CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186214_s0 (100764)

Formula C₃₂H₅₂O₁₆

MW 692.75

InChIKey YOTRDVISFUJMJN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 105

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 16

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -2.29

logP -3.7684

PSA 276.52

MR 159.832

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -706.93304

PM7_Total_Energy_ev -9357.59495

PM7_Electronic_Energy_ev -112182.83011

PM7_Dipole_Debye 7.83773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.995

PM7_LUMO_Energy_ev 0.458

PM7_COSMO_Area_square_ang 567.98

PM7_COSMO_Volue_cubic_ang 800.39

PM7_Electron_Affinity_ev -0.458

PM7_Ionization_Energy_ev 9.995

PM7_Energy_Gap_ev 10.453

PM7_Global_Hardness_ev 5.2265

PM7_Global_Softness_ev 0.19133263178035015

PM7_Chemical_Potential_ev -4.7685

PM7_Electronigativity_ev 4.7685

PM7_Back_Donation_Energy_ev -1.306625

PM7_Electrophilicity_ev 2.1753173490863866

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl] (1~{R},2~{R},3~{R},4~{S},5~{R},9~{S},10~{R},13~{R},14~{S})-2,3,13-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

SMILES C(=O)(C1(CCCC2(C1C(C(C34C2CCC(C3)(C(C4)CO)O)O)O)C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](OC(=O)[C@]2(C)CCC[C@@]3([C@@H]2[C@@H](O)[C@H](O)[C@]24[C@@H]3CC[C@@](C4)([C@@H](C2)CO)O)C)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C32H52O16/c1-29-5-3-6-30(2,24(29)22(41)25(42)31-8-13(9-33)32(44,12-31)7-4-16(29)31)28(43)48-27-23(20(39)18(37)15(11-35)46-27)47-26-21(40)19(38)17(36)14(10-34)45-26/h13-27,33-42,44H,3-12H2,1-2H3

InChI_3D 1S/C32H52O16/c1-29-5-3-6-30(2,24(29)22(41)25(42)31-8-13(9-33)32(44,12-31)7-4-16(29)31)28(43)48-27-23(20(39)18(37)15(11-35)46-27)47-26-21(40)19(38)17(36)14(10-34)45-26/h13-27,33-42,44H,3-12H2,1-2H3/t13-,14-,15-,16+,17-,18-,19-,20-,21-,22+,23-,24-,25-,26+,27+,29-,30+,31+,32+/m0/s1

AuxInfo 1/0/N:29,28,2,3,5,4,6,7,30,31,32,8,11,20,21,9,15,16,13,14,17,12,18,10,19,22,23,1,26,24,25,27,44,45,46,39,40,37,38,41,36,42,33,43,34,35,48,47/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;;;s3;;s7;s10;;;s13;s14;s13;s14;s12;s15;s16;s17;s18;s1s4s10;s7s8s9s19;s5s9s10;s6s8s11;s24;s26;s11;s20;s21;d1;s20s22;s21s23;s12;s13;s14;s15;s16;s17;s19;s27;s30;s31;s32;s1s23;s18s22;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;/rC:4.0514,2.2706,0;6.3493,2.0902,0;7.3415,-.7775,0;5.3479,2.276,0;6.6919,1.1288,0;7.6776,-1.7245,0;5.3669,-2.3186,0;6.7091,-1.4278,0;6.3586,-.5932,0;5.027,.5452,0;6.1335,-2.9695,0;4.374,-.2232,0;;1.5648,4.3794,0;-.8675,.4975,0;2.4309,4.8794,0;.8675,.4975,0;1.5589,3.3794,0;4.712,-1.1754,0;-.8675,1.5027,0;3.2999,4.3742,0;.8675,1.5027,0;2.428,2.8742,0;4.6889,1.5001,0;5.7004,-1.3607,0;6.0285,.3597,0;7.023,-2.4878,0;3.819,1.0069,0;5.697,1.3031,0;4.8451,-4.1538,0;-1.4725,3.1448,0;3.9001,6.018,0;4.3999,3.2079,0;0,2.0104,0;3.3029,3.369,0;2.852,-1.0869,0;1.1236,-1.3417,0;-.1598,4.0823,0;-1.4629,-1.1481,0;1.3074,6.2211,0;1.8525,.6702,0;3.7256,-1.3402,0;7.6511,-3.2659,0;4.1089,-4.8305,0;-1.8182,4.0831,0;4.2431,6.9574,0;3.0654,2.1037,0;1.2132,2.441,0;6.8424,2.1734,0;6.3534,2.5902,0;7.8347,-.6951,0;7.3465,-.2776,0;5.5226,2.7445,0;4.9166,2.529,0;7.0089,.7422,0;7.1271,1.3749,0;7.9952,-2.1107,0;8.1129,-1.4784,0;4.9184,-2.0976,0;5.0925,-2.7366,0;7.2019,-1.3433,0;6.6833,-.9285,0;5.8674,-.4999,0;5.1945,.0741,0;6.4239,-3.3765,0;4.0553,.162,0;-.321,-.3833,0;1.3947,4.8496,0;-1.36,.5838,0;2.753,5.2617,0;1.0376,.0273,0;1.067,3.4686,0;4.707,-1.6754,0;-1.3597,1.4149,0;3.7924,4.2878,0;1.3597,1.4149,0;2.1047,2.4928,0;3.5724,1.4419,0;4.0656,.572,0;3.3841,.7603,0;6.1687,1.4689,0;5.2252,1.1373,0;5.5312,1.7748,0;4.5067,-3.7857,0;5.1835,-4.5219,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.4304,6.1895,0;4.3698,5.8466,0;2.4209,-.8337,0;.9521,-1.8113,0;-.4797,4.4666,0;-1.9551,-1.2359,0;1.4789,6.6908,0;2.1735,.2869,0;3.5504,-1.8085,0;7.4711,-3.7325,0;3.6318,-4.6809,0;-2.311,4.168,0;3.922,7.3407,0;

Duplicates ChEBI186214_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186214_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186214_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186214_s0.sdf

Formula	C₃₂H₅₂O₁₆
MW	692.75
InChIKey	YOTRDVISFUJMJN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	105
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	16
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-2.29
logP	-3.7684
PSA	276.52
MR	159.832
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-706.93304
PM7_Total_Energy_ev	-9357.59495
PM7_Electronic_Energy_ev	-112182.83011
PM7_Dipole_Debye	7.83773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.995
PM7_LUMO_Energy_ev	0.458
PM7_COSMO_Area_square_ang	567.98
PM7_COSMO_Volue_cubic_ang	800.39
PM7_Electron_Affinity_ev	-0.458
PM7_Ionization_Energy_ev	9.995
PM7_Energy_Gap_ev	10.453
PM7_Global_Hardness_ev	5.2265
PM7_Global_Softness_ev	0.19133263178035015
PM7_Chemical_Potential_ev	-4.7685
PM7_Electronigativity_ev	4.7685
PM7_Back_Donation_Energy_ev	-1.306625
PM7_Electrophilicity_ev	2.1753173490863866
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl] (1~{R},2~{R},3~{R},4~{S},5~{R},9~{S},10~{R},13~{R},14~{S})-2,3,13-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate
SMILES	C(=O)(C1(CCCC2(C1C(C(C34C2CCC(C3)(C(C4)CO)O)O)O)C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](OC(=O)[C@]2(C)CCC[C@@]3([C@@H]2[C@@H](O)[C@H](O)[C@]24[C@@H]3CC[C@@](C4)([C@@H](C2)CO)O)C)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C32H52O16/c1-29-5-3-6-30(2,24(29)22(41)25(42)31-8-13(9-33)32(44,12-31)7-4-16(29)31)28(43)48-27-23(20(39)18(37)15(11-35)46-27)47-26-21(40)19(38)17(36)14(10-34)45-26/h13-27,33-42,44H,3-12H2,1-2H3
InChI_3D	1S/C32H52O16/c1-29-5-3-6-30(2,24(29)22(41)25(42)31-8-13(9-33)32(44,12-31)7-4-16(29)31)28(43)48-27-23(20(39)18(37)15(11-35)46-27)47-26-21(40)19(38)17(36)14(10-34)45-26/h13-27,33-42,44H,3-12H2,1-2H3/t13-,14-,15-,16+,17-,18-,19-,20-,21-,22+,23-,24-,25-,26+,27+,29-,30+,31+,32+/m0/s1
AuxInfo	1/0/N:29,28,2,3,5,4,6,7,30,31,32,8,11,20,21,9,15,16,13,14,17,12,18,10,19,22,23,1,26,24,25,27,44,45,46,39,40,37,38,41,36,42,33,43,34,35,48,47/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;;;s3;;s7;s10;;;s13;s14;s13;s14;s12;s15;s16;s17;s18;s1s4s10;s7s8s9s19;s5s9s10;s6s8s11;s24;s26;s11;s20;s21;d1;s20s22;s21s23;s12;s13;s14;s15;s16;s17;s19;s27;s30;s31;s32;s1s23;s18s22;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;/rC:4.0514,2.2706,0;6.3493,2.0902,0;7.3415,-.7775,0;5.3479,2.276,0;6.6919,1.1288,0;7.6776,-1.7245,0;5.3669,-2.3186,0;6.7091,-1.4278,0;6.3586,-.5932,0;5.027,.5452,0;6.1335,-2.9695,0;4.374,-.2232,0;;1.5648,4.3794,0;-.8675,.4975,0;2.4309,4.8794,0;.8675,.4975,0;1.5589,3.3794,0;4.712,-1.1754,0;-.8675,1.5027,0;3.2999,4.3742,0;.8675,1.5027,0;2.428,2.8742,0;4.6889,1.5001,0;5.7004,-1.3607,0;6.0285,.3597,0;7.023,-2.4878,0;3.819,1.0069,0;5.697,1.3031,0;4.8451,-4.1538,0;-1.4725,3.1448,0;3.9001,6.018,0;4.3999,3.2079,0;0,2.0104,0;3.3029,3.369,0;2.852,-1.0869,0;1.1236,-1.3417,0;-.1598,4.0823,0;-1.4629,-1.1481,0;1.3074,6.2211,0;1.8525,.6702,0;3.7256,-1.3402,0;7.6511,-3.2659,0;4.1089,-4.8305,0;-1.8182,4.0831,0;4.2431,6.9574,0;3.0654,2.1037,0;1.2132,2.441,0;6.8424,2.1734,0;6.3534,2.5902,0;7.8347,-.6951,0;7.3465,-.2776,0;5.5226,2.7445,0;4.9166,2.529,0;7.0089,.7422,0;7.1271,1.3749,0;7.9952,-2.1107,0;8.1129,-1.4784,0;4.9184,-2.0976,0;5.0925,-2.7366,0;7.2019,-1.3433,0;6.6833,-.9285,0;5.8674,-.4999,0;5.1945,.0741,0;6.4239,-3.3765,0;4.0553,.162,0;-.321,-.3833,0;1.3947,4.8496,0;-1.36,.5838,0;2.753,5.2617,0;1.0376,.0273,0;1.067,3.4686,0;4.707,-1.6754,0;-1.3597,1.4149,0;3.7924,4.2878,0;1.3597,1.4149,0;2.1047,2.4928,0;3.5724,1.4419,0;4.0656,.572,0;3.3841,.7603,0;6.1687,1.4689,0;5.2252,1.1373,0;5.5312,1.7748,0;4.5067,-3.7857,0;5.1835,-4.5219,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.4304,6.1895,0;4.3698,5.8466,0;2.4209,-.8337,0;.9521,-1.8113,0;-.4797,4.4666,0;-1.9551,-1.2359,0;1.4789,6.6908,0;2.1735,.2869,0;3.5504,-1.8085,0;7.4711,-3.7325,0;3.6318,-4.6809,0;-2.311,4.168,0;3.922,7.3407,0;
Duplicates	ChEBI186214_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186214_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186214_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186214_s0.sdf