CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184749_s0 (99450)

Formula C₂₇H₂₈O₁₅

MW 592.51

InChIKey AXRAEYOLEYOCPU-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 15

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -2.02

logP -2.0485

PSA 257.04

MR 137.317

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -560.75582

PM7_Total_Energy_ev -8122.60273

PM7_Electronic_Energy_ev -79794.60155

PM7_Dipole_Debye 9.84001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.357

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 501.91

PM7_COSMO_Volue_cubic_ang 615.53

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 9.357

PM7_Energy_Gap_ev 8.27

PM7_Global_Hardness_ev 4.135

PM7_Global_Softness_ev 0.2418379685610641

PM7_Chemical_Potential_ev -5.222

PM7_Electronigativity_ev 5.222

PM7_Back_Donation_Energy_ev -1.03375

PM7_Electrophilicity_ev 3.297374123337364

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-phenyl-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccccc1

InChI 1/C27H28O15/c28-8-14-17(30)19(32)21(34)24(40-14)16-13(41-27-23(36)20(33)22(35)25(42-27)26(37)38)7-12-15(18(16)31)10(29)6-11(39-12)9-4-2-1-3-5-9/h1-7,14,17,19-25,27-28,30-36H,8H2,(H,37,38)/f/h37H

InChI_3D 1S/C27H28O15/c28-8-14-17(30)19(32)21(34)24(40-14)16-13(41-27-23(36)20(33)22(35)25(42-27)26(37)38)7-12-15(18(16)31)10(29)6-11(39-12)9-4-2-1-3-5-9/h1-7,14,17,19-25,27-28,30-36H,8H2,(H,37,38)/t14-,17-,19-,20+,21+,22-,23+,24-,25-,27+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,13,6,27,7,15,14,10,11,25,8,9,23,12,21,22,19,20,24,17,18,16,26,41,28,39,33,37,38,35,36,40,29,34,30,31,42,32/E:(2,3)(4,5)(37,38)/F:1,2,3,4,5,13,6,27,7,15,14,10,11,25,8,9,23,12,21,22,19,20,24,17,18,16,26,41,28,39,33,37,38,35,36,40,34,29,30,31,42,32/E:(2,3)(4,5)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;s7d13;s8s13;;s9;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d15;d16;s10s14;s17s25;s18s26;s12;s16;s19;s20;s21;s22;s23;s24;s27;s11s26;s1;s2;s3;s4;s5;s6;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.2612,4.7462,0;-1.5143,-.8772,0;.7535,3.8578,0;-1.8576,.0676,0;.4031,4.8,0;-2.8428,.2389,0;-.5834,4.9639,0;-3.4883,-.525,0;-1.2231,4.1953,0;-3.145,-1.4697,0;-.8728,3.2531,0;-3.1528,-3.2197,0;2.5998,-1.5032,0;3.1316,4.254,0;2.6052,1.5109,0;-2.1562,-1.6506,0;.1173,3.0796,0;.8675,-1.4978,0;2.2523,5.7462,0;-1.8601,1.8176,0;.3876,6.5499,0;-4.3571,1.1161,0;-2.1041,5.8299,0;-5.0051,-1.3977,0;-2.7334,3.3112,0;-3.1572,-4.2197,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;3.9084,-.2548,0;-1.1916,-1.2591,0;1.079,3.4783,0;-1.3652,.1546,0;.8948,4.8907,0;-2.672,.7088,0;-.4161,5.4351,0;-3.8087,-.1412,0;-1.5464,4.5767,0;-3.6376,-1.5553,0;-1.3647,3.1638,0;-2.6528,-3.222,0;-3.6527,-3.2175,0;1.3004,-1.748,0;2.683,6,0;-2.2934,2.067,0;.8184,6.8037,0;-4.3563,1.6161,0;-2.1071,6.3299,0;-5.4377,-1.1471,0;-3.1679,3.5587,0;-2.7253,-4.4716,0;

Duplicates ChEBI184749_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184749_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184749_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184749_s0.sdf

Formula	C₂₇H₂₈O₁₅
MW	592.51
InChIKey	AXRAEYOLEYOCPU-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	15
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-2.02
logP	-2.0485
PSA	257.04
MR	137.317
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-560.75582
PM7_Total_Energy_ev	-8122.60273
PM7_Electronic_Energy_ev	-79794.60155
PM7_Dipole_Debye	9.84001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.357
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	501.91
PM7_COSMO_Volue_cubic_ang	615.53
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	9.357
PM7_Energy_Gap_ev	8.27
PM7_Global_Hardness_ev	4.135
PM7_Global_Softness_ev	0.2418379685610641
PM7_Chemical_Potential_ev	-5.222
PM7_Electronigativity_ev	5.222
PM7_Back_Donation_Energy_ev	-1.03375
PM7_Electrophilicity_ev	3.297374123337364
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-phenyl-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccccc1
InChI	1/C27H28O15/c28-8-14-17(30)19(32)21(34)24(40-14)16-13(41-27-23(36)20(33)22(35)25(42-27)26(37)38)7-12-15(18(16)31)10(29)6-11(39-12)9-4-2-1-3-5-9/h1-7,14,17,19-25,27-28,30-36H,8H2,(H,37,38)/f/h37H
InChI_3D	1S/C27H28O15/c28-8-14-17(30)19(32)21(34)24(40-14)16-13(41-27-23(36)20(33)22(35)25(42-27)26(37)38)7-12-15(18(16)31)10(29)6-11(39-12)9-4-2-1-3-5-9/h1-7,14,17,19-25,27-28,30-36H,8H2,(H,37,38)/t14-,17-,19-,20+,21+,22-,23+,24-,25-,27+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,13,6,27,7,15,14,10,11,25,8,9,23,12,21,22,19,20,24,17,18,16,26,41,28,39,33,37,38,35,36,40,29,34,30,31,42,32/E:(2,3)(4,5)(37,38)/F:1,2,3,4,5,13,6,27,7,15,14,10,11,25,8,9,23,12,21,22,19,20,24,17,18,16,26,41,28,39,33,37,38,35,36,40,34,29,30,31,42,32/E:(2,3)(4,5)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;s7d13;s8s13;;s9;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d15;d16;s10s14;s17s25;s18s26;s12;s16;s19;s20;s21;s22;s23;s24;s27;s11s26;s1;s2;s3;s4;s5;s6;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.2612,4.7462,0;-1.5143,-.8772,0;.7535,3.8578,0;-1.8576,.0676,0;.4031,4.8,0;-2.8428,.2389,0;-.5834,4.9639,0;-3.4883,-.525,0;-1.2231,4.1953,0;-3.145,-1.4697,0;-.8728,3.2531,0;-3.1528,-3.2197,0;2.5998,-1.5032,0;3.1316,4.254,0;2.6052,1.5109,0;-2.1562,-1.6506,0;.1173,3.0796,0;.8675,-1.4978,0;2.2523,5.7462,0;-1.8601,1.8176,0;.3876,6.5499,0;-4.3571,1.1161,0;-2.1041,5.8299,0;-5.0051,-1.3977,0;-2.7334,3.3112,0;-3.1572,-4.2197,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;3.9084,-.2548,0;-1.1916,-1.2591,0;1.079,3.4783,0;-1.3652,.1546,0;.8948,4.8907,0;-2.672,.7088,0;-.4161,5.4351,0;-3.8087,-.1412,0;-1.5464,4.5767,0;-3.6376,-1.5553,0;-1.3647,3.1638,0;-2.6528,-3.222,0;-3.6527,-3.2175,0;1.3004,-1.748,0;2.683,6,0;-2.2934,2.067,0;.8184,6.8037,0;-4.3563,1.6161,0;-2.1071,6.3299,0;-5.4377,-1.1471,0;-3.1679,3.5587,0;-2.7253,-4.4716,0;
Duplicates	ChEBI184749_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184749_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184749_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184749_s0.sdf