CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4914 (2053)

Formula C₂₇H₃₄O₁₂

MW 550.56

InChIKey GLGVEKKQPFRBAS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 12

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.21

logP 0.6719

PSA 165.76

MR 133.516

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -421.57981

PM7_Total_Energy_ev -7316.44146

PM7_Electronic_Energy_ev -68887.60856

PM7_Dipole_Debye 2.81054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.707

PM7_LUMO_Energy_ev -0.34

PM7_COSMO_Area_square_ang 518.12

PM7_COSMO_Volue_cubic_ang 622.19

PM7_Electron_Affinity_ev 0.34

PM7_Ionization_Energy_ev 8.707

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -4.5235

PM7_Electronigativity_ev 4.5235

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 2.445566182622206

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[4-[(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-3-(4-hydroxy-3-methoxy-phenyl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1C2C3COC(C3CO2)c4cc(c(c(c4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC)OC)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C27H34O12/c1-33-17-6-12(4-5-16(17)29)24-14-10-37-25(15(14)11-36-24)13-7-18(34-2)26(19(8-13)35-3)39-27-23(32)22(31)21(30)20(9-28)38-27/h4-8,14-15,20-25,27-32H,9-11H2,1-3H3

InChI_3D 1S/C27H34O12/c1-33-17-6-12(4-5-16(17)29)24-14-10-37-25(15(14)11-36-24)13-7-18(34-2)26(19(8-13)35-3)39-27-23(32)22(31)21(30)20(9-28)38-27/h4-8,14-15,20-25,27-32H,9-11H2,1-3H3/t14-,15-,20+,21+,22-,23+,24+,25+,27-/m0/s1

AuxInfo 1/0/N:24,25,26,1,2,3,4,5,27,13,14,6,7,17,18,8,9,10,11,22,20,19,21,15,16,12,23,35,31,33,32,34,37,38,39,28,29,30,36/E:(2,3)(7,8)(18,19)(34,35)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;;s6;s7;s13s15;s14s16s17;;s19;s19;s20;s21;;;;s22;s14s15;s13s16;s22s23;s8;s19;s20;s21;s27;s12s23;s9s24;s10s25;s11s26;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;s32;s33;s34;s35;/rC:.2845,2.3143,0;1.1497,2.8157,0;1.1502,.8105,0;-4.2348,-.7743,0;-3.3824,-2.2855,0;.2803,1.3142,0;-3.3753,-1.2855,0;2.0196,2.312,0;2.0242,1.3068,0;-5.1103,-1.2682,0;-4.258,-2.7793,0;-5.1264,-2.2732,0;-2.4879,.8237,0;-.5952,-.8105,0;-.5871,.8166,0;-2.5043,-.7942,0;-1.54,.5051,0;-1.5501,-.4949,0;-8.4803,-1.6396,0;-8.8382,-2.5734,0;-7.4936,-1.4768,0;-8.2028,-3.3524,0;-6.8583,-2.2558,0;2.8883,-.1943,0;-5.9568,.243,0;-5.1346,-4.2732,0;-7.6338,-5.0073,0;;-3.084,.0206,0;-7.2097,-3.1975,0;2.8848,2.8134,0;-8.4576,.1103,0;-10.3396,-1.6744,0;-7.8243,-.5331,0;-7.3087,-5.9529,0;-5.9973,-2.7645,0;2.8896,.8057,0;-5.9698,-.757,0;-4.265,-3.7793,0;-.1482,2.5648,0;1.1496,3.3157,0;1.1481,.3105,0;-4.2291,-.2743,0;-2.9516,-2.5392,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.7903,1.2735,0;-2.3056,-1.253,0;-1.1367,.2095,0;-1.9516,-.1969,0;-8.9714,-1.5454,0;-9.1652,-2.9516,0;-7.0574,-1.2325,0;-8.6398,-3.5954,0;-6.5323,-1.8767,0;3.3883,-.1949,0;2.3883,-.1936,0;2.8877,-.6943,0;-5.4569,.2365,0;-6.4568,.2495,0;-5.9503,.7429,0;-5.3815,-3.8384,0;-4.8877,-4.7079,0;-5.5693,-4.5201,0;-8.1067,-5.1698,0;-7.161,-4.8447,0;2.8839,3.3134,0;-8.8873,.3659,0;-10.7765,-1.9175,0;-7.4983,-.154,0;-7.6369,-6.3301,0;

Duplicates ChEBI4914

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4914.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4914.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4914.sdf

Formula	C₂₇H₃₄O₁₂
MW	550.56
InChIKey	GLGVEKKQPFRBAS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	12
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.21
logP	0.6719
PSA	165.76
MR	133.516
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-421.57981
PM7_Total_Energy_ev	-7316.44146
PM7_Electronic_Energy_ev	-68887.60856
PM7_Dipole_Debye	2.81054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.707
PM7_LUMO_Energy_ev	-0.34
PM7_COSMO_Area_square_ang	518.12
PM7_COSMO_Volue_cubic_ang	622.19
PM7_Electron_Affinity_ev	0.34
PM7_Ionization_Energy_ev	8.707
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-4.5235
PM7_Electronigativity_ev	4.5235
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	2.445566182622206
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[4-[(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-3-(4-hydroxy-3-methoxy-phenyl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C2C3COC(C3CO2)c4cc(c(c(c4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC)OC)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C27H34O12/c1-33-17-6-12(4-5-16(17)29)24-14-10-37-25(15(14)11-36-24)13-7-18(34-2)26(19(8-13)35-3)39-27-23(32)22(31)21(30)20(9-28)38-27/h4-8,14-15,20-25,27-32H,9-11H2,1-3H3
InChI_3D	1S/C27H34O12/c1-33-17-6-12(4-5-16(17)29)24-14-10-37-25(15(14)11-36-24)13-7-18(34-2)26(19(8-13)35-3)39-27-23(32)22(31)21(30)20(9-28)38-27/h4-8,14-15,20-25,27-32H,9-11H2,1-3H3/t14-,15-,20+,21+,22-,23+,24+,25+,27-/m0/s1
AuxInfo	1/0/N:24,25,26,1,2,3,4,5,27,13,14,6,7,17,18,8,9,10,11,22,20,19,21,15,16,12,23,35,31,33,32,34,37,38,39,28,29,30,36/E:(2,3)(7,8)(18,19)(34,35)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;;s6;s7;s13s15;s14s16s17;;s19;s19;s20;s21;;;;s22;s14s15;s13s16;s22s23;s8;s19;s20;s21;s27;s12s23;s9s24;s10s25;s11s26;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;s32;s33;s34;s35;/rC:.2845,2.3143,0;1.1497,2.8157,0;1.1502,.8105,0;-4.2348,-.7743,0;-3.3824,-2.2855,0;.2803,1.3142,0;-3.3753,-1.2855,0;2.0196,2.312,0;2.0242,1.3068,0;-5.1103,-1.2682,0;-4.258,-2.7793,0;-5.1264,-2.2732,0;-2.4879,.8237,0;-.5952,-.8105,0;-.5871,.8166,0;-2.5043,-.7942,0;-1.54,.5051,0;-1.5501,-.4949,0;-8.4803,-1.6396,0;-8.8382,-2.5734,0;-7.4936,-1.4768,0;-8.2028,-3.3524,0;-6.8583,-2.2558,0;2.8883,-.1943,0;-5.9568,.243,0;-5.1346,-4.2732,0;-7.6338,-5.0073,0;;-3.084,.0206,0;-7.2097,-3.1975,0;2.8848,2.8134,0;-8.4576,.1103,0;-10.3396,-1.6744,0;-7.8243,-.5331,0;-7.3087,-5.9529,0;-5.9973,-2.7645,0;2.8896,.8057,0;-5.9698,-.757,0;-4.265,-3.7793,0;-.1482,2.5648,0;1.1496,3.3157,0;1.1481,.3105,0;-4.2291,-.2743,0;-2.9516,-2.5392,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.7903,1.2735,0;-2.3056,-1.253,0;-1.1367,.2095,0;-1.9516,-.1969,0;-8.9714,-1.5454,0;-9.1652,-2.9516,0;-7.0574,-1.2325,0;-8.6398,-3.5954,0;-6.5323,-1.8767,0;3.3883,-.1949,0;2.3883,-.1936,0;2.8877,-.6943,0;-5.4569,.2365,0;-6.4568,.2495,0;-5.9503,.7429,0;-5.3815,-3.8384,0;-4.8877,-4.7079,0;-5.5693,-4.5201,0;-8.1067,-5.1698,0;-7.161,-4.8447,0;2.8839,3.3134,0;-8.8873,.3659,0;-10.7765,-1.9175,0;-7.4983,-.154,0;-7.6369,-6.3301,0;
Duplicates	ChEBI4914
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4914.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4914.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4914.sdf