CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191758 (105510)

Formula C₃₀H₂₆O₁₃

MW 594.53

InChIKey GVLNXQDHAFPPFW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.32

logP 1.7254

PSA 216.58

MR 149.506

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -441.36547

PM7_Total_Energy_ev -7873.03502

PM7_Electronic_Energy_ev -79166.89496

PM7_Dipole_Debye 3.73658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -1.034

PM7_COSMO_Area_square_ang 486.33

PM7_COSMO_Volue_cubic_ang 662.33

PM7_Electron_Affinity_ev 1.034

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -5.046

PM7_Electronigativity_ev 5.046

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 3.1732447657028913

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

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC(=O)C=Cc5ccc(cc5)O)O)O)O)O)O

Canonical_SMILES O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O

InChI 1/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(34)40-13-21-24(35)26(37)28(39)30(43-21)41-18-11-19(33)23-20(12-18)42-29(27(38)25(23)36)15-4-8-17(32)9-5-15/h1-12,21,24,26,28,30-33,35,37-39H,13H2

InChI_3D 1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(34)40-13-21-24(35)26(37)28(39)30(43-21)41-18-11-19(33)23-20(12-18)42-29(27(38)25(23)36)15-4-8-17(32)9-5-15/h1-12,21,24,26,28,30-33,35,37-39H,13H2/b10-3+/t21-,24-,26+,28-,30-/m1/s1

AuxInfo 1/0/N:3,4,22,1,2,7,8,5,6,23,10,9,30,13,11,16,15,17,18,14,28,24,12,26,20,25,21,27,19,29,36,35,37,32,40,31,39,38,41,43,42,33,34/E:(1,2)(4,5)(6,7)(8,9)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;;s3d4;d9s12;s5d6;s7d8;s9d10;s10d12;s11;s12;d19s20;s13;w22;s23;;s25;s25;s26;s27;s28;d20;d24;s14s19;s28s29;s15;s16;s18;s21;s25;s26;s27;s17s29;s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;s26;s27;s28;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;/rC:4.344,2.5014,0;5.208,.9968,0;-3.4483,8.8626,0;-1.8115,8.287,0;5.2157,3.002,0;6.0797,1.4974,0;-3.1147,9.8109,0;-1.478,9.2352,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;-2.795,8.1055,0;1.7374,1.0057,0;6.088,2.5025,0;-2.1279,10.002,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-3.1268,7.1621,0;-2.4757,6.4031,0;-2.8075,5.4597,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-2.4882,3.7574,0;2.5998,-1.5032,0;-3.7903,5.2754,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9552,3.0005,0;-1.7961,10.9453,0;.8675,-1.4978,0;4.3408,-.5059,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-.8675,1.5031,0;-2.1564,4.7007,0;3.9112,2.7518,0;5.2061,.4968,0;-3.9396,8.7697,0;-1.4866,7.907,0;5.2154,3.502,0;6.5114,1.2451,0;-3.4414,10.1894,0;-.9863,9.3259,0;.8678,2.0138,0;-.4327,-.2506,0;-3.6182,7.0699,0;-1.9843,6.4953,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-2.9599,3.9233,0;-2.0165,3.5915,0;6.9563,3.5005,0;-2.1217,11.3248,0;1.3004,-1.748,0;4.3394,-1.0059,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;

Duplicates ChEBI191758

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191758.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191758.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191758.sdf

Formula	C₃₀H₂₆O₁₃
MW	594.53
InChIKey	GVLNXQDHAFPPFW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.32
logP	1.7254
PSA	216.58
MR	149.506
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-441.36547
PM7_Total_Energy_ev	-7873.03502
PM7_Electronic_Energy_ev	-79166.89496
PM7_Dipole_Debye	3.73658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-1.034
PM7_COSMO_Area_square_ang	486.33
PM7_COSMO_Volue_cubic_ang	662.33
PM7_Electron_Affinity_ev	1.034
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-5.046
PM7_Electronigativity_ev	5.046
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	3.1732447657028913
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC(=O)C=Cc5ccc(cc5)O)O)O)O)O)O
Canonical_SMILES	O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O
InChI	1/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(34)40-13-21-24(35)26(37)28(39)30(43-21)41-18-11-19(33)23-20(12-18)42-29(27(38)25(23)36)15-4-8-17(32)9-5-15/h1-12,21,24,26,28,30-33,35,37-39H,13H2
InChI_3D	1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(34)40-13-21-24(35)26(37)28(39)30(43-21)41-18-11-19(33)23-20(12-18)42-29(27(38)25(23)36)15-4-8-17(32)9-5-15/h1-12,21,24,26,28,30-33,35,37-39H,13H2/b10-3+/t21-,24-,26+,28-,30-/m1/s1
AuxInfo	1/0/N:3,4,22,1,2,7,8,5,6,23,10,9,30,13,11,16,15,17,18,14,28,24,12,26,20,25,21,27,19,29,36,35,37,32,40,31,39,38,41,43,42,33,34/E:(1,2)(4,5)(6,7)(8,9)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;;s3d4;d9s12;s5d6;s7d8;s9d10;s10d12;s11;s12;d19s20;s13;w22;s23;;s25;s25;s26;s27;s28;d20;d24;s14s19;s28s29;s15;s16;s18;s21;s25;s26;s27;s17s29;s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;s26;s27;s28;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;/rC:4.344,2.5014,0;5.208,.9968,0;-3.4483,8.8626,0;-1.8115,8.287,0;5.2157,3.002,0;6.0797,1.4974,0;-3.1147,9.8109,0;-1.478,9.2352,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;-2.795,8.1055,0;1.7374,1.0057,0;6.088,2.5025,0;-2.1279,10.002,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-3.1268,7.1621,0;-2.4757,6.4031,0;-2.8075,5.4597,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-2.4882,3.7574,0;2.5998,-1.5032,0;-3.7903,5.2754,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9552,3.0005,0;-1.7961,10.9453,0;.8675,-1.4978,0;4.3408,-.5059,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-.8675,1.5031,0;-2.1564,4.7007,0;3.9112,2.7518,0;5.2061,.4968,0;-3.9396,8.7697,0;-1.4866,7.907,0;5.2154,3.502,0;6.5114,1.2451,0;-3.4414,10.1894,0;-.9863,9.3259,0;.8678,2.0138,0;-.4327,-.2506,0;-3.6182,7.0699,0;-1.9843,6.4953,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-2.9599,3.9233,0;-2.0165,3.5915,0;6.9563,3.5005,0;-2.1217,11.3248,0;1.3004,-1.748,0;4.3394,-1.0059,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;
Duplicates	ChEBI191758
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191758.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191758.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191758.sdf