CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28603 (8300)

Formula C₂₈H₃₆O₁₃

MW 580.58

InChIKey WEKCEGQSIIQPAQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 13

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.29

logP 0.6805

PSA 174.99

MR 140.008

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -456.91354

PM7_Total_Energy_ev -7761.1703

PM7_Electronic_Energy_ev -74610.15877

PM7_Dipole_Debye 3.78942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.584

PM7_LUMO_Energy_ev -0.359

PM7_COSMO_Area_square_ang 545.34

PM7_COSMO_Volue_cubic_ang 652.92

PM7_Electron_Affinity_ev 0.359

PM7_Ionization_Energy_ev 8.584

PM7_Energy_Gap_ev 8.225

PM7_Global_Hardness_ev 4.1125

PM7_Global_Softness_ev 0.24316109422492402

PM7_Chemical_Potential_ev -4.4715

PM7_Electronigativity_ev 4.4715

PM7_Back_Donation_Energy_ev -1.028125

PM7_Electrophilicity_ev 2.4309194224924013

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-3,5-dimethoxy-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 c1c(cc(c(c1OC)O)OC)C2C3COC(C3CO2)c4cc(c(c(c4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3

InChI_3D 1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26+,28-/m0/s1

AuxInfo 1/0/N:24,25,26,27,1,2,3,4,28,13,14,5,6,17,18,7,8,9,10,22,11,20,19,21,15,16,12,23,36,32,34,33,35,38,39,40,41,29,30,31,37/E:(1,2)(3,4)(5,6)(7,8)(16,17)(18,19)(34,35)(36,37)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;;;s5;s6;s13s15;s14s16s17;;s19;s19;s20;s21;;;;;s22;s14s15;s13s16;s22s23;s11;s19;s20;s21;s28;s12s23;s7s24;s8s25;s9s26;s10s27;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s32;s33;s34;s35;s36;/rC:.2801,2.3143,0;1.1435,.8094,0;-4.2348,-.7743,0;-3.3824,-2.2855,0;.2803,1.3142,0;-3.3753,-1.2855,0;1.152,2.8145,0;2.0154,1.3096,0;-5.1103,-1.2682,0;-4.258,-2.7793,0;2.0241,2.3147,0;-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;.2856,4.3143,0;3.7474,1.2997,0;-5.9568,.243,0;-5.1346,-4.2732,0;-7.6338,-5.0073,0;;-3.084,.0206,0;-7.2097,-3.1975,0;2.8915,2.8123,0;-8.4576,.1103,0;-10.3396,-1.6744,0;-7.8243,-.5331,0;-7.3087,-5.9529,0;-5.9973,-2.7645,0;1.1518,3.8145,0;2.8786,.8047,0;-5.9698,-.757,0;-4.265,-3.7793,0;-.1526,2.5648,0;1.1414,.3094,0;-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;.0357,3.8812,0;.5355,4.7474,0;-.1474,4.5642,0;3.4999,1.7342,0;3.995,.8653,0;4.1819,1.5473,0;-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;2.8928,3.3123,0;-8.8873,.3659,0;-10.7765,-1.9175,0;-7.4983,-.154,0;-7.6369,-6.3301,0;

Duplicates ChEBI28603;ChEBI168616_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28603.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28603.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28603.sdf

Formula	C₂₈H₃₆O₁₃
MW	580.58
InChIKey	WEKCEGQSIIQPAQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	13
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.29
logP	0.6805
PSA	174.99
MR	140.008
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-456.91354
PM7_Total_Energy_ev	-7761.1703
PM7_Electronic_Energy_ev	-74610.15877
PM7_Dipole_Debye	3.78942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.584
PM7_LUMO_Energy_ev	-0.359
PM7_COSMO_Area_square_ang	545.34
PM7_COSMO_Volue_cubic_ang	652.92
PM7_Electron_Affinity_ev	0.359
PM7_Ionization_Energy_ev	8.584
PM7_Energy_Gap_ev	8.225
PM7_Global_Hardness_ev	4.1125
PM7_Global_Softness_ev	0.24316109422492402
PM7_Chemical_Potential_ev	-4.4715
PM7_Electronigativity_ev	4.4715
PM7_Back_Donation_Energy_ev	-1.028125
PM7_Electrophilicity_ev	2.4309194224924013
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-3,5-dimethoxy-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	c1c(cc(c(c1OC)O)OC)C2C3COC(C3CO2)c4cc(c(c(c4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3
InChI_3D	1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26+,28-/m0/s1
AuxInfo	1/0/N:24,25,26,27,1,2,3,4,28,13,14,5,6,17,18,7,8,9,10,22,11,20,19,21,15,16,12,23,36,32,34,33,35,38,39,40,41,29,30,31,37/E:(1,2)(3,4)(5,6)(7,8)(16,17)(18,19)(34,35)(36,37)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;;;s5;s6;s13s15;s14s16s17;;s19;s19;s20;s21;;;;;s22;s14s15;s13s16;s22s23;s11;s19;s20;s21;s28;s12s23;s7s24;s8s25;s9s26;s10s27;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s32;s33;s34;s35;s36;/rC:.2801,2.3143,0;1.1435,.8094,0;-4.2348,-.7743,0;-3.3824,-2.2855,0;.2803,1.3142,0;-3.3753,-1.2855,0;1.152,2.8145,0;2.0154,1.3096,0;-5.1103,-1.2682,0;-4.258,-2.7793,0;2.0241,2.3147,0;-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;.2856,4.3143,0;3.7474,1.2997,0;-5.9568,.243,0;-5.1346,-4.2732,0;-7.6338,-5.0073,0;;-3.084,.0206,0;-7.2097,-3.1975,0;2.8915,2.8123,0;-8.4576,.1103,0;-10.3396,-1.6744,0;-7.8243,-.5331,0;-7.3087,-5.9529,0;-5.9973,-2.7645,0;1.1518,3.8145,0;2.8786,.8047,0;-5.9698,-.757,0;-4.265,-3.7793,0;-.1526,2.5648,0;1.1414,.3094,0;-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;.0357,3.8812,0;.5355,4.7474,0;-.1474,4.5642,0;3.4999,1.7342,0;3.995,.8653,0;4.1819,1.5473,0;-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;2.8928,3.3123,0;-8.8873,.3659,0;-10.7765,-1.9175,0;-7.4983,-.154,0;-7.6369,-6.3301,0;
Duplicates	ChEBI28603;ChEBI168616_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28603.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28603.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28603.sdf