CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184078 (98818)

Formula C₂₇H₃₄O₁₄

MW 582.56

InChIKey CWBZAESOUBENAP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 14

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.61

logP -1.3506

PSA 236.06

MR 137.366

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -562.90137

PM7_Total_Energy_ev -7909.49839

PM7_Electronic_Energy_ev -75434.74091

PM7_Dipole_Debye 8.18298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.121

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 536.4

PM7_COSMO_Volue_cubic_ang 652.58

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 9.121

PM7_Energy_Gap_ev 8.471

PM7_Global_Hardness_ev 4.2355

PM7_Global_Softness_ev 0.23609963404556722

PM7_Chemical_Potential_ev -4.8855

PM7_Electronigativity_ev 4.8855

PM7_Back_Donation_Energy_ev -1.058875

PM7_Electrophilicity_ev 2.817626047692126

OPENEYE_Name 1-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,6-dihydroxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one

SMILES c1cc(ccc1CCC(=O)c2c(cc(cc2O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3

InChI_3D 1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

AuxInfo 1/0/N:24,1,2,25,3,4,26,5,6,27,20,8,9,10,13,11,12,21,7,16,17,14,15,18,19,22,23,39,31,28,32,33,36,37,34,35,38,29,40,30,41/E:(2,3)(5,6)(8,9)(16,17)(31,32)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;s7;;;s14;s15;s14;s15;s16;s17;s18;s19;s20;s8;s13s25;s21;d13;s20s22;s21s23;s9;s11;s12;s14;s15;s16;s17;s18;s27;s10s23;s19s22;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;s33;s34;s35;s36;s37;s38;s39;/rC:9.588,.3643,0;10.9199,1.4762,0;10.2322,-.4073,0;11.5641,.7046,0;5.4001,4.0363,0;5.6921,2.3259,0;7.0273,3.4339,0;9.9351,1.3022,0;11.2235,-.2411,0;5.0502,3.0995,0;6.3853,4.2075,0;6.6839,2.4892,0;8.0125,3.6051,0;;1.8241,5.0831,0;-.8675,.4975,0;2.6902,5.5831,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;3.5592,5.0779,0;.8675,1.5027,0;2.6872,3.578,0;-1.4725,3.1448,0;9.2943,2.0698,0;8.6534,2.8375,0;4.1594,6.7218,0;8.3569,4.5439,0;0,2.0104,0;3.5622,4.0728,0;11.8644,-1.0088,0;6.7311,5.1458,0;7.3225,1.7197,0;1.1236,-1.3417,0;.0995,4.786,0;-1.4629,-1.1481,0;1.5667,6.9248,0;2.5912,.7997,0;4.5023,7.6611,0;3.3247,2.8075,0;1.2132,2.441,0;9.0953,.2794,0;11.0914,1.9459,0;10.0587,-.8762,0;12.0565,.7916,0;5.0808,4.4211,0;5.5172,1.8575,0;-.321,-.3833,0;1.654,5.5533,0;-1.36,.5838,0;3.0123,5.9655,0;1.0376,.0273,0;1.3262,4.1724,0;-1.3597,1.4149,0;4.0517,4.9916,0;1.3597,1.4149,0;2.364,3.1965,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;9.6781,2.3903,0;8.9104,1.7494,0;8.2696,2.517,0;9.0372,3.1579,0;3.6897,6.8933,0;4.6291,6.5503,0;11.6922,-1.4782,0;6.4113,5.5301,0;7.149,1.2508,0;.9521,-1.8113,0;-.2204,5.1703,0;-1.9551,-1.2359,0;1.7382,7.3945,0;2.9122,.4164,0;4.1813,8.0445,0;

Duplicates ChEBI184078

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184078.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184078.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184078.sdf

Formula	C₂₇H₃₄O₁₄
MW	582.56
InChIKey	CWBZAESOUBENAP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	14
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.61
logP	-1.3506
PSA	236.06
MR	137.366
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-562.90137
PM7_Total_Energy_ev	-7909.49839
PM7_Electronic_Energy_ev	-75434.74091
PM7_Dipole_Debye	8.18298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.121
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	536.4
PM7_COSMO_Volue_cubic_ang	652.58
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	9.121
PM7_Energy_Gap_ev	8.471
PM7_Global_Hardness_ev	4.2355
PM7_Global_Softness_ev	0.23609963404556722
PM7_Chemical_Potential_ev	-4.8855
PM7_Electronigativity_ev	4.8855
PM7_Back_Donation_Energy_ev	-1.058875
PM7_Electrophilicity_ev	2.817626047692126
OPENEYE_Name	1-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,6-dihydroxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one
SMILES	c1cc(ccc1CCC(=O)c2c(cc(cc2O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3
InChI_3D	1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
AuxInfo	1/0/N:24,1,2,25,3,4,26,5,6,27,20,8,9,10,13,11,12,21,7,16,17,14,15,18,19,22,23,39,31,28,32,33,36,37,34,35,38,29,40,30,41/E:(2,3)(5,6)(8,9)(16,17)(31,32)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;s7;;;s14;s15;s14;s15;s16;s17;s18;s19;s20;s8;s13s25;s21;d13;s20s22;s21s23;s9;s11;s12;s14;s15;s16;s17;s18;s27;s10s23;s19s22;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;s33;s34;s35;s36;s37;s38;s39;/rC:9.588,.3643,0;10.9199,1.4762,0;10.2322,-.4073,0;11.5641,.7046,0;5.4001,4.0363,0;5.6921,2.3259,0;7.0273,3.4339,0;9.9351,1.3022,0;11.2235,-.2411,0;5.0502,3.0995,0;6.3853,4.2075,0;6.6839,2.4892,0;8.0125,3.6051,0;;1.8241,5.0831,0;-.8675,.4975,0;2.6902,5.5831,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;3.5592,5.0779,0;.8675,1.5027,0;2.6872,3.578,0;-1.4725,3.1448,0;9.2943,2.0698,0;8.6534,2.8375,0;4.1594,6.7218,0;8.3569,4.5439,0;0,2.0104,0;3.5622,4.0728,0;11.8644,-1.0088,0;6.7311,5.1458,0;7.3225,1.7197,0;1.1236,-1.3417,0;.0995,4.786,0;-1.4629,-1.1481,0;1.5667,6.9248,0;2.5912,.7997,0;4.5023,7.6611,0;3.3247,2.8075,0;1.2132,2.441,0;9.0953,.2794,0;11.0914,1.9459,0;10.0587,-.8762,0;12.0565,.7916,0;5.0808,4.4211,0;5.5172,1.8575,0;-.321,-.3833,0;1.654,5.5533,0;-1.36,.5838,0;3.0123,5.9655,0;1.0376,.0273,0;1.3262,4.1724,0;-1.3597,1.4149,0;4.0517,4.9916,0;1.3597,1.4149,0;2.364,3.1965,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;9.6781,2.3903,0;8.9104,1.7494,0;8.2696,2.517,0;9.0372,3.1579,0;3.6897,6.8933,0;4.6291,6.5503,0;11.6922,-1.4782,0;6.4113,5.5301,0;7.149,1.2508,0;.9521,-1.8113,0;-.2204,5.1703,0;-1.9551,-1.2359,0;1.7382,7.3945,0;2.9122,.4164,0;4.1813,8.0445,0;
Duplicates	ChEBI184078
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184078.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184078.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184078.sdf