CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181266 (96881)

Formula C₁₉H₂₂O₆

MW 346.38

InChIKey YEIAHHGCPUIGOQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 1.7897

PSA 82.06

MR 88.2018

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.51155

PM7_Total_Energy_ev -4401.60394

PM7_Electronic_Energy_ev -37085.43688

PM7_Dipole_Debye 2.78572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.123

PM7_LUMO_Energy_ev -0.54

PM7_COSMO_Area_square_ang 322.88

PM7_COSMO_Volue_cubic_ang 402.14

PM7_Electron_Affinity_ev 0.54

PM7_Ionization_Energy_ev 10.123

PM7_Energy_Gap_ev 9.583

PM7_Global_Hardness_ev 4.7915

PM7_Global_Softness_ev 0.20870291140561412

PM7_Chemical_Potential_ev -5.3315

PM7_Electronigativity_ev 5.3315

PM7_Back_Donation_Energy_ev -1.197875

PM7_Electrophilicity_ev 2.9661788844829386

OPENEYE_Name (1~{S},3~{R},7~{Z},9~{R},12~{S},13~{R},15~{R})-13-hydroxy-13-isopropenyl-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.1^{3,6}.0^{12,15}]hexadeca-5,7-diene-4,11-dione

SMILES C1=C2C(=CC3C4C(CC(C1=O)(O2)C)OC(C4(C(=O)O3)C)(C(=C)C)O)C

Canonical_SMILES C/C/1=C/[C@H]2OC(=O)[C@]3([C@@H]2[C@H](C[C@]2(OC1=CC2=O)C)O[C@]3(O)C(=C)C)C

InChI 1/C19H22O6/c1-9(2)19(22)18(5)15-12(23-16(18)21)6-10(3)11-7-14(20)17(4,24-11)8-13(15)25-19/h6-7,12-13,15,22H,1,8H2,2-5H3

InChI_3D 1S/C19H22O6/c1-9(2)19(22)18(5)15-12(23-16(18)21)6-10(3)11-7-14(20)17(4,24-11)8-13(15)25-19/h6-7,12-13,15,22H,1,8H2,2-5H3/b10-6-/t12-,13+,15+,17-,18-,19-/m1/s1

AuxInfo 1/0/N:7,17,16,18,19,2,1,9,8,3,4,10,12,5,11,6,13,14,15,20,21,25,23,22,24/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1s3;s1;;;d7;;s2;s10;s9s11;s5s9;s6s11;s8s14;s3;s8;s13;s14;d5;d6;s4s13;s6s10;s12s15;s15;s1;s2;s7;s7;s9;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s25;/rC:;-2.0032,-.5909,0;-1.2601,-1.2601,0;-.309,-.9511,0;-3.9564,-4.2701,0;-4.8564,-1.518,0;-6.6574,-4.0652,0;-6.4495,-3.0871,0;-3.2873,-3.1111,0;-2.9543,-.9,0;-3.9053,-1.209,0;-3.5963,-2.16,0;-2.9783,-4.0621,0;-5.8074,-1.827,0;-5.4984,-2.7781,0;-1.468,-2.2382,0;-7.1926,-2.418,0;-2.0647,-3.6554,0;-6.1165,-.876,0;-4.6996,-3.6009,0;-4.6485,-.5398,0;-2.4783,-4.9282,0;-4.1132,-2.1871,0;-4.5474,-2.469,0;-4.9576,-4.4424,0;-.2939,.4045,0;-1.8993,-.1019,0;-7.1329,-4.2197,0;-6.2858,-4.3998,0;-3.7628,-3.2656,0;-2.8118,-2.9566,0;-3.1088,-.4244,0;-4.0598,-.7334,0;-3.1208,-2.0055,0;-.9789,-2.3422,0;-1.9571,-2.1343,0;-1.5719,-2.7273,0;-7.5272,-2.7895,0;-6.8581,-2.0464,0;-7.5642,-2.0834,0;-2.2681,-3.1986,0;-1.8614,-4.1122,0;-1.608,-3.452,0;-6.592,-1.0305,0;-5.6409,-.7214,0;-6.271,-.4004,0;-5.2922,-4.814,0;

Duplicates ChEBI181266

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181266.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181266.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181266.sdf

Formula	C₁₉H₂₂O₆
MW	346.38
InChIKey	YEIAHHGCPUIGOQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	1.7897
PSA	82.06
MR	88.2018
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.51155
PM7_Total_Energy_ev	-4401.60394
PM7_Electronic_Energy_ev	-37085.43688
PM7_Dipole_Debye	2.78572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.123
PM7_LUMO_Energy_ev	-0.54
PM7_COSMO_Area_square_ang	322.88
PM7_COSMO_Volue_cubic_ang	402.14
PM7_Electron_Affinity_ev	0.54
PM7_Ionization_Energy_ev	10.123
PM7_Energy_Gap_ev	9.583
PM7_Global_Hardness_ev	4.7915
PM7_Global_Softness_ev	0.20870291140561412
PM7_Chemical_Potential_ev	-5.3315
PM7_Electronigativity_ev	5.3315
PM7_Back_Donation_Energy_ev	-1.197875
PM7_Electrophilicity_ev	2.9661788844829386
OPENEYE_Name	(1~{S},3~{R},7~{Z},9~{R},12~{S},13~{R},15~{R})-13-hydroxy-13-isopropenyl-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.1^{3,6}.0^{12,15}]hexadeca-5,7-diene-4,11-dione
SMILES	C1=C2C(=CC3C4C(CC(C1=O)(O2)C)OC(C4(C(=O)O3)C)(C(=C)C)O)C
Canonical_SMILES	C/C/1=C/[C@H]2OC(=O)[C@]3([C@@H]2[C@H](C[C@]2(OC1=CC2=O)C)O[C@]3(O)C(=C)C)C
InChI	1/C19H22O6/c1-9(2)19(22)18(5)15-12(23-16(18)21)6-10(3)11-7-14(20)17(4,24-11)8-13(15)25-19/h6-7,12-13,15,22H,1,8H2,2-5H3
InChI_3D	1S/C19H22O6/c1-9(2)19(22)18(5)15-12(23-16(18)21)6-10(3)11-7-14(20)17(4,24-11)8-13(15)25-19/h6-7,12-13,15,22H,1,8H2,2-5H3/b10-6-/t12-,13+,15+,17-,18-,19-/m1/s1
AuxInfo	1/0/N:7,17,16,18,19,2,1,9,8,3,4,10,12,5,11,6,13,14,15,20,21,25,23,22,24/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1s3;s1;;;d7;;s2;s10;s9s11;s5s9;s6s11;s8s14;s3;s8;s13;s14;d5;d6;s4s13;s6s10;s12s15;s15;s1;s2;s7;s7;s9;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s25;/rC:;-2.0032,-.5909,0;-1.2601,-1.2601,0;-.309,-.9511,0;-3.9564,-4.2701,0;-4.8564,-1.518,0;-6.6574,-4.0652,0;-6.4495,-3.0871,0;-3.2873,-3.1111,0;-2.9543,-.9,0;-3.9053,-1.209,0;-3.5963,-2.16,0;-2.9783,-4.0621,0;-5.8074,-1.827,0;-5.4984,-2.7781,0;-1.468,-2.2382,0;-7.1926,-2.418,0;-2.0647,-3.6554,0;-6.1165,-.876,0;-4.6996,-3.6009,0;-4.6485,-.5398,0;-2.4783,-4.9282,0;-4.1132,-2.1871,0;-4.5474,-2.469,0;-4.9576,-4.4424,0;-.2939,.4045,0;-1.8993,-.1019,0;-7.1329,-4.2197,0;-6.2858,-4.3998,0;-3.7628,-3.2656,0;-2.8118,-2.9566,0;-3.1088,-.4244,0;-4.0598,-.7334,0;-3.1208,-2.0055,0;-.9789,-2.3422,0;-1.9571,-2.1343,0;-1.5719,-2.7273,0;-7.5272,-2.7895,0;-6.8581,-2.0464,0;-7.5642,-2.0834,0;-2.2681,-3.1986,0;-1.8614,-4.1122,0;-1.608,-3.452,0;-6.592,-1.0305,0;-5.6409,-.7214,0;-6.271,-.4004,0;-5.2922,-4.814,0;
Duplicates	ChEBI181266
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181266.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181266.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181266.sdf