CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191770_t0 (105523)

Formula C₃₄H₂₄O₉

MW 576.56

InChIKey MINVTMPFZNRNNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 43

Number_Rings 8

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 2.62

logP 6.1243

PSA 152.98

MR 158.218

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.32508

PM7_Total_Energy_ev -7155.84489

PM7_Electronic_Energy_ev -69567.79469

PM7_Dipole_Debye 4.43116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.436

PM7_LUMO_Energy_ev -1.132

PM7_COSMO_Area_square_ang 523.26

PM7_COSMO_Volue_cubic_ang 630.89

PM7_Electron_Affinity_ev 1.132

PM7_Ionization_Energy_ev 8.436

PM7_Energy_Gap_ev 7.304

PM7_Global_Hardness_ev 3.652

PM7_Global_Softness_ev 0.2738225629791895

PM7_Chemical_Potential_ev -4.784

PM7_Electronigativity_ev 4.784

PM7_Back_Donation_Energy_ev -0.913

PM7_Electrophilicity_ev 3.1334414019715227

OPENEYE_Name (1~{S},13~{R},21~{S})-3-(2,4-dihydroxyphenyl)-7-(6-hydroxybenzofuran-2-yl)-13-methyl-4,14-dioxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{15,20}]henicosa-2,5(10),6,8,11,15(20),16,18-octaene-9,17,21-triol

SMILES c1cc(cc2c1cc(o2)c3cc4c(c(c3)O)C5=CC6(C(C(C5=C(O4)c7ccc(cc7O)O)c8ccc(cc8O6)O)O)C)O

Canonical_SMILES Oc1ccc(c(c1)O)C1=C2C(=C[C@@]3([C@H]([C@H]2c2ccc(cc2O3)O)O)C)c2c(O1)cc(cc2O)c1oc2c(c1)ccc(c2)O

InChI 1/C34H24O9/c1-34-14-22-29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)42-32(20-6-4-17(35)11-23(20)38)30(22)31(33(34)40)21-7-5-19(37)13-27(21)43-34/h2-14,31,33,35-40H,1H3

InChI_3D 1S/C34H24O9/c1-34-14-22-29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)42-32(20-6-4-17(35)11-23(20)38)30(22)31(33(34)40)21-7-5-19(37)13-27(21)43-34/h2-14,31,33,35-40H,1H3/t31-,33-,34+/m0/s1

AuxInfo 1/0/N:34,1,4,5,6,2,3,9,7,8,12,10,11,27,13,14,23,21,22,15,17,28,25,24,26,18,20,19,16,30,31,29,32,33,40,38,39,42,41,43,35,36,37/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;;;s1s7;d8s9;s2;;s3;s10d13;s8d16;s11d17;s4d10;s6d11;s5d12;d9s16;s12d15;d7s14;;s16d27;s15;s28d29;s17s30;s31;s27s32;s33;s18s26;s19s29;s20s33;s21;s22;s23;s24;s25;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s31;s32;s34;s34;s34;s38;s39;s40;s41;s42;s43;/rC:.868,-.4978,0;-.04,4.9135,0;-1.5333,1.208,0;;.46,5.7796,0;-1.7069,.2232,0;2.6938,-.3125,0;4.7857,1.3684,0;1.7857,1.3682,0;.868,1.5138,0;-.0012,-.0775,0;-1.0402,6.6514,0;1.736,-.0012,0;4.2858,.5024,0;-1.0452,4.9164,0;3.2857,2.2344,0;-.5936,1.5501,0;1.736,1.0058,0;4.2857,2.2344,0;.1724,.9073,0;0,1.0058,0;-.9408,-.4196,0;-.035,6.6485,0;2.7857,1.3683,0;-1.5504,5.7854,0;3.2858,.5023,0;1.7856,3.1003,0;2.7856,3.1003,0;-1.9201,3.4008,0;-1.4201,2.5348,0;-.4201,2.5349,0;.5196,2.877,0;1.2857,2.2342,0;2.2254,1.8923,0;2.6938,1.3169,0;-2.9201,3.4008,0;1.1121,1.2494,0;-.8675,1.5032,0;-1.1144,-1.4044,0;.4688,7.5124,0;3.6608,-.1472,0;-2.5504,5.7883,0;.0196,3.743,0;.8677,-.9978,0;.2094,4.4802,0;-1.9164,1.5294,0;-.4327,-.2506,0;.96,5.7781,0;-2.1767,.0522,0;2.8483,-.788,0;5.2857,1.3684,0;1.5358,.9352,0;.868,2.0138,0;.3819,-.3988,0;-1.2876,7.0859,0;1.5356,3.5333,0;-.5069,3.0273,0;.9026,3.1984,0;2.3964,2.3621,0;2.0544,1.4224,0;2.6953,1.7213,0;-1.2998,1.252,0;-.7314,-1.7257,0;.2207,7.9465,0;4.1608,-.1472,0;-2.8016,5.356,0;.2695,4.176,0;

Duplicates ChEBI191770_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191770_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191770_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191770_t0.sdf

Formula	C₃₄H₂₄O₉
MW	576.56
InChIKey	MINVTMPFZNRNNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	43
Number_Rings	8
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	2.62
logP	6.1243
PSA	152.98
MR	158.218
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.32508
PM7_Total_Energy_ev	-7155.84489
PM7_Electronic_Energy_ev	-69567.79469
PM7_Dipole_Debye	4.43116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.436
PM7_LUMO_Energy_ev	-1.132
PM7_COSMO_Area_square_ang	523.26
PM7_COSMO_Volue_cubic_ang	630.89
PM7_Electron_Affinity_ev	1.132
PM7_Ionization_Energy_ev	8.436
PM7_Energy_Gap_ev	7.304
PM7_Global_Hardness_ev	3.652
PM7_Global_Softness_ev	0.2738225629791895
PM7_Chemical_Potential_ev	-4.784
PM7_Electronigativity_ev	4.784
PM7_Back_Donation_Energy_ev	-0.913
PM7_Electrophilicity_ev	3.1334414019715227
OPENEYE_Name	(1~{S},13~{R},21~{S})-3-(2,4-dihydroxyphenyl)-7-(6-hydroxybenzofuran-2-yl)-13-methyl-4,14-dioxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{15,20}]henicosa-2,5(10),6,8,11,15(20),16,18-octaene-9,17,21-triol
SMILES	c1cc(cc2c1cc(o2)c3cc4c(c(c3)O)C5=CC6(C(C(C5=C(O4)c7ccc(cc7O)O)c8ccc(cc8O6)O)O)C)O
Canonical_SMILES	Oc1ccc(c(c1)O)C1=C2C(=C[C@@]3([C@H]([C@H]2c2ccc(cc2O3)O)O)C)c2c(O1)cc(cc2O)c1oc2c(c1)ccc(c2)O
InChI	1/C34H24O9/c1-34-14-22-29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)42-32(20-6-4-17(35)11-23(20)38)30(22)31(33(34)40)21-7-5-19(37)13-27(21)43-34/h2-14,31,33,35-40H,1H3
InChI_3D	1S/C34H24O9/c1-34-14-22-29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)42-32(20-6-4-17(35)11-23(20)38)30(22)31(33(34)40)21-7-5-19(37)13-27(21)43-34/h2-14,31,33,35-40H,1H3/t31-,33-,34+/m0/s1
AuxInfo	1/0/N:34,1,4,5,6,2,3,9,7,8,12,10,11,27,13,14,23,21,22,15,17,28,25,24,26,18,20,19,16,30,31,29,32,33,40,38,39,42,41,43,35,36,37/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;;;s1s7;d8s9;s2;;s3;s10d13;s8d16;s11d17;s4d10;s6d11;s5d12;d9s16;s12d15;d7s14;;s16d27;s15;s28d29;s17s30;s31;s27s32;s33;s18s26;s19s29;s20s33;s21;s22;s23;s24;s25;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s31;s32;s34;s34;s34;s38;s39;s40;s41;s42;s43;/rC:.868,-.4978,0;-.04,4.9135,0;-1.5333,1.208,0;;.46,5.7796,0;-1.7069,.2232,0;2.6938,-.3125,0;4.7857,1.3684,0;1.7857,1.3682,0;.868,1.5138,0;-.0012,-.0775,0;-1.0402,6.6514,0;1.736,-.0012,0;4.2858,.5024,0;-1.0452,4.9164,0;3.2857,2.2344,0;-.5936,1.5501,0;1.736,1.0058,0;4.2857,2.2344,0;.1724,.9073,0;0,1.0058,0;-.9408,-.4196,0;-.035,6.6485,0;2.7857,1.3683,0;-1.5504,5.7854,0;3.2858,.5023,0;1.7856,3.1003,0;2.7856,3.1003,0;-1.9201,3.4008,0;-1.4201,2.5348,0;-.4201,2.5349,0;.5196,2.877,0;1.2857,2.2342,0;2.2254,1.8923,0;2.6938,1.3169,0;-2.9201,3.4008,0;1.1121,1.2494,0;-.8675,1.5032,0;-1.1144,-1.4044,0;.4688,7.5124,0;3.6608,-.1472,0;-2.5504,5.7883,0;.0196,3.743,0;.8677,-.9978,0;.2094,4.4802,0;-1.9164,1.5294,0;-.4327,-.2506,0;.96,5.7781,0;-2.1767,.0522,0;2.8483,-.788,0;5.2857,1.3684,0;1.5358,.9352,0;.868,2.0138,0;.3819,-.3988,0;-1.2876,7.0859,0;1.5356,3.5333,0;-.5069,3.0273,0;.9026,3.1984,0;2.3964,2.3621,0;2.0544,1.4224,0;2.6953,1.7213,0;-1.2998,1.252,0;-.7314,-1.7257,0;.2207,7.9465,0;4.1608,-.1472,0;-2.8016,5.356,0;.2695,4.176,0;
Duplicates	ChEBI191770_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191770_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191770_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191770_t0.sdf