CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191420_s0 (105235)

Formula C₂₇H₃₂O₁₅

MW 596.54

InChIKey CREWSFDYWMXJQL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 15

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -2.08

logP -2.0283

PSA 238.2

MR 140

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -575.08671

PM7_Total_Energy_ev -8176.44241

PM7_Electronic_Energy_ev -86896.2871

PM7_Dipole_Debye 7.42875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -1.168

PM7_COSMO_Area_square_ang 466.01

PM7_COSMO_Volue_cubic_ang 652.13

PM7_Electron_Affinity_ev 1.168

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 7.502

PM7_Global_Hardness_ev 3.751

PM7_Global_Softness_ev 0.26659557451346305

PM7_Chemical_Potential_ev -4.919

PM7_Electronigativity_ev 4.919

PM7_Back_Donation_Energy_ev -0.93775

PM7_Electrophilicity_ev 3.2253480405225274

OPENEYE_Name 5-hydroxy-8-methoxy-2-methyl-10-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-benzo[h]chromen-4-one

SMILES c1c2cc(c3c(c2c(cc1OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)oc(cc3=O)C)O

Canonical_SMILES COc1cc(O[C@@H]2O[C@H](CO[C@H]3O[C@@H](CO)[C@@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@@H]2O)O)O)c2c(c1)cc(c1c2oc(C)cc1=O)O

InChI 1/C27H32O15/c1-9-3-12(29)18-13(30)5-10-4-11(37-2)6-14(17(10)25(18)39-9)40-27-24(36)22(34)20(32)16(42-27)8-38-26-23(35)21(33)19(31)15(7-28)41-26/h3-6,15-16,19-24,26-28,30-36H,7-8H2,1-2H3

InChI_3D 1S/C27H32O15/c1-9-3-12(29)18-13(30)5-10-4-11(37-2)6-14(17(10)25(18)39-9)40-27-24(36)22(34)20(32)16(42-27)8-38-26-23(35)21(33)19(31)15(7-28)41-26/h3-6,15-16,19-24,26-28,30-36H,7-8H2,1-2H3/t15-,16+,19-,20+,21-,22-,23-,24-,26-,27+/m0/s1

AuxInfo 1/0/N:24,25,11,1,2,3,26,27,13,4,8,12,9,10,20,21,5,6,17,16,15,14,19,18,7,23,22,39,28,32,36,35,34,33,38,37,41,42,29,40,31,30/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s5d6;s1d3;d2s6;s3d5;;s6s11;d11;;;s14;s15;s14;s15;s17;s16;s18;s19;s13;;s20;s21;d12;s7s13;s21s22;s20s23;s9;s14;s15;s16;s17;s18;s19;s26;s10s22;s8s25;s23s27;s1;s2;s3;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;/rC:-.5031,.8809,0;-2.0126,1.7601,0;-.5086,-.8754,0;-1.5126,.8788,0;-2.0212,.0035,0;-3.5316,.888,0;-3.0336,.0142,0;;-3.0211,1.761,0;-1.5202,-.8698,0;-5.0414,.0275,0;-4.5316,.8935,0;-4.5433,-.8462,0;-.9342,-4.2324,0;-5.6199,-8.5171,0;-1.873,-4.577,0;-6.3914,-7.8809,0;-.7575,-3.2481,0;-4.6811,-8.1725,0;-6.2225,-6.89,0;-2.6429,-3.9307,0;-1.5274,-2.6018,0;-4.5122,-7.1816,0;-5.049,-1.7089,0;1.4968,-.8716,0;-6.543,-5.1696,0;-3.5152,-5.4478,0;-5.0255,1.763,0;-3.5356,-.8539,0;-2.474,-2.9398,0;-5.282,-6.5353,0;-3.5183,2.6286,0;.8158,-4.2345,0;-4.7377,-10.0285,0;-.9954,-6.091,0;-7.2548,-9.4031,0;-.2565,-2.3827,0;-2.9311,-8.1642,0;-6.7261,-4.1865,0;-2.0238,-1.7337,0;1,-.0037,0;-4.0137,-6.3147,0;-.2525,1.3136,0;-1.7608,2.1921,0;-.2604,-1.3094,0;-5.5414,.031,0;-.847,-4.7248,0;-6.0007,-8.8411,0;-2.2558,-4.8987,0;-6.8624,-7.7131,0;-.288,-3.4201,0;-4.5924,-8.6646,0;-6.7225,-6.8939,0;-3.1134,-3.7614,0;-1.1437,-2.2813,0;-4.0417,-7.3508,0;-4.6176,-1.9618,0;-5.4803,-1.4561,0;-5.3018,-2.1403,0;1.0628,-1.12,0;1.7452,-1.3055,0;1.9307,-.6232,0;-7.0345,-5.2612,0;-6.0514,-5.0781,0;-3.0818,-5.697,0;-3.9487,-5.1985,0;-4.0183,2.6302,0;1.0653,-4.6678,0;-4.9857,-10.4627,0;-1.2446,-6.5245,0;-7.7548,-9.4069,0;.2435,-2.3833,0;-2.6791,-8.596,0;-7.1976,-4.02,0;

Duplicates ChEBI191420_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191420_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191420_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191420_s0.sdf

Formula	C₂₇H₃₂O₁₅
MW	596.54
InChIKey	CREWSFDYWMXJQL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	15
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-2.08
logP	-2.0283
PSA	238.2
MR	140
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-575.08671
PM7_Total_Energy_ev	-8176.44241
PM7_Electronic_Energy_ev	-86896.2871
PM7_Dipole_Debye	7.42875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-1.168
PM7_COSMO_Area_square_ang	466.01
PM7_COSMO_Volue_cubic_ang	652.13
PM7_Electron_Affinity_ev	1.168
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	7.502
PM7_Global_Hardness_ev	3.751
PM7_Global_Softness_ev	0.26659557451346305
PM7_Chemical_Potential_ev	-4.919
PM7_Electronigativity_ev	4.919
PM7_Back_Donation_Energy_ev	-0.93775
PM7_Electrophilicity_ev	3.2253480405225274
OPENEYE_Name	5-hydroxy-8-methoxy-2-methyl-10-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-benzo[h]chromen-4-one
SMILES	c1c2cc(c3c(c2c(cc1OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)oc(cc3=O)C)O
Canonical_SMILES	COc1cc(O[C@@H]2O[C@H](CO[C@H]3O[C@@H](CO)[C@@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@@H]2O)O)O)c2c(c1)cc(c1c2oc(C)cc1=O)O
InChI	1/C27H32O15/c1-9-3-12(29)18-13(30)5-10-4-11(37-2)6-14(17(10)25(18)39-9)40-27-24(36)22(34)20(32)16(42-27)8-38-26-23(35)21(33)19(31)15(7-28)41-26/h3-6,15-16,19-24,26-28,30-36H,7-8H2,1-2H3
InChI_3D	1S/C27H32O15/c1-9-3-12(29)18-13(30)5-10-4-11(37-2)6-14(17(10)25(18)39-9)40-27-24(36)22(34)20(32)16(42-27)8-38-26-23(35)21(33)19(31)15(7-28)41-26/h3-6,15-16,19-24,26-28,30-36H,7-8H2,1-2H3/t15-,16+,19-,20+,21-,22-,23-,24-,26-,27+/m0/s1
AuxInfo	1/0/N:24,25,11,1,2,3,26,27,13,4,8,12,9,10,20,21,5,6,17,16,15,14,19,18,7,23,22,39,28,32,36,35,34,33,38,37,41,42,29,40,31,30/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s5d6;s1d3;d2s6;s3d5;;s6s11;d11;;;s14;s15;s14;s15;s17;s16;s18;s19;s13;;s20;s21;d12;s7s13;s21s22;s20s23;s9;s14;s15;s16;s17;s18;s19;s26;s10s22;s8s25;s23s27;s1;s2;s3;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;/rC:-.5031,.8809,0;-2.0126,1.7601,0;-.5086,-.8754,0;-1.5126,.8788,0;-2.0212,.0035,0;-3.5316,.888,0;-3.0336,.0142,0;;-3.0211,1.761,0;-1.5202,-.8698,0;-5.0414,.0275,0;-4.5316,.8935,0;-4.5433,-.8462,0;-.9342,-4.2324,0;-5.6199,-8.5171,0;-1.873,-4.577,0;-6.3914,-7.8809,0;-.7575,-3.2481,0;-4.6811,-8.1725,0;-6.2225,-6.89,0;-2.6429,-3.9307,0;-1.5274,-2.6018,0;-4.5122,-7.1816,0;-5.049,-1.7089,0;1.4968,-.8716,0;-6.543,-5.1696,0;-3.5152,-5.4478,0;-5.0255,1.763,0;-3.5356,-.8539,0;-2.474,-2.9398,0;-5.282,-6.5353,0;-3.5183,2.6286,0;.8158,-4.2345,0;-4.7377,-10.0285,0;-.9954,-6.091,0;-7.2548,-9.4031,0;-.2565,-2.3827,0;-2.9311,-8.1642,0;-6.7261,-4.1865,0;-2.0238,-1.7337,0;1,-.0037,0;-4.0137,-6.3147,0;-.2525,1.3136,0;-1.7608,2.1921,0;-.2604,-1.3094,0;-5.5414,.031,0;-.847,-4.7248,0;-6.0007,-8.8411,0;-2.2558,-4.8987,0;-6.8624,-7.7131,0;-.288,-3.4201,0;-4.5924,-8.6646,0;-6.7225,-6.8939,0;-3.1134,-3.7614,0;-1.1437,-2.2813,0;-4.0417,-7.3508,0;-4.6176,-1.9618,0;-5.4803,-1.4561,0;-5.3018,-2.1403,0;1.0628,-1.12,0;1.7452,-1.3055,0;1.9307,-.6232,0;-7.0345,-5.2612,0;-6.0514,-5.0781,0;-3.0818,-5.697,0;-3.9487,-5.1985,0;-4.0183,2.6302,0;1.0653,-4.6678,0;-4.9857,-10.4627,0;-1.2446,-6.5245,0;-7.7548,-9.4069,0;.2435,-2.3833,0;-2.6791,-8.596,0;-7.1976,-4.02,0;
Duplicates	ChEBI191420_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191420_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191420_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191420_s0.sdf