CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191439_s0 (105247)

Formula C₂₇H₃₂O₁₅

MW 596.54

InChIKey JIBJMBHKGBDCPN-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 -577.7582

PM7_Total_Energy_ev -8176.5772

PM7_Electronic_Energy_ev -84715.16886

PM7_Dipole_Debye 4.60576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.561

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 488.99

PM7_COSMO_Volue_cubic_ang 659.02

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 8.561

PM7_Energy_Gap_ev 7.541

PM7_Global_Hardness_ev 3.7705

PM7_Global_Softness_ev 0.2652168147460549

PM7_Chemical_Potential_ev -4.7905

PM7_Electronigativity_ev 4.7905

PM7_Back_Donation_Energy_ev -0.942625

PM7_Electrophilicity_ev 3.043215787030898

OPENEYE_Name 5-hydroxy-8-methoxy-2-methyl-6-[(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[g]chromen-4-one

SMILES c1c2cc(cc(c2c(c3c1oc(cc3=O)C)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC

Canonical_SMILES OC[C@@H]1O[C@H](OC[C@H]2O[C@@H](Oc3cc(OC)cc4c3c(O)c3c(c4)oc(cc3=O)C)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O

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

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

AuxInfo 1/0/N:24,25,11,2,1,3,26,27,13,4,8,12,7,9,20,21,5,6,17,16,10,15,14,19,18,23,22,39,28,36,35,32,34,33,38,37,41,42,29,40,31,30/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;;s6s11;d11;;;s14;s15;s14;s15;s17;s16;s18;s19;s13;;s20;s21;d12;s7s13;s21s22;s20s23;s10;s14;s15;s16;s17;s18;s19;s26;s9s22;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:-2.6116,-1.5073,0;-.8732,-1.5097,0;;-1.7416,-1.0087,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-3.4783,-1.0084,0;.0004,-1.0081,0;-.8739,.5065,0;-2.6142,.5039,0;-5.2154,-.0028,0;-4.3475,.505,0;-5.2154,-1.0084,0;1.3212,3.1203,0;-.5797,9.1784,0;.6823,3.8897,0;-1.5664,9.0156,0;.9798,2.1804,0;.0591,8.409,0;-1.9178,8.0739,0;-.308,3.7173,0;-.0105,2.008,0;-.2923,7.4673,0;-6.0807,-1.5096,0;1.7325,-1.0098,0;-3.0588,6.7469,0;-.3007,5.4673,0;-4.3475,1.505,0;-4.3475,-1.5062,0;-.6594,2.7756,0;-1.2826,7.2949,0;-2.6169,1.5039,0;2.8357,2.2434,0;.942,10.0426,0;2.2015,4.7584,0;-1.5488,10.7655,0;.9786,1.1804,0;1.5684,7.5232,0;-3.7107,5.9887,0;-.8756,1.5065,0;.8659,-1.509,0;-.2965,6.4673,0;-2.6121,-2.0073,0;-.8737,-2.0097,0;.4332,.2497,0;-5.6491,.2459,0;1.6438,3.5023,0;-.7464,9.6498,0;.5128,4.3601,0;-2.058,9.1069,0;1.4722,2.0934,0;.3829,8.7901,0;-2.3483,8.3282,0;-.7998,3.8071,0;.1604,1.5381,0;.1995,7.3774,0;-5.8301,-1.9423,0;-6.3313,-1.077,0;-6.5134,-1.7602,0;1.982,-1.4431,0;1.4829,-.5766,0;2.1657,-.7603,0;-3.4379,7.0729,0;-2.6797,6.4209,0;.1993,5.4652,0;-.8007,5.4694,0;-3.0506,1.7527,0;3.269,2.4929,0;.9456,10.5426,0;2.2036,5.2584,0;-1.9793,11.0199,0;1.4113,.9298,0;2.0032,7.7701,0;-4.2021,6.0814,0;

Duplicates ChEBI191439_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191439_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191439_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191439_s0.sdf

Formula	C₂₇H₃₂O₁₅
MW	596.54
InChIKey	JIBJMBHKGBDCPN-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	-577.7582
PM7_Total_Energy_ev	-8176.5772
PM7_Electronic_Energy_ev	-84715.16886
PM7_Dipole_Debye	4.60576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.561
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	488.99
PM7_COSMO_Volue_cubic_ang	659.02
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	8.561
PM7_Energy_Gap_ev	7.541
PM7_Global_Hardness_ev	3.7705
PM7_Global_Softness_ev	0.2652168147460549
PM7_Chemical_Potential_ev	-4.7905
PM7_Electronigativity_ev	4.7905
PM7_Back_Donation_Energy_ev	-0.942625
PM7_Electrophilicity_ev	3.043215787030898
OPENEYE_Name	5-hydroxy-8-methoxy-2-methyl-6-[(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[g]chromen-4-one
SMILES	c1c2cc(cc(c2c(c3c1oc(cc3=O)C)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC
Canonical_SMILES	OC[C@@H]1O[C@H](OC[C@H]2O[C@@H](Oc3cc(OC)cc4c3c(O)c3c(c4)oc(cc3=O)C)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C27H32O15/c1-9-3-12(29)18-13(39-9)5-10-4-11(37-2)6-14(17(10)21(18)32)40-27-25(36)23(34)20(31)16(42-27)8-38-26-24(35)22(33)19(30)15(7-28)41-26/h3-6,15-16,19-20,22-28,30-36H,7-8H2,1-2H3
InChI_3D	1S/C27H32O15/c1-9-3-12(29)18-13(39-9)5-10-4-11(37-2)6-14(17(10)21(18)32)40-27-25(36)23(34)20(31)16(42-27)8-38-26-24(35)22(33)19(30)15(7-28)41-26/h3-6,15-16,19-20,22-28,30-36H,7-8H2,1-2H3/t15-,16+,19-,20+,22-,23-,24-,25-,26-,27+/m0/s1
AuxInfo	1/0/N:24,25,11,2,1,3,26,27,13,4,8,12,7,9,20,21,5,6,17,16,10,15,14,19,18,23,22,39,28,36,35,32,34,33,38,37,41,42,29,40,31,30/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;;s6s11;d11;;;s14;s15;s14;s15;s17;s16;s18;s19;s13;;s20;s21;d12;s7s13;s21s22;s20s23;s10;s14;s15;s16;s17;s18;s19;s26;s9s22;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:-2.6116,-1.5073,0;-.8732,-1.5097,0;;-1.7416,-1.0087,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-3.4783,-1.0084,0;.0004,-1.0081,0;-.8739,.5065,0;-2.6142,.5039,0;-5.2154,-.0028,0;-4.3475,.505,0;-5.2154,-1.0084,0;1.3212,3.1203,0;-.5797,9.1784,0;.6823,3.8897,0;-1.5664,9.0156,0;.9798,2.1804,0;.0591,8.409,0;-1.9178,8.0739,0;-.308,3.7173,0;-.0105,2.008,0;-.2923,7.4673,0;-6.0807,-1.5096,0;1.7325,-1.0098,0;-3.0588,6.7469,0;-.3007,5.4673,0;-4.3475,1.505,0;-4.3475,-1.5062,0;-.6594,2.7756,0;-1.2826,7.2949,0;-2.6169,1.5039,0;2.8357,2.2434,0;.942,10.0426,0;2.2015,4.7584,0;-1.5488,10.7655,0;.9786,1.1804,0;1.5684,7.5232,0;-3.7107,5.9887,0;-.8756,1.5065,0;.8659,-1.509,0;-.2965,6.4673,0;-2.6121,-2.0073,0;-.8737,-2.0097,0;.4332,.2497,0;-5.6491,.2459,0;1.6438,3.5023,0;-.7464,9.6498,0;.5128,4.3601,0;-2.058,9.1069,0;1.4722,2.0934,0;.3829,8.7901,0;-2.3483,8.3282,0;-.7998,3.8071,0;.1604,1.5381,0;.1995,7.3774,0;-5.8301,-1.9423,0;-6.3313,-1.077,0;-6.5134,-1.7602,0;1.982,-1.4431,0;1.4829,-.5766,0;2.1657,-.7603,0;-3.4379,7.0729,0;-2.6797,6.4209,0;.1993,5.4652,0;-.8007,5.4694,0;-3.0506,1.7527,0;3.269,2.4929,0;.9456,10.5426,0;2.2036,5.2584,0;-1.9793,11.0199,0;1.4113,.9298,0;2.0032,7.7701,0;-4.2021,6.0814,0;
Duplicates	ChEBI191439_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191439_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191439_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191439_s0.sdf