CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184784_s0 (99478)

Formula C₂₁H₃₄O₁₅

MW 526.49

InChIKey FQUORBSJLORVQE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 15

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -5.45

logP -5.64

PSA 248.45

MR 111.25

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -639.50602

PM7_Total_Energy_ev -7467.45261

PM7_Electronic_Energy_ev -72566.42098

PM7_Dipole_Debye 0.84988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.645

PM7_LUMO_Energy_ev 0.572

PM7_COSMO_Area_square_ang 442.12

PM7_COSMO_Volue_cubic_ang 571.43

PM7_Electron_Affinity_ev -0.572

PM7_Ionization_Energy_ev 9.645

PM7_Energy_Gap_ev 10.217

PM7_Global_Hardness_ev 5.1085

PM7_Global_Softness_ev 0.1957521777429774

PM7_Chemical_Potential_ev -4.5365

PM7_Electronigativity_ev 4.5365

PM7_Back_Donation_Energy_ev -1.277125

PM7_Electrophilicity_ev 2.014273490261329

OPENEYE_Name (1~{R},4~{a}~{R},5~{S},7~{S},7~{a}~{S})-7-methyl-1-[(2~{R},3~{S},4~{S},5~{R},6~{S})-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-1,5,6,7~{a}-tetrahydrocyclopenta[c]pyran-4~{a},5,7-triol

SMILES C1=COC(C2C1(C(CC2(C)O)O)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@H]3OC=C[C@]4([C@@H]3[C@@](C)(O)C[C@@H]4O)O)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C21H34O15/c1-20(30)4-9(23)21(31)2-3-32-19(16(20)21)36-18-15(29)13(27)11(25)8(35-18)6-33-17-14(28)12(26)10(24)7(5-22)34-17/h2-3,7-19,22-31H,4-6H2,1H3

InChI_3D 1S/C21H34O15/c1-20(30)4-9(23)21(31)2-3-32-19(16(20)21)36-18-15(29)13(27)11(25)8(35-18)6-33-17-14(28)12(26)10(24)7(5-22)34-17/h2-3,7-19,22-31H,4-6H2,1H3/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20-,21-/m0/s1

AuxInfo 1/0/N:19,1,2,3,20,21,12,13,5,9,8,7,6,11,10,4,16,15,14,18,17,34,25,29,28,27,26,31,30,33,32,22,36,24,23,35/rA:70cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;;s6;s7;s6;s7;s9;s8;s4;s10;s11;s1s4s5;s3s4;s18;s12;s13;s2s14;s13s15;s12s16;s5;s6;s7;s8;s9;s10;s11;s17;s18;s20;s14s15;s16s21;s1;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:.868,-.4979,0;;3.2858,.5022,0;1.736,1.0058,0;2.6938,-.3126,0;-1.297,4.5408,0;2.5428,9.5975,0;-.4354,5.0484,0;3.4161,9.1103,0;-1.294,3.5408,0;1.6812,9.0898,0;3.4279,8.1051,0;.4381,4.5509,0;.868,1.5137,0;-.4205,3.0433,0;1.693,8.0847,0;1.736,-.0013,0;2.6938,1.3168,0;3.5598,1.8168,0;4.0522,6.4703,0;1.0237,6.2,0;0,1.0058,0;.4499,3.5458,0;2.5664,7.5873,0;4.2093,-1.1877,0;-3.0189,4.2285,0;1.4035,10.9259,0;-1.5707,6.3801,0;3.992,10.7628,0;-1.8845,1.8934,0;-.0388,8.7673,0;2.545,.5864,0;1.9822,2.9156,0;4.4089,5.5361,0;.2237,2.2785,0;1.3584,7.1424,0;.8677,-.9979,0;-.4327,-.2506,0;3.6573,.8368,0;3.6574,.1676,0;1.3023,.7571,0;2.4904,-.7694,0;-1.4712,5.0095,0;2.8592,9.9846,0;-.1166,5.4336,0;3.9095,9.0297,0;-1.7868,3.6257,0;1.5056,9.558,0;3.9191,8.1987,0;.9313,4.4689,0;1.1901,1.8961,0;-.7404,2.659,0;1.1998,8.1667,0;3.3098,2.2498,0;3.8098,1.3838,0;3.9928,2.0668,0;4.5193,6.6487,0;3.5851,6.2919,0;.5526,6.3673,0;1.4949,6.0327,0;4.2093,-1.6877,0;-3.3422,4.6099,0;1.5694,11.3975,0;-1.4033,6.8513,0;4.4832,10.8564,0;-2.3764,1.8041,0;-.3644,9.1469,0;2.4928,1.0837,0;1.4849,2.9679,0;4.9026,5.457,0;

Duplicates ChEBI184784_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184784_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184784_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184784_s0.sdf

Formula	C₂₁H₃₄O₁₅
MW	526.49
InChIKey	FQUORBSJLORVQE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	15
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-5.45
logP	-5.64
PSA	248.45
MR	111.25
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-639.50602
PM7_Total_Energy_ev	-7467.45261
PM7_Electronic_Energy_ev	-72566.42098
PM7_Dipole_Debye	0.84988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.645
PM7_LUMO_Energy_ev	0.572
PM7_COSMO_Area_square_ang	442.12
PM7_COSMO_Volue_cubic_ang	571.43
PM7_Electron_Affinity_ev	-0.572
PM7_Ionization_Energy_ev	9.645
PM7_Energy_Gap_ev	10.217
PM7_Global_Hardness_ev	5.1085
PM7_Global_Softness_ev	0.1957521777429774
PM7_Chemical_Potential_ev	-4.5365
PM7_Electronigativity_ev	4.5365
PM7_Back_Donation_Energy_ev	-1.277125
PM7_Electrophilicity_ev	2.014273490261329
OPENEYE_Name	(1~{R},4~{a}~{R},5~{S},7~{S},7~{a}~{S})-7-methyl-1-[(2~{R},3~{S},4~{S},5~{R},6~{S})-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-1,5,6,7~{a}-tetrahydrocyclopenta[c]pyran-4~{a},5,7-triol
SMILES	C1=COC(C2C1(C(CC2(C)O)O)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@H]3OC=C[C@]4([C@@H]3[C@@](C)(O)C[C@@H]4O)O)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C21H34O15/c1-20(30)4-9(23)21(31)2-3-32-19(16(20)21)36-18-15(29)13(27)11(25)8(35-18)6-33-17-14(28)12(26)10(24)7(5-22)34-17/h2-3,7-19,22-31H,4-6H2,1H3
InChI_3D	1S/C21H34O15/c1-20(30)4-9(23)21(31)2-3-32-19(16(20)21)36-18-15(29)13(27)11(25)8(35-18)6-33-17-14(28)12(26)10(24)7(5-22)34-17/h2-3,7-19,22-31H,4-6H2,1H3/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20-,21-/m0/s1
AuxInfo	1/0/N:19,1,2,3,20,21,12,13,5,9,8,7,6,11,10,4,16,15,14,18,17,34,25,29,28,27,26,31,30,33,32,22,36,24,23,35/rA:70cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;;s6;s7;s6;s7;s9;s8;s4;s10;s11;s1s4s5;s3s4;s18;s12;s13;s2s14;s13s15;s12s16;s5;s6;s7;s8;s9;s10;s11;s17;s18;s20;s14s15;s16s21;s1;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:.868,-.4979,0;;3.2858,.5022,0;1.736,1.0058,0;2.6938,-.3126,0;-1.297,4.5408,0;2.5428,9.5975,0;-.4354,5.0484,0;3.4161,9.1103,0;-1.294,3.5408,0;1.6812,9.0898,0;3.4279,8.1051,0;.4381,4.5509,0;.868,1.5137,0;-.4205,3.0433,0;1.693,8.0847,0;1.736,-.0013,0;2.6938,1.3168,0;3.5598,1.8168,0;4.0522,6.4703,0;1.0237,6.2,0;0,1.0058,0;.4499,3.5458,0;2.5664,7.5873,0;4.2093,-1.1877,0;-3.0189,4.2285,0;1.4035,10.9259,0;-1.5707,6.3801,0;3.992,10.7628,0;-1.8845,1.8934,0;-.0388,8.7673,0;2.545,.5864,0;1.9822,2.9156,0;4.4089,5.5361,0;.2237,2.2785,0;1.3584,7.1424,0;.8677,-.9979,0;-.4327,-.2506,0;3.6573,.8368,0;3.6574,.1676,0;1.3023,.7571,0;2.4904,-.7694,0;-1.4712,5.0095,0;2.8592,9.9846,0;-.1166,5.4336,0;3.9095,9.0297,0;-1.7868,3.6257,0;1.5056,9.558,0;3.9191,8.1987,0;.9313,4.4689,0;1.1901,1.8961,0;-.7404,2.659,0;1.1998,8.1667,0;3.3098,2.2498,0;3.8098,1.3838,0;3.9928,2.0668,0;4.5193,6.6487,0;3.5851,6.2919,0;.5526,6.3673,0;1.4949,6.0327,0;4.2093,-1.6877,0;-3.3422,4.6099,0;1.5694,11.3975,0;-1.4033,6.8513,0;4.4832,10.8564,0;-2.3764,1.8041,0;-.3644,9.1469,0;2.4928,1.0837,0;1.4849,2.9679,0;4.9026,5.457,0;
Duplicates	ChEBI184784_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184784_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184784_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184784_s0.sdf