CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192882_s0 (106386)

Formula C₂₇H₃₀O₁₅

MW 594.52

InChIKey ZMXRYFUILUMXHH-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 15

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 15

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -2.71

logP -1.4364

PSA 249.2

MR 139.515

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -573.32946

PM7_Total_Energy_ev -8149.69518

PM7_Electronic_Energy_ev -85543.67665

PM7_Dipole_Debye 6.28767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 464.96

PM7_COSMO_Volue_cubic_ang 645.33

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 8.072

PM7_Global_Hardness_ev 4.036

PM7_Global_Softness_ev 0.24777006937561943

PM7_Chemical_Potential_ev -5.066

PM7_Electronigativity_ev 5.066

PM7_Back_Donation_Energy_ev -1.009

PM7_Electrophilicity_ev 3.1794296333002974

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)c(c(cc3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)O)O)OC)O

Canonical_SMILES OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)OC)O)O

InChI 1/C27H30O15/c1-38-16-4-9(2-3-10(16)29)15-6-13(32)18-11(30)5-12(31)19(24(18)40-15)25-26(22(36)21(35)17(7-28)41-25)42-27-23(37)20(34)14(33)8-39-27/h2-6,14,17,20-23,25-31,33-37H,7-8H2,1H3

InChI_3D 1S/C27H30O15/c1-38-16-4-9(2-3-10(16)29)15-6-13(32)18-11(30)5-12(31)19(24(18)40-15)25-26(22(36)21(35)17(7-28)41-25)42-27-23(37)20(34)14(33)8-39-27/h2-6,14,17,20-23,25-31,33-37H,7-8H2,1H3/t14-,17+,20-,21+,22+,23-,25+,26-,27+/m0/s1

AuxInfo 1/0/N:26,1,2,3,4,13,27,16,5,9,11,12,15,18,14,10,24,6,7,20,22,21,23,8,17,19,25,40,32,33,34,28,35,36,38,37,39,41,30,29,31,42/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;;s5d13;s6s13;;s7;s16;s17;s18;s19;s21;s20;s22;s23;;s24;d15;s8s14;s16s25;s17s24;s9;s11;s12;s18;s20;s21;s22;s23;s27;s10s26;s19s25;s1;s2;s3;s4;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-3.8371,2.8205,0;.8674,3.2638,0;-4.4799,2.0477,0;-.1221,3.087,0;-4.1311,1.1105,0;-.7645,3.8534,0;-.4274,4.7949,0;-3.146,.9382,0;.5621,4.9717,0;-2.5032,1.711,0;7.8206,1.4931,0;2.0722,5.8562,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.8455,2.6561,0;1.2145,4.2071,0;6.9485,3.0016,0;.8675,-1.4978,0;-.8675,1.5031,0;-5.9899,1.1633,0;-4.1252,-.6395,0;-2.2829,4.7234,0;-.4331,6.5449,0;-1.6275,.0683,0;2.9351,6.3616,0;6.9541,.9939,0;-1.6373,2.2114,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;3.9084,-.2548,0;-4.2716,3.0678,0;-3.6699,3.2918,0;1.3596,3.1762,0;-4.8033,2.429,0;.0495,2.6173,0;-4.623,1.0211,0;-1.0854,3.4699,0;-.9201,4.8796,0;-3.3159,.468,0;.3891,5.4408,0;-2.1809,1.3288,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;2.3249,5.4248,0;1.8195,6.2876,0;6.9475,3.5016,0;1.3004,-1.748,0;-.869,2.0031,0;-6.4245,1.4105,0;-4.5574,-.8909,0;-2.7151,4.472,0;-.867,6.7935,0;-1.6258,-.4317,0;3.3696,6.1143,0;

Duplicates ChEBI192882_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192882_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192882_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192882_s0.sdf

Formula	C₂₇H₃₀O₁₅
MW	594.52
InChIKey	ZMXRYFUILUMXHH-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	15
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	15
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-2.71
logP	-1.4364
PSA	249.2
MR	139.515
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-573.32946
PM7_Total_Energy_ev	-8149.69518
PM7_Electronic_Energy_ev	-85543.67665
PM7_Dipole_Debye	6.28767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	464.96
PM7_COSMO_Volue_cubic_ang	645.33
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	8.072
PM7_Global_Hardness_ev	4.036
PM7_Global_Softness_ev	0.24777006937561943
PM7_Chemical_Potential_ev	-5.066
PM7_Electronigativity_ev	5.066
PM7_Back_Donation_Energy_ev	-1.009
PM7_Electrophilicity_ev	3.1794296333002974
OPENEYE_Name	8-[(2~{R},3~{S},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c(c(cc3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)O)O)OC)O
Canonical_SMILES	OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)OC)O)O
InChI	1/C27H30O15/c1-38-16-4-9(2-3-10(16)29)15-6-13(32)18-11(30)5-12(31)19(24(18)40-15)25-26(22(36)21(35)17(7-28)41-25)42-27-23(37)20(34)14(33)8-39-27/h2-6,14,17,20-23,25-31,33-37H,7-8H2,1H3
InChI_3D	1S/C27H30O15/c1-38-16-4-9(2-3-10(16)29)15-6-13(32)18-11(30)5-12(31)19(24(18)40-15)25-26(22(36)21(35)17(7-28)41-25)42-27-23(37)20(34)14(33)8-39-27/h2-6,14,17,20-23,25-31,33-37H,7-8H2,1H3/t14-,17+,20-,21+,22+,23-,25+,26-,27+/m0/s1
AuxInfo	1/0/N:26,1,2,3,4,13,27,16,5,9,11,12,15,18,14,10,24,6,7,20,22,21,23,8,17,19,25,40,32,33,34,28,35,36,38,37,39,41,30,29,31,42/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;;s5d13;s6s13;;s7;s16;s17;s18;s19;s21;s20;s22;s23;;s24;d15;s8s14;s16s25;s17s24;s9;s11;s12;s18;s20;s21;s22;s23;s27;s10s26;s19s25;s1;s2;s3;s4;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-3.8371,2.8205,0;.8674,3.2638,0;-4.4799,2.0477,0;-.1221,3.087,0;-4.1311,1.1105,0;-.7645,3.8534,0;-.4274,4.7949,0;-3.146,.9382,0;.5621,4.9717,0;-2.5032,1.711,0;7.8206,1.4931,0;2.0722,5.8562,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.8455,2.6561,0;1.2145,4.2071,0;6.9485,3.0016,0;.8675,-1.4978,0;-.8675,1.5031,0;-5.9899,1.1633,0;-4.1252,-.6395,0;-2.2829,4.7234,0;-.4331,6.5449,0;-1.6275,.0683,0;2.9351,6.3616,0;6.9541,.9939,0;-1.6373,2.2114,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;3.9084,-.2548,0;-4.2716,3.0678,0;-3.6699,3.2918,0;1.3596,3.1762,0;-4.8033,2.429,0;.0495,2.6173,0;-4.623,1.0211,0;-1.0854,3.4699,0;-.9201,4.8796,0;-3.3159,.468,0;.3891,5.4408,0;-2.1809,1.3288,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;2.3249,5.4248,0;1.8195,6.2876,0;6.9475,3.5016,0;1.3004,-1.748,0;-.869,2.0031,0;-6.4245,1.4105,0;-4.5574,-.8909,0;-2.7151,4.472,0;-.867,6.7935,0;-1.6258,-.4317,0;3.3696,6.1143,0;
Duplicates	ChEBI192882_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192882_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192882_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192882_s0.sdf