CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2375 (571)

Formula C₃₄H₄₆O₁₈

MW 742.73

InChIKey FFDULTAFAQRACT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 103

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 18

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -1.11

logP -1.8464

PSA 254.14

MR 172.13

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -660.16007

PM7_Total_Energy_ev -10109.10512

PM7_Electronic_Energy_ev -108617.47415

PM7_Dipole_Debye 1.34473

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev -0.392

PM7_COSMO_Area_square_ang 662.62

PM7_COSMO_Volue_cubic_ang 837.32

PM7_Electron_Affinity_ev 0.392

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 8.93

PM7_Global_Hardness_ev 4.465

PM7_Global_Softness_ev 0.22396416573348266

PM7_Chemical_Potential_ev -4.857

PM7_Electronigativity_ev 4.857

PM7_Back_Donation_Energy_ev -1.11625

PM7_Electrophilicity_ev 2.6417076147816347

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

SMILES c1c(cc(c(c1OC)OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)c5cc(c(c(c5)OC)OC6C(C(C(C(O6)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]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3

InChI_3D 1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,33+,34+/m1/s1

AuxInfo 1/0/N:29,30,31,32,1,2,3,4,33,34,13,14,5,6,17,18,7,8,9,10,25,26,21,22,19,20,23,24,15,16,11,12,27,28,45,46,41,42,39,40,43,44,49,50,51,52,35,36,37,38,47,48/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44,45,46)(47,48)(49,50)(51,52)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;;;s5;s6;s13s15;s14s16s17;;;s19;s20;s19;s20;s21;s22;s23;s24;;;;;s25;s26;s14s15;s13s16;s25s27;s26s28;s19;s20;s21;s22;s23;s24;s33;s34;s11s27;s12s28;s7s29;s8s30;s9s31;s10s32;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s39;s40;s41;s42;s43;s44;s45;s46;/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;3.1934,5.5215,0;-8.4803,-1.6396,0;4.1789,5.3519,0;-8.8382,-2.5734,0;2.5492,4.7565,0;-7.4936,-1.4768,0;4.5238,4.4077,0;-8.2028,-3.3524,0;2.8942,3.8123,0;-6.8583,-2.2558,0;.2856,4.3143,0;3.7474,1.2997,0;-5.9568,.243,0;-5.1346,-4.2732,0;5.6556,3.0729,0;-7.6338,-5.0073,0;;-3.084,.0206,0;3.8832,3.6331,0;-7.2097,-3.1975,0;1.6776,6.3961,0;-8.4576,.1103,0;4.1734,7.1018,0;-10.3396,-1.6744,0;1.907,5.523,0;-7.8243,-.5331,0;6.3023,2.3102,0;-7.3087,-5.9529,0;2.8915,2.8123,0;-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;3.3633,5.9917,0;-8.9714,-1.5454,0;4.6711,5.4398,0;-9.1652,-2.9516,0;2.1163,4.5064,0;-7.0574,-1.2325,0;4.9561,4.6591,0;-8.6398,-3.5954,0;2.4017,3.7259,0;-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;6.037,3.3963,0;5.2742,2.7496,0;-8.1067,-5.1698,0;-7.161,-4.8447,0;1.6775,6.8961,0;-8.8873,.3659,0;4.6056,7.3532,0;-10.7765,-1.9175,0;1.4146,5.4365,0;-7.4983,-.154,0;6.7943,2.3995,0;-7.6369,-6.3301,0;

Duplicates ChEBI2375;ChEBI144389

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2375.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2375.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2375.sdf

Formula	C₃₄H₄₆O₁₈
MW	742.73
InChIKey	FFDULTAFAQRACT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	103
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	18
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-1.11
logP	-1.8464
PSA	254.14
MR	172.13
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-660.16007
PM7_Total_Energy_ev	-10109.10512
PM7_Electronic_Energy_ev	-108617.47415
PM7_Dipole_Debye	1.34473
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	-0.392
PM7_COSMO_Area_square_ang	662.62
PM7_COSMO_Volue_cubic_ang	837.32
PM7_Electron_Affinity_ev	0.392
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	8.93
PM7_Global_Hardness_ev	4.465
PM7_Global_Softness_ev	0.22396416573348266
PM7_Chemical_Potential_ev	-4.857
PM7_Electronigativity_ev	4.857
PM7_Back_Donation_Energy_ev	-1.11625
PM7_Electrophilicity_ev	2.6417076147816347
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[4-[(3~{R},3~{a}~{S},6~{R},6~{a}~{S})-6-[3,5-dimethoxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1c(cc(c(c1OC)OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)c5cc(c(c(c5)OC)OC6C(C(C(C(O6)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]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3
InChI_3D	1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,33+,34+/m1/s1
AuxInfo	1/0/N:29,30,31,32,1,2,3,4,33,34,13,14,5,6,17,18,7,8,9,10,25,26,21,22,19,20,23,24,15,16,11,12,27,28,45,46,41,42,39,40,43,44,49,50,51,52,35,36,37,38,47,48/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44,45,46)(47,48)(49,50)(51,52)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;;;s5;s6;s13s15;s14s16s17;;;s19;s20;s19;s20;s21;s22;s23;s24;;;;;s25;s26;s14s15;s13s16;s25s27;s26s28;s19;s20;s21;s22;s23;s24;s33;s34;s11s27;s12s28;s7s29;s8s30;s9s31;s10s32;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s39;s40;s41;s42;s43;s44;s45;s46;/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;3.1934,5.5215,0;-8.4803,-1.6396,0;4.1789,5.3519,0;-8.8382,-2.5734,0;2.5492,4.7565,0;-7.4936,-1.4768,0;4.5238,4.4077,0;-8.2028,-3.3524,0;2.8942,3.8123,0;-6.8583,-2.2558,0;.2856,4.3143,0;3.7474,1.2997,0;-5.9568,.243,0;-5.1346,-4.2732,0;5.6556,3.0729,0;-7.6338,-5.0073,0;;-3.084,.0206,0;3.8832,3.6331,0;-7.2097,-3.1975,0;1.6776,6.3961,0;-8.4576,.1103,0;4.1734,7.1018,0;-10.3396,-1.6744,0;1.907,5.523,0;-7.8243,-.5331,0;6.3023,2.3102,0;-7.3087,-5.9529,0;2.8915,2.8123,0;-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;3.3633,5.9917,0;-8.9714,-1.5454,0;4.6711,5.4398,0;-9.1652,-2.9516,0;2.1163,4.5064,0;-7.0574,-1.2325,0;4.9561,4.6591,0;-8.6398,-3.5954,0;2.4017,3.7259,0;-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;6.037,3.3963,0;5.2742,2.7496,0;-8.1067,-5.1698,0;-7.161,-4.8447,0;1.6775,6.8961,0;-8.8873,.3659,0;4.6056,7.3532,0;-10.7765,-1.9175,0;1.4146,5.4365,0;-7.4983,-.154,0;6.7943,2.3995,0;-7.6369,-6.3301,0;
Duplicates	ChEBI2375;ChEBI144389
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2375.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2375.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2375.sdf