CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191630_s0 (105407)

Formula C₃₂H₅₄O₁₂

MW 630.77

InChIKey HILPXFUUVMCHIZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 101

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 14

ONatoms 12

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.92

logP 0.1232

PSA 198.76

MR 159.648

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -540.64184

PM7_Total_Energy_ev -8202.9599

PM7_Electronic_Energy_ev -97803.83253

PM7_Dipole_Debye 4.15983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.558

PM7_LUMO_Energy_ev 0.761

PM7_COSMO_Area_square_ang 545.49

PM7_COSMO_Volue_cubic_ang 778.16

PM7_Electron_Affinity_ev -0.761

PM7_Ionization_Energy_ev 9.558

PM7_Energy_Gap_ev 10.319

PM7_Global_Hardness_ev 5.1595

PM7_Global_Softness_ev 0.19381723035177828

PM7_Chemical_Potential_ev -4.3985

PM7_Electronigativity_ev 4.3985

PM7_Back_Donation_Energy_ev -1.289875

PM7_Electrophilicity_ev 1.8748718141292762

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(~{Z})-5-[(1~{R},4~{a}~{S},6~{R},8~{a}~{R})-5,5,8~{a}-trimethyl-2-methylene-6-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-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)C)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)CC[C@H](C3(C)C)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/C32H54O12/c1-16(11-13-41-29-27(39)25(37)23(35)19(14-33)42-29)6-8-18-17(2)7-9-21-31(3,4)22(10-12-32(18,21)5)44-30-28(40)26(38)24(36)20(15-34)43-30/h11,18-30,33-40H,2,6-10,12-15H2,1,3-5H3

InChI_3D 1S/C32H54O12/c1-16(11-13-41-29-27(39)25(37)23(35)19(14-33)42-29)6-8-18-17(2)7-9-21-31(3,4)22(10-12-32(18,21)5)44-30-28(40)26(38)24(36)20(15-34)43-30/h11,18-30,33-40H,2,6-10,12-15H2,1,3-5H3/b16-11-/t18-,19+,20+,21-,22-,23+,24+,25+,26+,27+,28+,29+,30-,32-/m1/s1

AuxInfo 1/0/N:24,2,26,27,25,29,5,30,6,7,3,8,28,32,31,4,1,9,19,18,10,11,15,14,13,12,17,16,21,20,23,22,42,41,38,37,36,35,40,39,44,34,33,43/E:(3,4)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;s5;;s7;s1;s6;s7;;;s12;s13;s12;s13;s14;s15;s16;s17;s8s9s10;s10s11;s4;s22;s23;s23;s3;s4;s9s29;s18;s19;s18s20;s19s21;s12;s13;s14;s15;s16;s17;s31;s32;s11s20;s21s28;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.1769,5.8749,0;5.6965,6.7427,0;7.7669,4.6147,0;7.1272,5.3833,0;3.3076,6.3806,0;2.4322,5.8858,0;2.4276,2.8725,0;3.2987,3.3734,0;4.1707,4.8744,0;2.4347,4.8803,0;1.5589,3.3794,0;;12.4585,5.1235,0;-.8675,.4975,0;12.4613,4.1235,0;.8675,.4975,0;11.594,5.6261,0;-.8675,1.5027,0;11.5907,3.621,0;.8675,1.5027,0;10.7234,5.1236,0;3.3033,4.3734,0;1.5615,4.3871,0;7.473,6.3216,0;3.3055,5.3734,0;.9747,6.0358,0;-.1634,4.0915,0;8.7524,4.7843,0;6.1417,5.2137,0;5.1562,5.044,0;-1.2132,2.441,0;10.4709,2.2761,0;0,2.0104,0;10.7173,4.1185,0;1.1236,-1.3417,0;13.0588,6.7673,0;-1.4629,-1.1481,0;14.1842,4.4305,0;2.5912,.7997,0;10.4706,6.9679,0;-1.5589,3.3794,0;9.8311,1.5076,0;1.2132,2.441,0;9.7379,4.954,0;5.6989,7.2427,0;6.1284,6.4906,0;7.594,4.1455,0;3.631,6.762,0;2.9889,6.7659,0;2.2637,6.3565,0;1.9397,5.7997,0;2.1048,2.4907,0;2.7479,2.4886,0;3.4684,2.9031,0;3.7914,3.4584,0;4.3408,4.4042,0;2.4312,4.3803,0;1.0668,3.4678,0;-.321,-.3833,0;12.951,5.0371,0;-1.36,.5838,0;12.6327,3.6538,0;1.0376,.0273,0;11.9162,6.0085,0;-1.3597,1.4149,0;11.9128,3.2386,0;1.3597,1.4149,0;10.5534,5.5939,0;7.9422,6.1487,0;7.0039,6.4945,0;7.6459,6.7908,0;3.8055,5.3723,0;2.8055,5.3745,0;3.3066,5.8734,0;.5037,5.8681,0;1.4458,6.2034,0;.8071,6.5068,0;-.2478,4.5844,0;-.0789,3.5987,0;-.6562,4.0071,0;8.6675,5.2771,0;8.8372,4.2916,0;6.0569,5.7064,0;6.2265,4.7209,0;5.241,4.5513,0;5.0714,5.5368,0;-1.6824,2.2682,0;-.744,2.6139,0;10.8552,1.9562,0;10.0867,2.5961,0;.9521,-1.8113,0;13.5513,6.8536,0;-1.9551,-1.2359,0;14.5062,4.0481,0;2.9122,.4164,0;10.6421,7.4376,0;-2.0517,3.4643,0;10.0039,1.0385,0;

Duplicates ChEBI191630_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191630_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191630_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191630_s0.sdf

Formula	C₃₂H₅₄O₁₂
MW	630.77
InChIKey	HILPXFUUVMCHIZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	101
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	14
ONatoms	12
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.92
logP	0.1232
PSA	198.76
MR	159.648
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-540.64184
PM7_Total_Energy_ev	-8202.9599
PM7_Electronic_Energy_ev	-97803.83253
PM7_Dipole_Debye	4.15983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.558
PM7_LUMO_Energy_ev	0.761
PM7_COSMO_Area_square_ang	545.49
PM7_COSMO_Volue_cubic_ang	778.16
PM7_Electron_Affinity_ev	-0.761
PM7_Ionization_Energy_ev	9.558
PM7_Energy_Gap_ev	10.319
PM7_Global_Hardness_ev	5.1595
PM7_Global_Softness_ev	0.19381723035177828
PM7_Chemical_Potential_ev	-4.3985
PM7_Electronigativity_ev	4.3985
PM7_Back_Donation_Energy_ev	-1.289875
PM7_Electrophilicity_ev	1.8748718141292762
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(~{Z})-5-[(1~{R},4~{a}~{S},6~{R},8~{a}~{R})-5,5,8~{a}-trimethyl-2-methylene-6-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-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)C)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)CC[C@H](C3(C)C)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/C32H54O12/c1-16(11-13-41-29-27(39)25(37)23(35)19(14-33)42-29)6-8-18-17(2)7-9-21-31(3,4)22(10-12-32(18,21)5)44-30-28(40)26(38)24(36)20(15-34)43-30/h11,18-30,33-40H,2,6-10,12-15H2,1,3-5H3
InChI_3D	1S/C32H54O12/c1-16(11-13-41-29-27(39)25(37)23(35)19(14-33)42-29)6-8-18-17(2)7-9-21-31(3,4)22(10-12-32(18,21)5)44-30-28(40)26(38)24(36)20(15-34)43-30/h11,18-30,33-40H,2,6-10,12-15H2,1,3-5H3/b16-11-/t18-,19+,20+,21-,22-,23+,24+,25+,26+,27+,28+,29+,30-,32-/m1/s1
AuxInfo	1/0/N:24,2,26,27,25,29,5,30,6,7,3,8,28,32,31,4,1,9,19,18,10,11,15,14,13,12,17,16,21,20,23,22,42,41,38,37,36,35,40,39,44,34,33,43/E:(3,4)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;s5;;s7;s1;s6;s7;;;s12;s13;s12;s13;s14;s15;s16;s17;s8s9s10;s10s11;s4;s22;s23;s23;s3;s4;s9s29;s18;s19;s18s20;s19s21;s12;s13;s14;s15;s16;s17;s31;s32;s11s20;s21s28;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.1769,5.8749,0;5.6965,6.7427,0;7.7669,4.6147,0;7.1272,5.3833,0;3.3076,6.3806,0;2.4322,5.8858,0;2.4276,2.8725,0;3.2987,3.3734,0;4.1707,4.8744,0;2.4347,4.8803,0;1.5589,3.3794,0;;12.4585,5.1235,0;-.8675,.4975,0;12.4613,4.1235,0;.8675,.4975,0;11.594,5.6261,0;-.8675,1.5027,0;11.5907,3.621,0;.8675,1.5027,0;10.7234,5.1236,0;3.3033,4.3734,0;1.5615,4.3871,0;7.473,6.3216,0;3.3055,5.3734,0;.9747,6.0358,0;-.1634,4.0915,0;8.7524,4.7843,0;6.1417,5.2137,0;5.1562,5.044,0;-1.2132,2.441,0;10.4709,2.2761,0;0,2.0104,0;10.7173,4.1185,0;1.1236,-1.3417,0;13.0588,6.7673,0;-1.4629,-1.1481,0;14.1842,4.4305,0;2.5912,.7997,0;10.4706,6.9679,0;-1.5589,3.3794,0;9.8311,1.5076,0;1.2132,2.441,0;9.7379,4.954,0;5.6989,7.2427,0;6.1284,6.4906,0;7.594,4.1455,0;3.631,6.762,0;2.9889,6.7659,0;2.2637,6.3565,0;1.9397,5.7997,0;2.1048,2.4907,0;2.7479,2.4886,0;3.4684,2.9031,0;3.7914,3.4584,0;4.3408,4.4042,0;2.4312,4.3803,0;1.0668,3.4678,0;-.321,-.3833,0;12.951,5.0371,0;-1.36,.5838,0;12.6327,3.6538,0;1.0376,.0273,0;11.9162,6.0085,0;-1.3597,1.4149,0;11.9128,3.2386,0;1.3597,1.4149,0;10.5534,5.5939,0;7.9422,6.1487,0;7.0039,6.4945,0;7.6459,6.7908,0;3.8055,5.3723,0;2.8055,5.3745,0;3.3066,5.8734,0;.5037,5.8681,0;1.4458,6.2034,0;.8071,6.5068,0;-.2478,4.5844,0;-.0789,3.5987,0;-.6562,4.0071,0;8.6675,5.2771,0;8.8372,4.2916,0;6.0569,5.7064,0;6.2265,4.7209,0;5.241,4.5513,0;5.0714,5.5368,0;-1.6824,2.2682,0;-.744,2.6139,0;10.8552,1.9562,0;10.0867,2.5961,0;.9521,-1.8113,0;13.5513,6.8536,0;-1.9551,-1.2359,0;14.5062,4.0481,0;2.9122,.4164,0;10.6421,7.4376,0;-2.0517,3.4643,0;10.0039,1.0385,0;
Duplicates	ChEBI191630_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191630_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191630_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191630_s0.sdf