CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192051_s0 (105743)

Formula C₃₄H₂₂O₁₀

MW 590.54

InChIKey UCGIUWUATGREEP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 44

Number_Rings 8

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.79

logP 6.757

PSA 159.8

MR 157.671

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.88429

PM7_Total_Energy_ev -7419.18986

PM7_Electronic_Energy_ev -71380.37613

PM7_Dipole_Debye 1.2777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev -1.219

PM7_COSMO_Area_square_ang 518.67

PM7_COSMO_Volue_cubic_ang 633.83

PM7_Electron_Affinity_ev 1.219

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 7.373

PM7_Global_Hardness_ev 3.6865

PM7_Global_Softness_ev 0.27126000271260003

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -0.921625

PM7_Electrophilicity_ev 3.263790892445409

OPENEYE_Name [(1~{R},12~{S})-16-hydroxy-6-(6-hydroxybenzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0^{2,10}.0^{4,9}.0^{14,19}]icosa-2(10),4(9),5,7,14(19),15,17-heptaen-8-yl] 2,4-dihydroxybenzoate

SMILES c1cc(cc2c1cc(o2)c3cc4c(c5c(o4)C6c7ccc(cc7OC(C5=O)(C6)C)O)c(c3)OC(=O)c8ccc(cc8O)O)O

Canonical_SMILES Oc1ccc2c(c1)O[C@]1(C[C@H]2c2oc3c(c2C1=O)c(cc(c3)c1oc2c(c1)ccc(c2)O)OC(=O)c1ccc(cc1O)O)C

InChI 1/C34H22O10/c1-34-14-22(20-6-4-19(37)13-26(20)44-34)31-30(32(34)39)29-27(42-31)9-16(24-8-15-2-3-18(36)12-25(15)41-24)10-28(29)43-33(40)21-7-5-17(35)11-23(21)38/h2-13,22,35-38H,14H2,1H3

InChI_3D 1S/C34H22O10/c1-34-14-22(20-6-4-19(37)13-26(20)44-34)31-30(32(34)39)29-27(42-31)9-16(24-8-15-2-3-18(36)12-25(15)41-24)10-28(29)43-33(40)21-7-5-17(35)11-23(21)38/h2-13,22,35-38H,14H2,1H3/t22-,34+/m1/s1

AuxInfo 1/0/N:34,1,4,6,5,3,2,7,8,9,12,10,11,31,13,15,24,22,23,18,17,32,26,27,20,21,19,25,14,16,28,29,30,33,42,40,41,43,35,36,37,38,44,39/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;;;s1s7;;d8s9;s14;s2;s3;s8d14;s10d13;s11d18;s4d10;s6d11;s5d12;d9s14;s12d17;d7s15;d16;s16;s17;;s18s28s31;s29s31;s33;d29;d30;s20s27;s19s28;s21s33;s22;s23;s24;s26;s25s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s31;s31;s32;s34;s34;s34;s40;s41;s42;s43;/rC:.868,-.4978,0;8.0304,3.9697,0;7.4754,-1.8659,0;;8.5304,4.8358,0;6.9163,-2.695,0;2.6938,-.3125,0;5.5359,-.3636,0;5.5357,1.3685,0;.868,1.5138,0;5.4803,-1.7265,0;10.0356,3.9727,0;1.736,-.0012,0;7.0358,.5025,0;5.0358,.5024,0;8.014,.2947,0;8.5356,3.1007,0;8.473,-1.9356,0;6.5359,-.3635,0;1.736,1.0058,0;4.4827,-1.6568,0;0,1.0058,0;5.9187,-2.6253,0;9.5304,4.8417,0;6.5357,1.3685,0;9.5408,3.0978,0;3.2858,.5023,0;8.1185,-.6999,0;3.1679,-1.4459,0;8.0357,2.2346,0;1.9647,-2.6919,0;9.0321,-1.1065,0;2.926,-2.4162,0;3.0306,-3.4107,0;4.1291,-1.1702,0;8.5357,1.3686,0;2.6938,1.3169,0;7.205,-1.1066,0;3.9236,-2.4859,0;-.8675,1.5032,0;5.3595,-3.4543,0;10.0265,5.71,0;10.0434,2.2333,0;7.0357,2.2346,0;.8677,-.9978,0;7.5304,3.9689,0;7.2562,-1.4165,0;-.4327,-.2506,0;8.2791,5.2681,0;7.1355,-3.1444,0;2.8483,-.788,0;5.2859,-.7966,0;5.2857,1.8015,0;.868,2.0138,0;5.7598,-1.312,0;10.5356,3.9757,0;1.5602,-2.9858,0;2.184,-3.1413,0;9.3918,-1.4538,0;2.5333,-3.463,0;3.5278,-3.3584,0;3.0829,-3.908,0;-1.2998,1.252,0;4.8608,-3.4195,0;10.5265,5.7122,0;9.7947,1.7995,0;

Duplicates ChEBI192051_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192051_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192051_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192051_s0.sdf

Formula	C₃₄H₂₂O₁₀
MW	590.54
InChIKey	UCGIUWUATGREEP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	44
Number_Rings	8
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.79
logP	6.757
PSA	159.8
MR	157.671
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.88429
PM7_Total_Energy_ev	-7419.18986
PM7_Electronic_Energy_ev	-71380.37613
PM7_Dipole_Debye	1.2777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	-1.219
PM7_COSMO_Area_square_ang	518.67
PM7_COSMO_Volue_cubic_ang	633.83
PM7_Electron_Affinity_ev	1.219
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	7.373
PM7_Global_Hardness_ev	3.6865
PM7_Global_Softness_ev	0.27126000271260003
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-0.921625
PM7_Electrophilicity_ev	3.263790892445409
OPENEYE_Name	[(1~{R},12~{S})-16-hydroxy-6-(6-hydroxybenzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.0^{2,10}.0^{4,9}.0^{14,19}]icosa-2(10),4(9),5,7,14(19),15,17-heptaen-8-yl] 2,4-dihydroxybenzoate
SMILES	c1cc(cc2c1cc(o2)c3cc4c(c5c(o4)C6c7ccc(cc7OC(C5=O)(C6)C)O)c(c3)OC(=O)c8ccc(cc8O)O)O
Canonical_SMILES	Oc1ccc2c(c1)O[C@]1(C[C@H]2c2oc3c(c2C1=O)c(cc(c3)c1oc2c(c1)ccc(c2)O)OC(=O)c1ccc(cc1O)O)C
InChI	1/C34H22O10/c1-34-14-22(20-6-4-19(37)13-26(20)44-34)31-30(32(34)39)29-27(42-31)9-16(24-8-15-2-3-18(36)12-25(15)41-24)10-28(29)43-33(40)21-7-5-17(35)11-23(21)38/h2-13,22,35-38H,14H2,1H3
InChI_3D	1S/C34H22O10/c1-34-14-22(20-6-4-19(37)13-26(20)44-34)31-30(32(34)39)29-27(42-31)9-16(24-8-15-2-3-18(36)12-25(15)41-24)10-28(29)43-33(40)21-7-5-17(35)11-23(21)38/h2-13,22,35-38H,14H2,1H3/t22-,34+/m1/s1
AuxInfo	1/0/N:34,1,4,6,5,3,2,7,8,9,12,10,11,31,13,15,24,22,23,18,17,32,26,27,20,21,19,25,14,16,28,29,30,33,42,40,41,43,35,36,37,38,44,39/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;;;s1s7;;d8s9;s14;s2;s3;s8d14;s10d13;s11d18;s4d10;s6d11;s5d12;d9s14;s12d17;d7s15;d16;s16;s17;;s18s28s31;s29s31;s33;d29;d30;s20s27;s19s28;s21s33;s22;s23;s24;s26;s25s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s31;s31;s32;s34;s34;s34;s40;s41;s42;s43;/rC:.868,-.4978,0;8.0304,3.9697,0;7.4754,-1.8659,0;;8.5304,4.8358,0;6.9163,-2.695,0;2.6938,-.3125,0;5.5359,-.3636,0;5.5357,1.3685,0;.868,1.5138,0;5.4803,-1.7265,0;10.0356,3.9727,0;1.736,-.0012,0;7.0358,.5025,0;5.0358,.5024,0;8.014,.2947,0;8.5356,3.1007,0;8.473,-1.9356,0;6.5359,-.3635,0;1.736,1.0058,0;4.4827,-1.6568,0;0,1.0058,0;5.9187,-2.6253,0;9.5304,4.8417,0;6.5357,1.3685,0;9.5408,3.0978,0;3.2858,.5023,0;8.1185,-.6999,0;3.1679,-1.4459,0;8.0357,2.2346,0;1.9647,-2.6919,0;9.0321,-1.1065,0;2.926,-2.4162,0;3.0306,-3.4107,0;4.1291,-1.1702,0;8.5357,1.3686,0;2.6938,1.3169,0;7.205,-1.1066,0;3.9236,-2.4859,0;-.8675,1.5032,0;5.3595,-3.4543,0;10.0265,5.71,0;10.0434,2.2333,0;7.0357,2.2346,0;.8677,-.9978,0;7.5304,3.9689,0;7.2562,-1.4165,0;-.4327,-.2506,0;8.2791,5.2681,0;7.1355,-3.1444,0;2.8483,-.788,0;5.2859,-.7966,0;5.2857,1.8015,0;.868,2.0138,0;5.7598,-1.312,0;10.5356,3.9757,0;1.5602,-2.9858,0;2.184,-3.1413,0;9.3918,-1.4538,0;2.5333,-3.463,0;3.5278,-3.3584,0;3.0829,-3.908,0;-1.2998,1.252,0;4.8608,-3.4195,0;10.5265,5.7122,0;9.7947,1.7995,0;
Duplicates	ChEBI192051_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192051_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192051_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192051_s0.sdf