CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185435_s0 (100064)

Formula C₃₂H₅₂O₁₃

MW 644.76

InChIKey DQBCTTXPKJBNHF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 100

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 14

ONatoms 13

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.41

logP -0.3486

PSA 215.83

MR 159.848

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -564.78785

PM7_Total_Energy_ev -8471.28539

PM7_Electronic_Energy_ev -94519.3912

PM7_Dipole_Debye 1.90582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.548

PM7_LUMO_Energy_ev 0.572

PM7_COSMO_Area_square_ang 584.15

PM7_COSMO_Volue_cubic_ang 782.06

PM7_Electron_Affinity_ev -0.572

PM7_Ionization_Energy_ev 9.548

PM7_Energy_Gap_ev 10.12

PM7_Global_Hardness_ev 5.06

PM7_Global_Softness_ev 0.1976284584980237

PM7_Chemical_Potential_ev -4.488

PM7_Electronigativity_ev 4.488

PM7_Back_Donation_Energy_ev -1.265

PM7_Electrophilicity_ev 1.9903304347826087

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{R},4~{a}~{R},5~{R},8~{a}~{S})-1,4~{a}-dimethyl-6-methylene-5-[(~{Z})-3-methyl-5-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-pent-3-enyl]decalin-1-carboxylate

SMILES C1(=C)CCC2C(CCCC2(C1CCC(=CCOC3C(C(C(C(O3)CO)O)O)O)C)C)(C(=O)OC4C(C(C(C(O4)CO)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)CCC[C@@]3(C)C(=O)O[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)/C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C32H52O13/c1-16(10-13-42-28-26(39)24(37)22(35)19(14-33)43-28)6-8-18-17(2)7-9-21-31(18,3)11-5-12-32(21,4)30(41)45-29-27(40)25(38)23(36)20(15-34)44-29/h10,18-29,33-40H,2,5-9,11-15H2,1,3-4H3

InChI_3D 1S/C32H52O13/c1-16(10-13-42-28-26(39)24(37)22(35)19(14-33)43-28)6-8-18-17(2)7-9-21-31(18,3)11-5-12-32(21,4)30(41)45-29-27(40)25(38)23(36)20(15-34)44-29/h10,18-29,33-40H,2,5-9,11-15H2,1,3-4H3/b16-10-/t18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,31-,32-/m1/s1

AuxInfo 1/0/N:25,2,27,26,8,29,6,30,7,3,10,9,28,32,31,4,1,11,20,19,12,16,15,14,13,18,17,22,21,5,24,23,43,42,39,38,37,36,41,40,33,45,35,34,44/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s1;s6;;s8;s8;s1;s7;;;s13;s14;s13;s14;s15;s16;s17;s18;s5s9s12;s10s11s12;s4;s23;s24;s3;s4;s11s29;s19;s20;d5;s19s21;s20s22;s13;s14;s15;s16;s17;s18;s31;s32;s5s21;s22s28;s2;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s36;s37;s38;s39;s40;s41;s42;s43;/rC:1.1949,7.8606,0;1.2015,9.6106,0;4.3377,11.0461,0;3.3523,10.8756,0;.5734,3.2096,0;.3227,7.3598,0;.3145,6.3543,0;2.9231,4.846,0;2.0503,4.3464,0;2.924,5.8509,0;2.0587,7.3558,0;1.187,5.8545,0;;6.2389,15.3654,0;-.8675,.4975,0;7.1068,14.8686,0;.8675,.4975,0;5.3718,14.8672,0;-.8675,1.5027,0;7.1076,13.8634,0;.8675,1.5027,0;5.3726,13.862,0;1.1784,4.8517,0;2.0598,6.3541,0;2.7119,11.6436,0;-.543,5.1663,0;1.1944,6.8553,0;4.6826,11.9848,0;3.0074,9.937,0;2.6624,8.9984,0;-2.5903,1.1954,0;7.7139,12.2218,0;-.412,3.0398,0;0,2.0104,0;6.2405,13.355,0;1.1236,-1.3417,0;5.1142,16.7062,0;-1.4629,-1.1481,0;7.7008,16.5147,0;2.5912,.7997,0;3.6483,14.5636,0;-3.5748,1.0198,0;8.0603,11.2837,0;1.2132,2.441,0;5.0276,12.9234,0;.7695,9.8622,0;1.6355,9.8589,0;4.6579,10.6621,0;.1537,7.8304,0;-.1703,7.2761,0;-.1776,6.4433,0;.1432,5.8845,0;3.0928,4.3757,0;3.4157,4.932,0;1.728,3.9641,0;2.3705,3.9624,0;3.4162,5.7632,0;3.0963,6.3203,0;2.551,7.2684,0;1.6184,5.6019,0;-.321,-.3833,0;6.5596,15.749,0;-1.36,.5838,0;7.5993,14.7826,0;1.0376,.0273,0;5.2013,15.3372,0;-1.0404,1.9719,0;7.5997,13.9516,0;1.3597,1.4149,0;4.8803,13.9494,0;3.096,11.9638,0;2.3279,11.3234,0;2.3917,12.0277,0;-.4532,5.6582,0;-.6329,4.6744,0;-1.0349,5.2562,0;.9438,6.4226,0;1.445,7.2879,0;.7617,7.1058,0;4.2133,12.1572,0;5.1519,11.8123,0;3.4767,9.7645,0;2.538,10.1095,0;2.1931,9.1708,0;3.1317,8.8259,0;-2.5025,.7032,0;-2.6781,1.6877,0;8.1829,12.395,0;7.2448,12.0485,0;.9521,-1.8113,0;5.2853,17.176,0;-1.9551,-1.2359,0;8.193,16.6028,0;2.9122,.4164,0;3.327,14.9467,0;-3.7449,.5497,0;8.5531,11.1992,0;

Duplicates ChEBI185435_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185435_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185435_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185435_s0.sdf

Formula	C₃₂H₅₂O₁₃
MW	644.76
InChIKey	DQBCTTXPKJBNHF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	100
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	14
ONatoms	13
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.41
logP	-0.3486
PSA	215.83
MR	159.848
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-564.78785
PM7_Total_Energy_ev	-8471.28539
PM7_Electronic_Energy_ev	-94519.3912
PM7_Dipole_Debye	1.90582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.548
PM7_LUMO_Energy_ev	0.572
PM7_COSMO_Area_square_ang	584.15
PM7_COSMO_Volue_cubic_ang	782.06
PM7_Electron_Affinity_ev	-0.572
PM7_Ionization_Energy_ev	9.548
PM7_Energy_Gap_ev	10.12
PM7_Global_Hardness_ev	5.06
PM7_Global_Softness_ev	0.1976284584980237
PM7_Chemical_Potential_ev	-4.488
PM7_Electronigativity_ev	4.488
PM7_Back_Donation_Energy_ev	-1.265
PM7_Electrophilicity_ev	1.9903304347826087
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{R},4~{a}~{R},5~{R},8~{a}~{S})-1,4~{a}-dimethyl-6-methylene-5-[(~{Z})-3-methyl-5-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-pent-3-enyl]decalin-1-carboxylate
SMILES	C1(=C)CCC2C(CCCC2(C1CCC(=CCOC3C(C(C(C(O3)CO)O)O)O)C)C)(C(=O)OC4C(C(C(C(O4)CO)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)CCC[C@@]3(C)C(=O)O[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)/C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C32H52O13/c1-16(10-13-42-28-26(39)24(37)22(35)19(14-33)43-28)6-8-18-17(2)7-9-21-31(18,3)11-5-12-32(21,4)30(41)45-29-27(40)25(38)23(36)20(15-34)44-29/h10,18-29,33-40H,2,5-9,11-15H2,1,3-4H3
InChI_3D	1S/C32H52O13/c1-16(10-13-42-28-26(39)24(37)22(35)19(14-33)43-28)6-8-18-17(2)7-9-21-31(18,3)11-5-12-32(21,4)30(41)45-29-27(40)25(38)23(36)20(15-34)44-29/h10,18-29,33-40H,2,5-9,11-15H2,1,3-4H3/b16-10-/t18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,31-,32-/m1/s1
AuxInfo	1/0/N:25,2,27,26,8,29,6,30,7,3,10,9,28,32,31,4,1,11,20,19,12,16,15,14,13,18,17,22,21,5,24,23,43,42,39,38,37,36,41,40,33,45,35,34,44/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s1;s6;;s8;s8;s1;s7;;;s13;s14;s13;s14;s15;s16;s17;s18;s5s9s12;s10s11s12;s4;s23;s24;s3;s4;s11s29;s19;s20;d5;s19s21;s20s22;s13;s14;s15;s16;s17;s18;s31;s32;s5s21;s22s28;s2;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s36;s37;s38;s39;s40;s41;s42;s43;/rC:1.1949,7.8606,0;1.2015,9.6106,0;4.3377,11.0461,0;3.3523,10.8756,0;.5734,3.2096,0;.3227,7.3598,0;.3145,6.3543,0;2.9231,4.846,0;2.0503,4.3464,0;2.924,5.8509,0;2.0587,7.3558,0;1.187,5.8545,0;;6.2389,15.3654,0;-.8675,.4975,0;7.1068,14.8686,0;.8675,.4975,0;5.3718,14.8672,0;-.8675,1.5027,0;7.1076,13.8634,0;.8675,1.5027,0;5.3726,13.862,0;1.1784,4.8517,0;2.0598,6.3541,0;2.7119,11.6436,0;-.543,5.1663,0;1.1944,6.8553,0;4.6826,11.9848,0;3.0074,9.937,0;2.6624,8.9984,0;-2.5903,1.1954,0;7.7139,12.2218,0;-.412,3.0398,0;0,2.0104,0;6.2405,13.355,0;1.1236,-1.3417,0;5.1142,16.7062,0;-1.4629,-1.1481,0;7.7008,16.5147,0;2.5912,.7997,0;3.6483,14.5636,0;-3.5748,1.0198,0;8.0603,11.2837,0;1.2132,2.441,0;5.0276,12.9234,0;.7695,9.8622,0;1.6355,9.8589,0;4.6579,10.6621,0;.1537,7.8304,0;-.1703,7.2761,0;-.1776,6.4433,0;.1432,5.8845,0;3.0928,4.3757,0;3.4157,4.932,0;1.728,3.9641,0;2.3705,3.9624,0;3.4162,5.7632,0;3.0963,6.3203,0;2.551,7.2684,0;1.6184,5.6019,0;-.321,-.3833,0;6.5596,15.749,0;-1.36,.5838,0;7.5993,14.7826,0;1.0376,.0273,0;5.2013,15.3372,0;-1.0404,1.9719,0;7.5997,13.9516,0;1.3597,1.4149,0;4.8803,13.9494,0;3.096,11.9638,0;2.3279,11.3234,0;2.3917,12.0277,0;-.4532,5.6582,0;-.6329,4.6744,0;-1.0349,5.2562,0;.9438,6.4226,0;1.445,7.2879,0;.7617,7.1058,0;4.2133,12.1572,0;5.1519,11.8123,0;3.4767,9.7645,0;2.538,10.1095,0;2.1931,9.1708,0;3.1317,8.8259,0;-2.5025,.7032,0;-2.6781,1.6877,0;8.1829,12.395,0;7.2448,12.0485,0;.9521,-1.8113,0;5.2853,17.176,0;-1.9551,-1.2359,0;8.193,16.6028,0;2.9122,.4164,0;3.327,14.9467,0;-3.7449,.5497,0;8.5531,11.1992,0;
Duplicates	ChEBI185435_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185435_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185435_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185435_s0.sdf