CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182613_s0 (97647)

Formula C₃₇H₃₂O₂₄

MW 860.65

InChIKey YMFLMFCNFNRUFO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 61

Number_Rings 5

Number_Bonds 97

Rotat_Bonds 29

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 24

HB_Donor 13

HB_Acceptor 18

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -2.99

logP 0.4201

PSA 403.72

MR 194.432

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -897.03951

PM7_Total_Energy_ev -12062.3742

PM7_Electronic_Energy_ev -145100.87407

PM7_Dipole_Debye 5.96271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -1.363

PM7_COSMO_Area_square_ang 634.48

PM7_COSMO_Volue_cubic_ang 909.25

PM7_Electron_Affinity_ev 1.363

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 7.523

PM7_Global_Hardness_ev 3.7615

PM7_Global_Softness_ev 0.2658513890735079

PM7_Chemical_Potential_ev -5.1245

PM7_Electronigativity_ev 5.1245

PM7_Back_Donation_Energy_ev -0.940375

PM7_Electrophilicity_ev 3.4906952346138507

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{R},6~{R})-5-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-3-yl] 3,4,5-trihydroxy-2-(2-methoxy-2-oxo-ethyl)benzoate

SMILES c1c(cc(c(c1O)O)O)C(=O)OC2C(C(OC(C2OC(=O)c3cc(c(c(c3CC(=O)OC)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O)COC(=O)c5cc(c(c(c5)O)O)O)O

Canonical_SMILES COC(=O)Cc1c(cc(c(c1O)O)O)C(=O)O[C@@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI 1/C37H32O24/c1-56-24(45)9-14-15(8-22(44)29(50)25(14)46)36(55)60-32-31(59-34(53)12-4-18(40)27(48)19(41)5-12)30(51)23(10-57-33(52)11-2-16(38)26(47)17(39)3-11)58-37(32)61-35(54)13-6-20(42)28(49)21(43)7-13/h2-8,23,30-32,37-44,46-51H,9-10H2,1H3

InChI_3D 1S/C37H32O24/c1-56-24(45)9-14-15(8-22(44)29(50)25(14)46)36(55)60-32-31(59-34(53)12-4-18(40)27(48)19(41)5-12)30(51)23(10-57-33(52)11-2-16(38)26(47)17(39)3-11)58-37(32)61-35(54)13-6-20(42)28(49)21(43)7-13/h2-8,23,30-32,37-44,46-51H,9-10H2,1H3/t23-,30-,31+,32+,37+/m1/s1

AuxInfo 1/0/N:35,5,6,1,2,3,4,7,36,37,10,8,9,12,11,17,18,13,14,15,16,19,33,29,20,23,21,22,24,31,30,32,27,25,26,28,34,48,49,44,45,46,47,50,42,51,54,52,53,55,56,40,38,39,41,61,60,43,57,58,59/E:(2,3)(4,5)(6,7)(16,17)(18,19)(20,21)(38,39)(40,41)(42,43)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;d3s4;d5s6;d7;s11;s1;d2;s3;d4;s5;d6;s7;d12;d13s14;d15s16;d17s18;d19s20;s8;s9;s10;s11;;;s30;s30;s31;s32;;s12s29;s33;d25;d26;d27;d28;d29;s33s34;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s31;s25s30;s28s32;s26s34;s27s37;s29s35;s1;s2;s3;s4;s5;s6;s7;s30;s31;s32;s33;s34;s35;s35;s35;s36;s36;s37;s37;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:-.5445,-3.3941,0;-.8442,-1.6852,0;.2771,4.9147,0;1.9052,4.3149,0;-5.8456,2.3757,0;-5.541,.6677,0;3.8197,1.0166,0;-.2043,-2.4537,0;.9192,4.1479,0;-5.2035,1.609,0;3.4795,.0762,0;4.1193,-.6923,0;-1.5346,-3.5677,0;-1.8343,-1.8588,0;.6247,5.8579,0;2.2527,5.2581,0;-6.8352,2.1992,0;-6.5306,.4912,0;4.8098,1.1902,0;5.1094,-.5187,0;-2.1845,-2.8009,0;1.6142,6.0344,0;-7.1827,1.256,0;5.4597,.4234,0;.7807,-2.281,0;.5734,3.2096,0;-4.2191,1.7846,0;2.4945,-.0965,0;3.4308,-2.5701,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.7274,-4.2765,0;3.775,-1.6312,0;-2.5903,1.1954,0;1.4227,-3.0477,0;-.412,3.0398,0;-3.8789,2.725,0;2.1516,-1.0358,0;2.4455,-2.7413,0;0,2.0104,0;-1.8748,-4.5081,0;-2.9539,-.5138,0;-.0174,6.6246,0;3.2387,5.4249,0;-7.4772,2.9659,0;-6.868,-.4502,0;5.15,2.1306,0;5.7492,-1.2873,0;-3.1695,-2.9736,0;1.9599,6.9727,0;-8.1672,1.0805,0;6.4447,.5961,0;-1.2077,-.4429,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;-3.5748,1.0198,0;4.0717,-3.3376,0;-.223,-3.777,0;-.672,-1.2157,0;-.2155,4.8291,0;2.2245,3.9301,0;-5.6749,2.8456,0;-5.2183,.2857,0;3.4981,1.3995,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.1968,-4.4487,0;3.258,-4.1044,0;3.5552,-4.7459,0;4.2445,-1.8033,0;3.3056,-1.459,0;-2.6781,1.6877,0;-2.5025,.7032,0;-1.5526,-4.8905,0;-3.4466,-.5987,0;-.5099,6.5382,0;3.4129,5.8936,0;-7.3058,3.4356,0;-7.3599,-.5394,0;4.8278,2.513,0;6.242,-1.2024,0;-3.341,-3.4433,0;1.64,7.357,0;-8.4893,1.4628,0;6.6161,1.0658,0;-1.6999,-.5306,0;

Duplicates ChEBI182613_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182613_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182613_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182613_s0.sdf

Formula	C₃₇H₃₂O₂₄
MW	860.65
InChIKey	YMFLMFCNFNRUFO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	61
Number_Rings	5
Number_Bonds	97
Rotat_Bonds	29
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	24
HB_Donor	13
HB_Acceptor	18
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-2.99
logP	0.4201
PSA	403.72
MR	194.432
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-897.03951
PM7_Total_Energy_ev	-12062.3742
PM7_Electronic_Energy_ev	-145100.87407
PM7_Dipole_Debye	5.96271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-1.363
PM7_COSMO_Area_square_ang	634.48
PM7_COSMO_Volue_cubic_ang	909.25
PM7_Electron_Affinity_ev	1.363
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	7.523
PM7_Global_Hardness_ev	3.7615
PM7_Global_Softness_ev	0.2658513890735079
PM7_Chemical_Potential_ev	-5.1245
PM7_Electronigativity_ev	5.1245
PM7_Back_Donation_Energy_ev	-0.940375
PM7_Electrophilicity_ev	3.4906952346138507
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{R},6~{R})-5-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-3-yl] 3,4,5-trihydroxy-2-(2-methoxy-2-oxo-ethyl)benzoate
SMILES	c1c(cc(c(c1O)O)O)C(=O)OC2C(C(OC(C2OC(=O)c3cc(c(c(c3CC(=O)OC)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O)COC(=O)c5cc(c(c(c5)O)O)O)O
Canonical_SMILES	COC(=O)Cc1c(cc(c(c1O)O)O)C(=O)O[C@@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O
InChI	1/C37H32O24/c1-56-24(45)9-14-15(8-22(44)29(50)25(14)46)36(55)60-32-31(59-34(53)12-4-18(40)27(48)19(41)5-12)30(51)23(10-57-33(52)11-2-16(38)26(47)17(39)3-11)58-37(32)61-35(54)13-6-20(42)28(49)21(43)7-13/h2-8,23,30-32,37-44,46-51H,9-10H2,1H3
InChI_3D	1S/C37H32O24/c1-56-24(45)9-14-15(8-22(44)29(50)25(14)46)36(55)60-32-31(59-34(53)12-4-18(40)27(48)19(41)5-12)30(51)23(10-57-33(52)11-2-16(38)26(47)17(39)3-11)58-37(32)61-35(54)13-6-20(42)28(49)21(43)7-13/h2-8,23,30-32,37-44,46-51H,9-10H2,1H3/t23-,30-,31+,32+,37+/m1/s1
AuxInfo	1/0/N:35,5,6,1,2,3,4,7,36,37,10,8,9,12,11,17,18,13,14,15,16,19,33,29,20,23,21,22,24,31,30,32,27,25,26,28,34,48,49,44,45,46,47,50,42,51,54,52,53,55,56,40,38,39,41,61,60,43,57,58,59/E:(2,3)(4,5)(6,7)(16,17)(18,19)(20,21)(38,39)(40,41)(42,43)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;d3s4;d5s6;d7;s11;s1;d2;s3;d4;s5;d6;s7;d12;d13s14;d15s16;d17s18;d19s20;s8;s9;s10;s11;;;s30;s30;s31;s32;;s12s29;s33;d25;d26;d27;d28;d29;s33s34;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s31;s25s30;s28s32;s26s34;s27s37;s29s35;s1;s2;s3;s4;s5;s6;s7;s30;s31;s32;s33;s34;s35;s35;s35;s36;s36;s37;s37;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:-.5445,-3.3941,0;-.8442,-1.6852,0;.2771,4.9147,0;1.9052,4.3149,0;-5.8456,2.3757,0;-5.541,.6677,0;3.8197,1.0166,0;-.2043,-2.4537,0;.9192,4.1479,0;-5.2035,1.609,0;3.4795,.0762,0;4.1193,-.6923,0;-1.5346,-3.5677,0;-1.8343,-1.8588,0;.6247,5.8579,0;2.2527,5.2581,0;-6.8352,2.1992,0;-6.5306,.4912,0;4.8098,1.1902,0;5.1094,-.5187,0;-2.1845,-2.8009,0;1.6142,6.0344,0;-7.1827,1.256,0;5.4597,.4234,0;.7807,-2.281,0;.5734,3.2096,0;-4.2191,1.7846,0;2.4945,-.0965,0;3.4308,-2.5701,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.7274,-4.2765,0;3.775,-1.6312,0;-2.5903,1.1954,0;1.4227,-3.0477,0;-.412,3.0398,0;-3.8789,2.725,0;2.1516,-1.0358,0;2.4455,-2.7413,0;0,2.0104,0;-1.8748,-4.5081,0;-2.9539,-.5138,0;-.0174,6.6246,0;3.2387,5.4249,0;-7.4772,2.9659,0;-6.868,-.4502,0;5.15,2.1306,0;5.7492,-1.2873,0;-3.1695,-2.9736,0;1.9599,6.9727,0;-8.1672,1.0805,0;6.4447,.5961,0;-1.2077,-.4429,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;-3.5748,1.0198,0;4.0717,-3.3376,0;-.223,-3.777,0;-.672,-1.2157,0;-.2155,4.8291,0;2.2245,3.9301,0;-5.6749,2.8456,0;-5.2183,.2857,0;3.4981,1.3995,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.1968,-4.4487,0;3.258,-4.1044,0;3.5552,-4.7459,0;4.2445,-1.8033,0;3.3056,-1.459,0;-2.6781,1.6877,0;-2.5025,.7032,0;-1.5526,-4.8905,0;-3.4466,-.5987,0;-.5099,6.5382,0;3.4129,5.8936,0;-7.3058,3.4356,0;-7.3599,-.5394,0;4.8278,2.513,0;6.242,-1.2024,0;-3.341,-3.4433,0;1.64,7.357,0;-8.4893,1.4628,0;6.6161,1.0658,0;-1.6999,-.5306,0;
Duplicates	ChEBI182613_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182613_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182613_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182613_s0.sdf