CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191789_s0 (105542)

Formula C₃₀H₂₆O₁₄

MW 610.53

InChIKey AINXWDZMEIYUSK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.23

logP 1.4728

PSA 247.81

MR 152.026

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -482.24234

PM7_Total_Energy_ev -8168.69413

PM7_Electronic_Energy_ev -74671.38291

PM7_Dipole_Debye 6.13385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.041

PM7_LUMO_Energy_ev -1.225

PM7_COSMO_Area_square_ang 561.47

PM7_COSMO_Volue_cubic_ang 651.16

PM7_Electron_Affinity_ev 1.225

PM7_Ionization_Energy_ev 9.041

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -5.133

PM7_Electronigativity_ev 5.133

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 3.370993986693961

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-6-yl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)COC(=O)C=Cc5ccc(c(c5)O)O)O)O)O)O)O)O

Canonical_SMILES O=C(OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O

InChI 1/C30H26O14/c31-14-4-1-12(7-16(14)33)2-6-23(37)42-11-22-26(38)28(40)29(41)30(44-22)25-19(36)10-21-24(27(25)39)18(35)9-20(43-21)13-3-5-15(32)17(34)8-13/h1-10,22,26,28-34,36,38-41H,11H2

InChI_3D 1S/C30H26O14/c31-14-4-1-12(7-16(14)33)2-6-23(37)42-11-22-26(38)28(40)29(41)30(44-22)25-19(36)10-21-24(27(25)39)18(35)9-20(43-21)13-3-5-15(32)17(34)8-13/h1-10,22,26,28-34,36,38-41H,11H2/b6-2+/t22-,26-,28-,29+,30-/m1/s1

AuxInfo 1/0/N:2,22,1,4,3,23,6,5,19,7,30,10,8,14,13,16,15,21,17,20,12,29,24,9,11,28,18,27,26,25,36,35,38,37,31,39,32,43,40,42,41,44,33,34/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;;s2d6;;d7s9;s3;s4;s5d13;s6d14;s7d11;d9s11;;s8d19;s9s19;s10;w22;s23;s11;s25;s26;s27;s28;s29;d21;d24;s12s20;s25s29;s13;s14;s15;s16;s17;s18;s26;s27;s28;s24s30;s1;s2;s3;s4;s5;s6;s7;s19;s22;s23;s25;s26;s27;s28;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:4.3484,2.5014,0;-6.994,3.3477,0;5.2134,3.0032,0;-7.8615,3.8451,0;5.2147,.998,0;-7.8528,1.84,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;-6.9852,2.3477,0;;1.7374,1.0057,0;6.0835,2.4998,0;-8.7291,3.3374,0;6.0885,1.4947,0;-8.7291,2.3322,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-6.1155,1.8541,0;-6.1082,.8541,0;-5.2385,.3605,0;-1.5143,-.8772,0;-.8655,-1.645,0;-1.2071,-2.5849,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;-4.3762,.8668,0;2.6052,1.5109,0;-2.5046,-1.0493,0;6.9485,3.0016,0;-9.5966,3.8348,0;6.9541,.9939,0;-9.5922,1.8272,0;-.8675,1.5031,0;.8675,-1.4978,0;.6513,-2.5178,0;-1.1994,-4.3349,0;-3.7025,-3.6464,0;-5.2312,-.6395,0;3.9156,2.7518,0;-6.5625,3.6002,0;5.2131,3.5032,0;-7.8638,4.3451,0;5.2128,.498,0;-7.8483,1.34,0;.8678,2.0138,0;3.9084,-.2548,0;-5.6844,2.1073,0;-6.5393,.6009,0;-1.685,-.4073,0;-.5451,-1.2612,0;-.7145,-2.6705,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;-4.1147,-.6983,0;-4.6083,-1.568,0;6.9475,3.5016,0;-9.5981,4.3348,0;7.3874,1.2435,0;-10.0266,2.0746,0;-1.2998,1.2518,0;1.3004,-1.748,0;.6521,-3.0178,0;-.7653,-4.583,0;-3.7003,-4.1464,0;

Duplicates ChEBI191789_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191789_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191789_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191789_s0.sdf

Formula	C₃₀H₂₆O₁₄
MW	610.53
InChIKey	AINXWDZMEIYUSK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.23
logP	1.4728
PSA	247.81
MR	152.026
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-482.24234
PM7_Total_Energy_ev	-8168.69413
PM7_Electronic_Energy_ev	-74671.38291
PM7_Dipole_Debye	6.13385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.041
PM7_LUMO_Energy_ev	-1.225
PM7_COSMO_Area_square_ang	561.47
PM7_COSMO_Volue_cubic_ang	651.16
PM7_Electron_Affinity_ev	1.225
PM7_Ionization_Energy_ev	9.041
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-5.133
PM7_Electronigativity_ev	5.133
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	3.370993986693961
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-6-yl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)COC(=O)C=Cc5ccc(c(c5)O)O)O)O)O)O)O)O
Canonical_SMILES	O=C(OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O
InChI	1/C30H26O14/c31-14-4-1-12(7-16(14)33)2-6-23(37)42-11-22-26(38)28(40)29(41)30(44-22)25-19(36)10-21-24(27(25)39)18(35)9-20(43-21)13-3-5-15(32)17(34)8-13/h1-10,22,26,28-34,36,38-41H,11H2
InChI_3D	1S/C30H26O14/c31-14-4-1-12(7-16(14)33)2-6-23(37)42-11-22-26(38)28(40)29(41)30(44-22)25-19(36)10-21-24(27(25)39)18(35)9-20(43-21)13-3-5-15(32)17(34)8-13/h1-10,22,26,28-34,36,38-41H,11H2/b6-2+/t22-,26-,28-,29+,30-/m1/s1
AuxInfo	1/0/N:2,22,1,4,3,23,6,5,19,7,30,10,8,14,13,16,15,21,17,20,12,29,24,9,11,28,18,27,26,25,36,35,38,37,31,39,32,43,40,42,41,44,33,34/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;;s2d6;;d7s9;s3;s4;s5d13;s6d14;s7d11;d9s11;;s8d19;s9s19;s10;w22;s23;s11;s25;s26;s27;s28;s29;d21;d24;s12s20;s25s29;s13;s14;s15;s16;s17;s18;s26;s27;s28;s24s30;s1;s2;s3;s4;s5;s6;s7;s19;s22;s23;s25;s26;s27;s28;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:4.3484,2.5014,0;-6.994,3.3477,0;5.2134,3.0032,0;-7.8615,3.8451,0;5.2147,.998,0;-7.8528,1.84,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;-6.9852,2.3477,0;;1.7374,1.0057,0;6.0835,2.4998,0;-8.7291,3.3374,0;6.0885,1.4947,0;-8.7291,2.3322,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-6.1155,1.8541,0;-6.1082,.8541,0;-5.2385,.3605,0;-1.5143,-.8772,0;-.8655,-1.645,0;-1.2071,-2.5849,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;-4.3762,.8668,0;2.6052,1.5109,0;-2.5046,-1.0493,0;6.9485,3.0016,0;-9.5966,3.8348,0;6.9541,.9939,0;-9.5922,1.8272,0;-.8675,1.5031,0;.8675,-1.4978,0;.6513,-2.5178,0;-1.1994,-4.3349,0;-3.7025,-3.6464,0;-5.2312,-.6395,0;3.9156,2.7518,0;-6.5625,3.6002,0;5.2131,3.5032,0;-7.8638,4.3451,0;5.2128,.498,0;-7.8483,1.34,0;.8678,2.0138,0;3.9084,-.2548,0;-5.6844,2.1073,0;-6.5393,.6009,0;-1.685,-.4073,0;-.5451,-1.2612,0;-.7145,-2.6705,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;-4.1147,-.6983,0;-4.6083,-1.568,0;6.9475,3.5016,0;-9.5981,4.3348,0;7.3874,1.2435,0;-10.0266,2.0746,0;-1.2998,1.2518,0;1.3004,-1.748,0;.6521,-3.0178,0;-.7653,-4.583,0;-3.7003,-4.1464,0;
Duplicates	ChEBI191789_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191789_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191789_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191789_s0.sdf