CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182864_s0 (97800)

Formula C₃₀H₄₂O₁₂

MW 594.65

InChIKey GFFOBQNFESRPJR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 9

ONatoms 12

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.03

logP 0.0934

PSA 198.76

MR 148.781

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -489.96114

PM7_Total_Energy_ev -7795.19866

PM7_Electronic_Energy_ev -80415.60092

PM7_Dipole_Debye 5.36835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.985

PM7_LUMO_Energy_ev -0.146

PM7_COSMO_Area_square_ang 566.71

PM7_COSMO_Volue_cubic_ang 716.59

PM7_Electron_Affinity_ev 0.146

PM7_Ionization_Energy_ev 8.985

PM7_Energy_Gap_ev 8.839

PM7_Global_Hardness_ev 4.4195

PM7_Global_Softness_ev 0.2262699400384659

PM7_Chemical_Potential_ev -4.5655

PM7_Electronigativity_ev 4.5655

PM7_Back_Donation_Energy_ev -1.104875

PM7_Electrophilicity_ev 2.35816158502093

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R},6~{R})-5-[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-(hydroxymethyl)-6-[(1~{S})-5-(4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pentoxy]tetrahydropyran-3,4-diol

SMILES c1cc(ccc1CCCCC(CCc2ccc(cc2)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H](CCc2ccc(cc2)O)CCCCc2ccc(cc2)O)[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO

InChI 1/C30H42O12/c31-15-23-24(35)25(36)26(42-29-27(37)30(38,16-32)17-39-29)28(41-23)40-22(14-9-19-7-12-21(34)13-8-19)4-2-1-3-18-5-10-20(33)11-6-18/h5-8,10-13,22-29,31-38H,1-4,9,14-17H2

InChI_3D 1S/C30H42O12/c31-15-23-24(35)25(36)26(42-29-27(37)30(38,16-32)17-39-29)28(41-23)40-22(14-9-19-7-12-21(34)13-8-19)4-2-1-3-18-5-10-20(33)11-6-18/h5-8,10-13,22-29,31-38H,1-4,9,14-17H2/t22-,23+,24+,25+,26+,27-,28+,29-,30+/m0/s1

AuxInfo 1/0/N:26,28,22,29,1,2,3,4,23,5,6,7,8,27,24,25,13,9,10,11,12,30,18,15,14,16,17,19,20,21,39,40,33,34,36,35,37,38,31,42,32,41/E:(5,6)(7,8)(10,11)(12,13)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s14;s14;;s15;s16;s17;s13s17;s9;s10;s18;s21;s22;s23;s26;s28;s27s29;s13s20;s18s19;s11;s12;s14;s15;s17;s21;s24;s25;s16s20;s19s30;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s34;s35;s36;s37;s38;s39;s40;/rC:6.6768,1.3686,0;7.2766,2.9966,0;-1.1637,6.1063,0;-1.7635,4.4783,0;7.62,1.0211,0;8.2199,2.6491,0;-2.1069,6.4538,0;-2.7068,4.8258,0;6.5099,2.3546,0;-.9968,5.1203,0;8.3964,1.6595,0;-2.8832,5.8153,0;4.409,.4504,0;;-.8675,.4975,0;.8675,.4975,0;2.9042,-.1548,0;-.8675,1.5027,0;.8675,1.5027,0;2.8375,.8429,0;3.8759,-.3975,0;5.5716,2.7003,0;-.0585,4.7746,0;-2.5903,1.1954,0;5.4473,-1.1677,0;4.6332,3.046,0;.8799,4.4288,0;3.6949,3.3917,0;2.7566,3.7374,0;1.8182,4.0831,0;3.7638,1.2205,0;0,2.0104,0;9.3347,1.3138,0;-3.8216,6.161,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.6585,-1.8875,0;3.5328,-1.3367,0;-3.5748,1.0198,0;6.3452,-1.6079,0;1.8525,.6702,0;1.4725,3.1448,0;6.2921,1.0492,0;7.191,3.4892,0;-.779,6.4256,0;-1.6779,3.9856,0;7.7035,.5281,0;8.6032,2.9701,0;-2.1904,6.9468,0;-3.0901,4.5048,0;4.7568,.8096,0;4.8023,.1418,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;2.4046,-.1363,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.6991,1.3234,0;5.7444,3.1694,0;5.3987,2.2311,0;-.2313,4.3054,0;.1144,5.2437,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.6673,-.7187,0;5.2272,-1.6167,0;4.8061,3.5152,0;4.4604,2.5768,0;.707,3.9597,0;1.0527,4.898,0;3.8678,3.8609,0;3.522,2.9225,0;2.9294,4.2066,0;2.5837,3.2683,0;1.9911,4.5523,0;9.4196,.8211,0;-3.9065,6.6538,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1947,-2.0742,0;3.8537,-1.7201,0;-3.7449,.5497,0;6.7602,-1.3291,0;

Duplicates ChEBI182864_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182864_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182864_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182864_s0.sdf

Formula	C₃₀H₄₂O₁₂
MW	594.65
InChIKey	GFFOBQNFESRPJR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	9
ONatoms	12
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.03
logP	0.0934
PSA	198.76
MR	148.781
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-489.96114
PM7_Total_Energy_ev	-7795.19866
PM7_Electronic_Energy_ev	-80415.60092
PM7_Dipole_Debye	5.36835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.985
PM7_LUMO_Energy_ev	-0.146
PM7_COSMO_Area_square_ang	566.71
PM7_COSMO_Volue_cubic_ang	716.59
PM7_Electron_Affinity_ev	0.146
PM7_Ionization_Energy_ev	8.985
PM7_Energy_Gap_ev	8.839
PM7_Global_Hardness_ev	4.4195
PM7_Global_Softness_ev	0.2262699400384659
PM7_Chemical_Potential_ev	-4.5655
PM7_Electronigativity_ev	4.5655
PM7_Back_Donation_Energy_ev	-1.104875
PM7_Electrophilicity_ev	2.35816158502093
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-(hydroxymethyl)-6-[(1~{S})-5-(4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pentoxy]tetrahydropyran-3,4-diol
SMILES	c1cc(ccc1CCCCC(CCc2ccc(cc2)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H](CCc2ccc(cc2)O)CCCCc2ccc(cc2)O)[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO
InChI	1/C30H42O12/c31-15-23-24(35)25(36)26(42-29-27(37)30(38,16-32)17-39-29)28(41-23)40-22(14-9-19-7-12-21(34)13-8-19)4-2-1-3-18-5-10-20(33)11-6-18/h5-8,10-13,22-29,31-38H,1-4,9,14-17H2
InChI_3D	1S/C30H42O12/c31-15-23-24(35)25(36)26(42-29-27(37)30(38,16-32)17-39-29)28(41-23)40-22(14-9-19-7-12-21(34)13-8-19)4-2-1-3-18-5-10-20(33)11-6-18/h5-8,10-13,22-29,31-38H,1-4,9,14-17H2/t22-,23+,24+,25+,26+,27-,28+,29-,30+/m0/s1
AuxInfo	1/0/N:26,28,22,29,1,2,3,4,23,5,6,7,8,27,24,25,13,9,10,11,12,30,18,15,14,16,17,19,20,21,39,40,33,34,36,35,37,38,31,42,32,41/E:(5,6)(7,8)(10,11)(12,13)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s14;s14;;s15;s16;s17;s13s17;s9;s10;s18;s21;s22;s23;s26;s28;s27s29;s13s20;s18s19;s11;s12;s14;s15;s17;s21;s24;s25;s16s20;s19s30;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s34;s35;s36;s37;s38;s39;s40;/rC:6.6768,1.3686,0;7.2766,2.9966,0;-1.1637,6.1063,0;-1.7635,4.4783,0;7.62,1.0211,0;8.2199,2.6491,0;-2.1069,6.4538,0;-2.7068,4.8258,0;6.5099,2.3546,0;-.9968,5.1203,0;8.3964,1.6595,0;-2.8832,5.8153,0;4.409,.4504,0;;-.8675,.4975,0;.8675,.4975,0;2.9042,-.1548,0;-.8675,1.5027,0;.8675,1.5027,0;2.8375,.8429,0;3.8759,-.3975,0;5.5716,2.7003,0;-.0585,4.7746,0;-2.5903,1.1954,0;5.4473,-1.1677,0;4.6332,3.046,0;.8799,4.4288,0;3.6949,3.3917,0;2.7566,3.7374,0;1.8182,4.0831,0;3.7638,1.2205,0;0,2.0104,0;9.3347,1.3138,0;-3.8216,6.161,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.6585,-1.8875,0;3.5328,-1.3367,0;-3.5748,1.0198,0;6.3452,-1.6079,0;1.8525,.6702,0;1.4725,3.1448,0;6.2921,1.0492,0;7.191,3.4892,0;-.779,6.4256,0;-1.6779,3.9856,0;7.7035,.5281,0;8.6032,2.9701,0;-2.1904,6.9468,0;-3.0901,4.5048,0;4.7568,.8096,0;4.8023,.1418,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;2.4046,-.1363,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.6991,1.3234,0;5.7444,3.1694,0;5.3987,2.2311,0;-.2313,4.3054,0;.1144,5.2437,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.6673,-.7187,0;5.2272,-1.6167,0;4.8061,3.5152,0;4.4604,2.5768,0;.707,3.9597,0;1.0527,4.898,0;3.8678,3.8609,0;3.522,2.9225,0;2.9294,4.2066,0;2.5837,3.2683,0;1.9911,4.5523,0;9.4196,.8211,0;-3.9065,6.6538,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1947,-2.0742,0;3.8537,-1.7201,0;-3.7449,.5497,0;6.7602,-1.3291,0;
Duplicates	ChEBI182864_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182864_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182864_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182864_s0.sdf