CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182690_s0 (97697)

Formula C₃₂H₅₄O₁₃

MW 646.77

InChIKey QIOMMMCQFIBVKA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 102

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 15

ONatoms 13

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.47

logP -0.9044

PSA 218.99

MR 160.81

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -563.06825

PM7_Total_Energy_ev -8497.92075

PM7_Electronic_Energy_ev -91398.61265

PM7_Dipole_Debye 2.9413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev 0.762

PM7_COSMO_Area_square_ang 624.92

PM7_COSMO_Volue_cubic_ang 786.45

PM7_Electron_Affinity_ev -0.762

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 10.297

PM7_Global_Hardness_ev 5.1485

PM7_Global_Softness_ev 0.1942313295134505

PM7_Chemical_Potential_ev -4.3865

PM7_Electronigativity_ev 4.3865

PM7_Back_Donation_Energy_ev -1.287125

PM7_Electrophilicity_ev 1.868639628047004

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(~{E})-5-[(1~{R},4~{a}~{S},5~{S},6~{R},8~{a}~{R})-6-hydroxy-5,8~{a}-dimethyl-2-methylene-5-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]decalin-1-yl]-3-methyl-pent-2-enoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1(=C)CCC2C(C1CCC(=CCOC3C(C(C(C(O3)CO)O)O)O)C)(CCC(C2(C)COC4C(C(C(C(O4)CO)O)O)O)O)C

Canonical_SMILES OC[C@@H]1O[C@H](OC/C=C(/CC[C@@H]2C(=C)CC[C@H]3[C@]2(C)CC[C@H]([C@]3(C)CO[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)O)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C32H54O13/c1-16(10-12-42-29-27(40)25(38)23(36)19(13-33)44-29)5-7-18-17(2)6-8-21-31(18,3)11-9-22(35)32(21,4)15-43-30-28(41)26(39)24(37)20(14-34)45-30/h10,18-30,33-41H,2,5-9,11-15H2,1,3-4H3

InChI_3D 1S/C32H54O13/c1-16(10-12-42-29-27(40)25(38)23(36)19(13-33)44-29)5-7-18-17(2)6-8-21-31(18,3)11-9-22(35)32(21,4)15-43-30-28(41)26(39)24(37)20(14-34)45-30/h10,18-30,33-41H,2,5-9,11-15H2,1,3-4H3/b16-10+/t18-,19+,20+,21+,22-,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-/m1/s1

AuxInfo 1/0/N:24,2,25,26,28,5,29,6,7,3,8,27,30,31,32,4,1,9,18,19,10,11,14,15,12,13,16,17,20,21,22,23,42,43,35,38,39,36,37,40,41,44,45,33,34/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;s5;;s7;s1;s6;s7;;;s12;s13;s12;s13;s14;s15;s16;s17;s8s9s10;s10s11;s4;s22;s23;s3;s4;s9s28;s18;s19;s23;s18s20;s19s21;s11;s12;s13;s14;s15;s16;s17;s30;s31;s20s27;s21s32;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:4.8359,8.7674,0;5.8195,8.5872,0;1.9046,4.3177,0;2.8901,4.4875,0;4.497,9.7143,0;3.5087,9.8999,0;1.5637,7.5984,0;2.5526,7.4202,0;4.1866,8.0063,0;2.8627,9.1293,0;1.2259,8.5457,0;;3.5155,14.5314,0;-.8675,.4975,0;2.5336,14.7207,0;.8675,.4975,0;3.848,13.5882,0;-.8675,1.5027,0;1.8774,13.9592,0;.8675,1.5027,0;3.1918,12.8267,0;3.2004,8.182,0;1.8772,9.3147,0;3.5299,3.7189,0;3.8464,8.9453,0;.3676,10.2,0;1.5589,3.3794,0;3.2358,5.4258,0;3.5816,6.3642,0;-1.4725,3.1448,0;.3472,13.1101,0;2.4907,10.9536,0;0,2.0104,0;2.2032,13.0083,0;-.2948,7.6797,0;1.1236,-1.3417,0;5.2425,14.8144,0;-1.4629,-1.1481,0;3.1567,16.356,0;2.5912,.7997,0;4.9566,12.2341,0;-1.8182,4.0831,0;-.5272,12.6249,0;1.2132,2.441,0;2.8413,11.8902,0;5.9874,8.1162,0;6.1435,8.968,0;1.5848,4.702,0;4.99,9.7976,0;4.5015,10.2143,0;3.6831,10.3685,0;3.0765,10.1514,0;1.0708,7.5144,0;1.5613,7.0984,0;2.3794,6.9512,0;2.9842,7.1677,0;4.618,7.7537,0;2.5379,8.7492,0;.9065,8.9304,0;-.321,-.3833,0;3.5225,15.0313,0;-1.36,.5838,0;2.1041,14.9768,0;1.0376,.0273,0;4.2837,13.8334,0;-1.3597,1.4149,0;1.5618,14.347,0;1.3597,1.4149,0;3.6221,12.5719,0;3.1456,3.399,0;3.9142,4.0388,0;3.8498,3.3346,0;4.2281,8.6223,0;3.4648,9.2683,0;4.1694,9.327,0;.6206,10.6313,0;.1147,9.7688,0;-.0636,10.453,0;2.0281,3.2065,0;1.0898,3.5522,0;3.705,5.253,0;2.7667,5.5987,0;3.1124,6.537,0;4.0507,6.1913,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.1046,13.5473,0;.5898,12.6729,0;2.959,10.7783,0;2.0224,11.1289,0;-.7263,7.9323,0;.9521,-1.8113,0;5.4192,15.2821,0;-1.9551,-1.2359,0;2.8411,16.7438,0;2.9122,.4164,0;5.45,12.315,0;-2.311,4.168,0;-.9559,12.8822,0;

Duplicates ChEBI182690_s0;ChEBI183572

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182690_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182690_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182690_s0.sdf

Formula	C₃₂H₅₄O₁₃
MW	646.77
InChIKey	QIOMMMCQFIBVKA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	102
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	15
ONatoms	13
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.47
logP	-0.9044
PSA	218.99
MR	160.81
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-563.06825
PM7_Total_Energy_ev	-8497.92075
PM7_Electronic_Energy_ev	-91398.61265
PM7_Dipole_Debye	2.9413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	0.762
PM7_COSMO_Area_square_ang	624.92
PM7_COSMO_Volue_cubic_ang	786.45
PM7_Electron_Affinity_ev	-0.762
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	10.297
PM7_Global_Hardness_ev	5.1485
PM7_Global_Softness_ev	0.1942313295134505
PM7_Chemical_Potential_ev	-4.3865
PM7_Electronigativity_ev	4.3865
PM7_Back_Donation_Energy_ev	-1.287125
PM7_Electrophilicity_ev	1.868639628047004
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(~{E})-5-[(1~{R},4~{a}~{S},5~{S},6~{R},8~{a}~{R})-6-hydroxy-5,8~{a}-dimethyl-2-methylene-5-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]decalin-1-yl]-3-methyl-pent-2-enoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(=C)CCC2C(C1CCC(=CCOC3C(C(C(C(O3)CO)O)O)O)C)(CCC(C2(C)COC4C(C(C(C(O4)CO)O)O)O)O)C
Canonical_SMILES	OC[C@@H]1O[C@H](OC/C=C(/CC[C@@H]2C(=C)CC[C@H]3[C@]2(C)CC[C@H]([C@]3(C)CO[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)O)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C32H54O13/c1-16(10-12-42-29-27(40)25(38)23(36)19(13-33)44-29)5-7-18-17(2)6-8-21-31(18,3)11-9-22(35)32(21,4)15-43-30-28(41)26(39)24(37)20(14-34)45-30/h10,18-30,33-41H,2,5-9,11-15H2,1,3-4H3
InChI_3D	1S/C32H54O13/c1-16(10-12-42-29-27(40)25(38)23(36)19(13-33)44-29)5-7-18-17(2)6-8-21-31(18,3)11-9-22(35)32(21,4)15-43-30-28(41)26(39)24(37)20(14-34)45-30/h10,18-30,33-41H,2,5-9,11-15H2,1,3-4H3/b16-10+/t18-,19+,20+,21+,22-,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-/m1/s1
AuxInfo	1/0/N:24,2,25,26,28,5,29,6,7,3,8,27,30,31,32,4,1,9,18,19,10,11,14,15,12,13,16,17,20,21,22,23,42,43,35,38,39,36,37,40,41,44,45,33,34/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;s5;;s7;s1;s6;s7;;;s12;s13;s12;s13;s14;s15;s16;s17;s8s9s10;s10s11;s4;s22;s23;s3;s4;s9s28;s18;s19;s23;s18s20;s19s21;s11;s12;s13;s14;s15;s16;s17;s30;s31;s20s27;s21s32;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:4.8359,8.7674,0;5.8195,8.5872,0;1.9046,4.3177,0;2.8901,4.4875,0;4.497,9.7143,0;3.5087,9.8999,0;1.5637,7.5984,0;2.5526,7.4202,0;4.1866,8.0063,0;2.8627,9.1293,0;1.2259,8.5457,0;;3.5155,14.5314,0;-.8675,.4975,0;2.5336,14.7207,0;.8675,.4975,0;3.848,13.5882,0;-.8675,1.5027,0;1.8774,13.9592,0;.8675,1.5027,0;3.1918,12.8267,0;3.2004,8.182,0;1.8772,9.3147,0;3.5299,3.7189,0;3.8464,8.9453,0;.3676,10.2,0;1.5589,3.3794,0;3.2358,5.4258,0;3.5816,6.3642,0;-1.4725,3.1448,0;.3472,13.1101,0;2.4907,10.9536,0;0,2.0104,0;2.2032,13.0083,0;-.2948,7.6797,0;1.1236,-1.3417,0;5.2425,14.8144,0;-1.4629,-1.1481,0;3.1567,16.356,0;2.5912,.7997,0;4.9566,12.2341,0;-1.8182,4.0831,0;-.5272,12.6249,0;1.2132,2.441,0;2.8413,11.8902,0;5.9874,8.1162,0;6.1435,8.968,0;1.5848,4.702,0;4.99,9.7976,0;4.5015,10.2143,0;3.6831,10.3685,0;3.0765,10.1514,0;1.0708,7.5144,0;1.5613,7.0984,0;2.3794,6.9512,0;2.9842,7.1677,0;4.618,7.7537,0;2.5379,8.7492,0;.9065,8.9304,0;-.321,-.3833,0;3.5225,15.0313,0;-1.36,.5838,0;2.1041,14.9768,0;1.0376,.0273,0;4.2837,13.8334,0;-1.3597,1.4149,0;1.5618,14.347,0;1.3597,1.4149,0;3.6221,12.5719,0;3.1456,3.399,0;3.9142,4.0388,0;3.8498,3.3346,0;4.2281,8.6223,0;3.4648,9.2683,0;4.1694,9.327,0;.6206,10.6313,0;.1147,9.7688,0;-.0636,10.453,0;2.0281,3.2065,0;1.0898,3.5522,0;3.705,5.253,0;2.7667,5.5987,0;3.1124,6.537,0;4.0507,6.1913,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.1046,13.5473,0;.5898,12.6729,0;2.959,10.7783,0;2.0224,11.1289,0;-.7263,7.9323,0;.9521,-1.8113,0;5.4192,15.2821,0;-1.9551,-1.2359,0;2.8411,16.7438,0;2.9122,.4164,0;5.45,12.315,0;-2.311,4.168,0;-.9559,12.8822,0;
Duplicates	ChEBI182690_s0;ChEBI183572
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182690_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182690_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182690_s0.sdf