3.1088,-.4244,0;-3.7508,-1.6845,0;-6.9687,1.2129,0;-4.5901,-3.464,0;-5.3332,-2.7948,0;-5.2962,-3.501,0;-7.8565,2.7509,0;-7.752,3.7454,0;-8.3015,3.3004,0;-1.1348,-3.0758,0;-2.113,-2.8679,0;-1.4603,-4.2845,0;

Duplicates ChEBI5527

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5527.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5527.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5527.sdf

Formula	C₁₉H₂₀O₇
MW	360.36
InChIKey	OTGBKMRHZRRKBB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	1.1364
PSA	99.13
MR	90.2638
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.51636
PM7_Total_Energy_ev	-4668.59034
PM7_Electronic_Energy_ev	-37503.29146
PM7_Dipole_Debye	7.29106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.022
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	348.06
PM7_COSMO_Volue_cubic_ang	419.69
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	10.022
PM7_Energy_Gap_ev	9.11
PM7_Global_Hardness_ev	4.555
PM7_Global_Softness_ev	0.21953896816684962
PM7_Chemical_Potential_ev	-5.467
PM7_Electronigativity_ev	5.467
PM7_Back_Donation_Energy_ev	-1.13875
PM7_Electrophilicity_ev	3.280800109769484
OPENEYE_Name	[(1~{R},3~{S},7~{R},8~{R},9~{Z})-10-(hydroxymethyl)-1-methyl-6-methylene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.0^{3,7}]tetradeca-9,11-dien-8-yl] 2-methylprop-2-enoate
SMILES	C1=C2C(=CC(C3C(=C)C(=O)OC3CC(C1=O)(O2)C)OC(=O)C(=C)C)CO
Canonical_SMILES	OC/C/1=C/[C@@H](OC(=O)C(=C)C)[C@H]2[C@H](C[C@]3(OC1=CC3=O)C)OC(=O)C2=C
InChI	1/C19H20O7/c1-9(2)17(22)24-13-5-11(8-20)12-6-15(21)19(4,26-12)7-14-16(13)10(3)18(23)25-14/h5-6,13-14,16,20H,1,3,7-8H2,2,4H3
InChI_3D	1S/C19H20O7/c1-9(2)17(22)24-13-5-11(8-20)12-6-15(21)19(4,26-12)7-14-16(13)10(3)18(23)25-14/h5-6,13-14,16,20H,1,3,7-8H2,2,4H3/b11-5-/t13-,14+,16+,19-/m1/s1
AuxInfo	1/0/N:9,17,8,18,2,1,12,19,10,5,3,4,13,15,6,14,11,7,16,25,20,22,21,26,24,23/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1s3;;s1;s5;d5;;d9;s10;;s2;s5s13;s12s14;s6s12;s10;s16;s3;d6;d7;d11;s4s16;s7s15;s19;s11s13;s1;s2;s8;s8;s9;s9;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s25;/rC:;-2.0032,-.5909,0;-1.2601,-1.2601,0;-.309,-.9511,0;-4.2143,-.2579,0;-5.1128,2.7562,0;-5.1925,-.05,0;-3.0434,1.0426,0;-4.6016,-1.4352,0;-4.2925,-2.3862,0;-3.3144,-2.5942,0;-6.2717,2.0871,0;-2.9543,-.9,0;-3.9053,-1.209,0;-6.4797,1.109,0;-6.0638,3.0653,0;-4.9617,-3.1294,0;-7.8042,3.2482,0;-1.6239,-2.9718,0;-4.8038,1.8052,0;-5.8616,-.7932,0;-3.0054,-3.5452,0;-6.0638,4.0653,0;-5.5015,.901,0;-1.8318,-3.95,0;-2.6453,-1.851,0;-.2939,.4045,0;-1.8993,-.1019,0;-3.1979,1.5181,0;-2.5543,.9386,0;-5.0906,-1.3312,0;-4.267,-1.0636,0;-6.7608,2.1911,0;-5.7827,1.9832,0;-3.1088,-.4244,0;-3.7508,-1.6845,0;-6.9687,1.2129,0;-4.5901,-3.464,0;-5.3332,-2.7948,0;-5.2962,-3.501,0;-7.8565,2.7509,0;-7.752,3.7454,0;-8.3015,3.3004,0;-1.1348,-3.0758,0;-2.113,-2.8679,0;-1.4603,-4.2845,0;
Duplicates	ChEBI5527
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5527.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5527.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5527.sdf