CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16631 (5783)

Formula C₂₇H₃₀O₁₅

MW 594.52

InChIKey FYTOTHFWELWOCG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 15

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -3.08

logP -2.0841

PSA 260.2

MR 138.992

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -576.96546

PM7_Total_Energy_ev -8149.97528

PM7_Electronic_Energy_ev -82254.83808

PM7_Dipole_Debye 3.94748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.456

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 507.88

PM7_COSMO_Volue_cubic_ang 642.44

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 9.456

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -5.2335

PM7_Electronigativity_ev 5.2335

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 3.2432826820603906

OPENEYE_Name 8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O

InChI 1/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2

InChI_3D 1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,13,26,27,6,10,11,12,15,14,23,24,7,8,21,20,19,18,22,9,16,17,25,40,41,32,33,34,28,38,37,36,35,39,29,30,31,42/E:(1,2)(3,4)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;;s6d13;s7s13;s8;s16;s17;;s18;s19;s19;s20;s21;s22;s23;s24;d15;s9s14;s16s23;s24s25;s10;s11;s12;s18;s19;s20;s21;s22;s26;s27;s17s25;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8674,3.2638,0;-.1221,3.087,0;-.7645,3.8534,0;-4.1311,1.1105,0;-.4274,4.7949,0;-4.4799,2.0477,0;-3.146,.9382,0;.5621,4.9717,0;-3.8371,2.8205,0;-2.5032,1.711,0;2.0722,5.8562,0;-5.3581,3.686,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.2145,4.2071,0;-2.8455,2.6561,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.2829,4.7234,0;-4.1252,-.6395,0;-.4331,6.5449,0;-5.9899,1.1633,0;-1.6275,.0683,0;2.9351,6.3616,0;-6.2272,4.1805,0;-1.6373,2.2114,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;3.9084,-.2548,0;1.3596,3.1762,0;.0495,2.6173,0;-1.0854,3.4699,0;-4.623,1.0211,0;-.9201,4.8796,0;-4.8033,2.429,0;-3.3159,.468,0;.3891,5.4408,0;-3.6699,3.2918,0;-2.1809,1.3288,0;2.3249,5.4248,0;1.8195,6.2876,0;-5.6054,3.2514,0;-5.1108,4.1206,0;6.9563,3.5005,0;1.3004,-1.748,0;-.869,2.0031,0;-2.7151,4.472,0;-4.5574,-.8909,0;-.867,6.7935,0;-6.4245,1.4105,0;-1.6258,-.4317,0;3.3696,6.1143,0;-6.6587,3.9278,0;

Duplicates ChEBI16631

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16631.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16631.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16631.sdf

Formula	C₂₇H₃₀O₁₅
MW	594.52
InChIKey	FYTOTHFWELWOCG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	15
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-3.08
logP	-2.0841
PSA	260.2
MR	138.992
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-576.96546
PM7_Total_Energy_ev	-8149.97528
PM7_Electronic_Energy_ev	-82254.83808
PM7_Dipole_Debye	3.94748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.456
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	507.88
PM7_COSMO_Volue_cubic_ang	642.44
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	9.456
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-5.2335
PM7_Electronigativity_ev	5.2335
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	3.2432826820603906
OPENEYE_Name	8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O
InChI	1/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2
InChI_3D	1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,13,26,27,6,10,11,12,15,14,23,24,7,8,21,20,19,18,22,9,16,17,25,40,41,32,33,34,28,38,37,36,35,39,29,30,31,42/E:(1,2)(3,4)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;;s6d13;s7s13;s8;s16;s17;;s18;s19;s19;s20;s21;s22;s23;s24;d15;s9s14;s16s23;s24s25;s10;s11;s12;s18;s19;s20;s21;s22;s26;s27;s17s25;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8674,3.2638,0;-.1221,3.087,0;-.7645,3.8534,0;-4.1311,1.1105,0;-.4274,4.7949,0;-4.4799,2.0477,0;-3.146,.9382,0;.5621,4.9717,0;-3.8371,2.8205,0;-2.5032,1.711,0;2.0722,5.8562,0;-5.3581,3.686,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.2145,4.2071,0;-2.8455,2.6561,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.2829,4.7234,0;-4.1252,-.6395,0;-.4331,6.5449,0;-5.9899,1.1633,0;-1.6275,.0683,0;2.9351,6.3616,0;-6.2272,4.1805,0;-1.6373,2.2114,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;3.9084,-.2548,0;1.3596,3.1762,0;.0495,2.6173,0;-1.0854,3.4699,0;-4.623,1.0211,0;-.9201,4.8796,0;-4.8033,2.429,0;-3.3159,.468,0;.3891,5.4408,0;-3.6699,3.2918,0;-2.1809,1.3288,0;2.3249,5.4248,0;1.8195,6.2876,0;-5.6054,3.2514,0;-5.1108,4.1206,0;6.9563,3.5005,0;1.3004,-1.748,0;-.869,2.0031,0;-2.7151,4.472,0;-4.5574,-.8909,0;-.867,6.7935,0;-6.4245,1.4105,0;-1.6258,-.4317,0;3.3696,6.1143,0;-6.6587,3.9278,0;
Duplicates	ChEBI16631
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16631.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16631.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16631.sdf