CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185720_s0 (100317)

Formula C₂₀H₁₆O₇

MW 368.34

InChIKey QYJUEWQOEZPDIA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 2.9633

PSA 113.27

MR 97.9116

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.04609

PM7_Total_Energy_ev -4738.53903

PM7_Electronic_Energy_ev -35800.59042

PM7_Dipole_Debye 6.52342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 347.85

PM7_COSMO_Volue_cubic_ang 398.47

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 7.576

PM7_Global_Hardness_ev 3.788

PM7_Global_Softness_ev 0.26399155227032733

PM7_Chemical_Potential_ev -4.949

PM7_Electronigativity_ev 4.949

PM7_Back_Donation_Energy_ev -0.947

PM7_Electrophilicity_ev 3.232919878563886

OPENEYE_Name (18~{S},19~{R})-6,18,19-trihydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-1(21),2(10),4(9),5,7,13,15(20)-heptaen-11-one

SMILES c1cc(cc2c1c3c(o2)c4cc5c(cc4oc3=O)OC(C(C5O)O)(C)C)O

Canonical_SMILES Oc1ccc2c(c1)oc1c2c(=O)oc2c1cc1c(c2)OC([C@H]([C@@H]1O)O)(C)C

InChI 1/C20H16O7/c1-20(2)18(23)16(22)10-6-11-13(7-14(10)27-20)26-19(24)15-9-4-3-8(21)5-12(9)25-17(11)15/h3-7,16,18,21-23H,1-2H3

InChI_3D 1S/C20H16O7/c1-20(2)18(23)16(22)10-6-11-13(7-14(10)27-20)26-19(24)15-9-4-3-8(21)5-12(9)25-17(11)15/h3-7,16,18,21-23H,1-2H3/t16-,18+/m1/s1

AuxInfo 1/0/N:19,20,2,1,4,3,5,13,6,9,7,10,11,12,8,16,14,17,15,18,25,26,27,21,22,23,24/E:(1,2)/rA:43cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s6;s3;s4d6;d5s7;s5d9;s2d4;s7d8;s8;s9;s16;s17;s18;s18;d15;s10s14;s11s15;s12s18;s13;s16;s17;s1;s2;s3;s4;s5;s16;s17;s19;s19;s19;s20;s20;s20;s25;s26;s27;/rC:6.9636,3.0468,0;6.962,4.052,0;2.616,1.5228,0;5.2207,4.0461,0;2.6229,-.4976,0;6.0956,2.5436,0;3.4916,1.0248,0;5.2363,1.0363,0;1.747,1.0164,0;5.2245,3.0461,0;3.496,.0101,0;1.748,.005,0;6.0852,4.552,0;4.3617,1.536,0;5.2513,.0208,0;.8722,1.5167,0;.0015,1.0118,0;;-.5995,-1.6441,0;-.9846,.1747,0;6.1223,-.4704,0;4.3495,2.5413,0;4.3756,-.4912,0;.8744,-.505,0;6.0796,5.552,0;-.2562,2.8543,0;-1.722,.7085,0;7.397,2.7975,0;7.3941,4.3035,0;2.6134,2.0228,0;4.7865,4.294,0;2.6242,-.9976,0;1.1923,1.9008,0;-.1699,1.4815,0;-.1298,-1.8154,0;-.7708,-2.1139,0;-1.0692,-1.4728,0;-1.072,-.3176,0;-.8973,.667,0;-1.4769,.262,0;5.6452,5.7996,0;-.0864,3.3246,0;-2.0433,1.0917,0;

Duplicates ChEBI185720_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185720_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185720_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185720_s0.sdf

Formula	C₂₀H₁₆O₇
MW	368.34
InChIKey	QYJUEWQOEZPDIA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	2.9633
PSA	113.27
MR	97.9116
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.04609
PM7_Total_Energy_ev	-4738.53903
PM7_Electronic_Energy_ev	-35800.59042
PM7_Dipole_Debye	6.52342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	347.85
PM7_COSMO_Volue_cubic_ang	398.47
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	7.576
PM7_Global_Hardness_ev	3.788
PM7_Global_Softness_ev	0.26399155227032733
PM7_Chemical_Potential_ev	-4.949
PM7_Electronigativity_ev	4.949
PM7_Back_Donation_Energy_ev	-0.947
PM7_Electrophilicity_ev	3.232919878563886
OPENEYE_Name	(18~{S},19~{R})-6,18,19-trihydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-1(21),2(10),4(9),5,7,13,15(20)-heptaen-11-one
SMILES	c1cc(cc2c1c3c(o2)c4cc5c(cc4oc3=O)OC(C(C5O)O)(C)C)O
Canonical_SMILES	Oc1ccc2c(c1)oc1c2c(=O)oc2c1cc1c(c2)OC([C@H]([C@@H]1O)O)(C)C
InChI	1/C20H16O7/c1-20(2)18(23)16(22)10-6-11-13(7-14(10)27-20)26-19(24)15-9-4-3-8(21)5-12(9)25-17(11)15/h3-7,16,18,21-23H,1-2H3
InChI_3D	1S/C20H16O7/c1-20(2)18(23)16(22)10-6-11-13(7-14(10)27-20)26-19(24)15-9-4-3-8(21)5-12(9)25-17(11)15/h3-7,16,18,21-23H,1-2H3/t16-,18+/m1/s1
AuxInfo	1/0/N:19,20,2,1,4,3,5,13,6,9,7,10,11,12,8,16,14,17,15,18,25,26,27,21,22,23,24/E:(1,2)/rA:43cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s6;s3;s4d6;d5s7;s5d9;s2d4;s7d8;s8;s9;s16;s17;s18;s18;d15;s10s14;s11s15;s12s18;s13;s16;s17;s1;s2;s3;s4;s5;s16;s17;s19;s19;s19;s20;s20;s20;s25;s26;s27;/rC:6.9636,3.0468,0;6.962,4.052,0;2.616,1.5228,0;5.2207,4.0461,0;2.6229,-.4976,0;6.0956,2.5436,0;3.4916,1.0248,0;5.2363,1.0363,0;1.747,1.0164,0;5.2245,3.0461,0;3.496,.0101,0;1.748,.005,0;6.0852,4.552,0;4.3617,1.536,0;5.2513,.0208,0;.8722,1.5167,0;.0015,1.0118,0;;-.5995,-1.6441,0;-.9846,.1747,0;6.1223,-.4704,0;4.3495,2.5413,0;4.3756,-.4912,0;.8744,-.505,0;6.0796,5.552,0;-.2562,2.8543,0;-1.722,.7085,0;7.397,2.7975,0;7.3941,4.3035,0;2.6134,2.0228,0;4.7865,4.294,0;2.6242,-.9976,0;1.1923,1.9008,0;-.1699,1.4815,0;-.1298,-1.8154,0;-.7708,-2.1139,0;-1.0692,-1.4728,0;-1.072,-.3176,0;-.8973,.667,0;-1.4769,.262,0;5.6452,5.7996,0;-.0864,3.3246,0;-2.0433,1.0917,0;
Duplicates	ChEBI185720_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185720_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185720_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185720_s0.sdf