CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191504_s0 (105299)

Formula C₂₇H₃₀O₁₄

MW 578.53

InChIKey FSUVCZVLSOYPAU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 14

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.08

logP -1.1822

PSA 217.97

MR 137.033

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -514.47338

PM7_Total_Energy_ev -7853.99136

PM7_Electronic_Energy_ev -77114.45027

PM7_Dipole_Debye 6.09135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.486

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 488.36

PM7_COSMO_Volue_cubic_ang 638.29

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 9.486

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -5.2905

PM7_Electronigativity_ev 5.2905

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 3.335644172327494

OPENEYE_Name 7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[[(2~{S},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)OC

Canonical_SMILES OC[C@]1(O)CO[C@@H]([C@H]1O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)OC)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C27H30O14/c1-36-13-4-2-12(3-5-13)17-8-16(30)20-15(29)6-14(7-18(20)40-17)39-25-23(33)22(32)21(31)19(41-25)9-37-26-24(34)27(35,10-28)11-38-26/h2-8,19,21-26,28-29,31-35H,9-11H2,1H3

InChI_3D 1S/C27H30O14/c1-36-13-4-2-12(3-5-13)17-8-16(30)20-15(29)6-14(7-18(20)40-17)39-25-23(33)22(32)21(31)19(41-25)9-37-26-24(34)27(35,10-28)11-38-26/h2-8,19,21-26,28-29,31-35H,9-11H2,1H3/t19-,21-,22+,23+,24-,25-,26+,27+/m1/s1

AuxInfo 1/0/N:25,1,2,3,4,6,5,13,26,27,16,7,10,11,12,15,14,9,21,8,18,17,19,20,22,23,24,38,32,28,34,33,35,36,37,40,41,30,39,29,31/E:(2,3)(4,5)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;s17;s17;;s18;s19;s20;s16s20;;s21;s24;d15;s9s14;s16s23;s21s22;s12;s17;s18;s19;s20;s24;s27;s11s22;s10s25;s23s26;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.464,7.5296,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-.6732,5.9212,0;-3.0688,2.1065,0;-1.732,1.0005,0;-1.5758,6.3516,0;.0142,6.6496,0;7.82,2.4985,0;-2.4882,3.7574,0;1.4553,7.6424,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.4513,7.3442,0;-2.0768,1.9447,0;.8675,-1.4978,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;.7172,4.8585,0;.6651,5.8904,0;2.2788,8.2097,0;-.8675,1.5031,0;6.9552,3.0005,0;-2.1564,4.7007,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-.6068,8.0088,0;-.0022,7.7214,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-.934,5.4946,0;-3.504,2.3526,0;-1.4088,.6191,0;-2.0624,6.4663,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-2.9599,3.9233,0;-2.0165,3.5915,0;1.1716,8.0541,0;1.739,7.2307,0;1.3004,-1.748,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;.6528,4.3626,0;1.1566,5.9825,0;2.239,8.7082,0;

Duplicates ChEBI191504_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191504_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191504_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191504_s0.sdf

Formula	C₂₇H₃₀O₁₄
MW	578.53
InChIKey	FSUVCZVLSOYPAU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	14
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.08
logP	-1.1822
PSA	217.97
MR	137.033
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-514.47338
PM7_Total_Energy_ev	-7853.99136
PM7_Electronic_Energy_ev	-77114.45027
PM7_Dipole_Debye	6.09135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.486
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	488.36
PM7_COSMO_Volue_cubic_ang	638.29
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	9.486
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-5.2905
PM7_Electronigativity_ev	5.2905
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	3.335644172327494
OPENEYE_Name	7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[[(2~{S},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)OC
Canonical_SMILES	OC[C@]1(O)CO[C@@H]([C@H]1O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C27H30O14/c1-36-13-4-2-12(3-5-13)17-8-16(30)20-15(29)6-14(7-18(20)40-17)39-25-23(33)22(32)21(31)19(41-25)9-37-26-24(34)27(35,10-28)11-38-26/h2-8,19,21-26,28-29,31-35H,9-11H2,1H3
InChI_3D	1S/C27H30O14/c1-36-13-4-2-12(3-5-13)17-8-16(30)20-15(29)6-14(7-18(20)40-17)39-25-23(33)22(32)21(31)19(41-25)9-37-26-24(34)27(35,10-28)11-38-26/h2-8,19,21-26,28-29,31-35H,9-11H2,1H3/t19-,21-,22+,23+,24-,25-,26+,27+/m1/s1
AuxInfo	1/0/N:25,1,2,3,4,6,5,13,26,27,16,7,10,11,12,15,14,9,21,8,18,17,19,20,22,23,24,38,32,28,34,33,35,36,37,40,41,30,39,29,31/E:(2,3)(4,5)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;s17;s17;;s18;s19;s20;s16s20;;s21;s24;d15;s9s14;s16s23;s21s22;s12;s17;s18;s19;s20;s24;s27;s11s22;s10s25;s23s26;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.464,7.5296,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-.6732,5.9212,0;-3.0688,2.1065,0;-1.732,1.0005,0;-1.5758,6.3516,0;.0142,6.6496,0;7.82,2.4985,0;-2.4882,3.7574,0;1.4553,7.6424,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.4513,7.3442,0;-2.0768,1.9447,0;.8675,-1.4978,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;.7172,4.8585,0;.6651,5.8904,0;2.2788,8.2097,0;-.8675,1.5031,0;6.9552,3.0005,0;-2.1564,4.7007,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-.6068,8.0088,0;-.0022,7.7214,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-.934,5.4946,0;-3.504,2.3526,0;-1.4088,.6191,0;-2.0624,6.4663,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-2.9599,3.9233,0;-2.0165,3.5915,0;1.1716,8.0541,0;1.739,7.2307,0;1.3004,-1.748,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;.6528,4.3626,0;1.1566,5.9825,0;2.239,8.7082,0;
Duplicates	ChEBI191504_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191504_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191504_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191504_s0.sdf