CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182560_s0 (97617)

Formula C₃₈H₅₈O₁₂

MW 706.87

InChIKey URTQATADKAKTAX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 50

Number_Rings 8

Number_Bonds 115

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 20

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.63

logP 1.9199

PSA 176.76

MR 179.919

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -525.7416

PM7_Total_Energy_ev -8994.35325

PM7_Electronic_Energy_ev -111178.36924

PM7_Dipole_Debye 3.06757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.449

PM7_LUMO_Energy_ev 0.539

PM7_COSMO_Area_square_ang 613.21

PM7_COSMO_Volue_cubic_ang 867.58

PM7_Electron_Affinity_ev -0.539

PM7_Ionization_Energy_ev 9.449

PM7_Energy_Gap_ev 9.988

PM7_Global_Hardness_ev 4.994

PM7_Global_Softness_ev 0.2002402883460152

PM7_Chemical_Potential_ev -4.455

PM7_Electronigativity_ev 4.455

PM7_Back_Donation_Energy_ev -1.2485

PM7_Electrophilicity_ev 1.9870870044052864

OPENEYE_Name (2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{S},3~{R},4~{S},5~{S})-4,5-dihydroxy-2-[(1~{S},2~{S},4~{S},6~{R},7~{S},8~{R},9~{S},12~{R},13~{S},14~{R},16~{R})-16-hydroxy-7,9,13-trimethyl-5'-methylene-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydropyran]-14-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol

SMILES C1=C2CC(CC(C2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(=C)CO6)C)C)C)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)O

Canonical_SMILES O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@@]2(C(=CC[C@@H]3[C@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CCC(=C)CO2)C)C1)C

InChI 1/C38H58O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,18-19,21-35,39-44H,1,7-16H2,2-5H3

InChI_3D 1S/C38H58O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,18-19,21-35,39-44H,1,7-16H2,2-5H3/t18-,19-,21+,22+,23+,24-,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+/m0/s1

AuxInfo 1/0/N:4,35,36,38,37,1,5,7,10,11,9,6,13,12,8,14,3,19,29,2,21,15,16,17,23,20,22,18,26,24,25,27,28,30,31,33,32,34,43,44,47,45,46,48,40,39,42,49,50,41/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s3;s7;;s10;;;;s5;s10s15;s12s15;;s18;s12s18;s6s13;s13;s14;s23;;s25;s25;s24;s26;s27;s28;s2s16s22;s11s17s18;s9s19;s19;s29;s32;s33;s8s34;s14s31;s20s34;s29s30;s21;s23;s24;s25;s26;s27;s22s31;s28s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s43;s44;s45;s46;s47;s48;/rC:-6.0452,-4.7792,0;-6.9114,-4.2723,0;;.8673,.4978,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-.004,-1.0047,0;-.8702,.5038,0;-.8706,-1.5038,0;-6.0259,-1.751,0;-5.1399,-1.2564,0;-3.3293,-3.112,0;-8.6467,-3.2544,0;-10.6923,-1.7998,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-7.7764,-2.7522,0;-11.03,-.8531,0;-10.3801,-.093,0;-9.6703,4.1911,0;-10.6571,4.0286,0;-9.0318,3.4215,0;-9.3959,-.2701,0;-11.0088,3.087,0;-9.3835,2.4798,0;-9.0582,-1.2169,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;-3.5491,-.1556,0;-12.5152,3.9777,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-1.7445,.0029,0;-9.7047,-1.9866,0;-1.76,-2.013,0;-10.3738,2.3078,0;-9.2587,-5.9034,0;-12.1436,.4969,0;-10.0329,.8448,0;-8.1483,5.0548,0;-10.6389,5.7785,0;-7.5228,2.5352,0;-8.4173,-1.9846,0;-9.388,1.4798,0;-6.0488,-5.2792,0;.8686,.9978,0;1.2997,.2466,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;.4887,-.9194,0;.1661,-1.4749,0;-1.1906,.8877,0;-.5481,.8862,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;-5.456,-.869,0;-4.8135,-.8776,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-11.1854,-1.8825,0;-10.6975,-2.2998,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-7.4532,-2.3707,0;-11.4649,-1.0998,0;-10.8112,.1602,0;-9.8369,4.6625,0;-11.1486,4.12,0;-8.7079,3.8024,0;-8.903,-.186,0;-11.3349,2.7079,0;-8.8917,2.3898,0;-8.624,-.9688,0;-3.8074,-.5837,0;-3.2907,.2725,0;-3.9772,.1027,0;-12.2607,4.408,0;-12.7697,3.5473,0;-12.9456,4.2321,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-3.7701,-2.774,0;-3.1694,-1.9745,0;-3.07,-2.6746,0;-9.7515,-5.9877,0;-12.6368,.4142,0;-10.3522,1.2296,0;-8.1446,5.5547,0;-11.0693,6.033,0;-7.0879,2.782,0;

Duplicates ChEBI182560_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182560_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182560_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182560_s0.sdf

Formula	C₃₈H₅₈O₁₂
MW	706.87
InChIKey	URTQATADKAKTAX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	50
Number_Rings	8
Number_Bonds	115
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	20
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.63
logP	1.9199
PSA	176.76
MR	179.919
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-525.7416
PM7_Total_Energy_ev	-8994.35325
PM7_Electronic_Energy_ev	-111178.36924
PM7_Dipole_Debye	3.06757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.449
PM7_LUMO_Energy_ev	0.539
PM7_COSMO_Area_square_ang	613.21
PM7_COSMO_Volue_cubic_ang	867.58
PM7_Electron_Affinity_ev	-0.539
PM7_Ionization_Energy_ev	9.449
PM7_Energy_Gap_ev	9.988
PM7_Global_Hardness_ev	4.994
PM7_Global_Softness_ev	0.2002402883460152
PM7_Chemical_Potential_ev	-4.455
PM7_Electronigativity_ev	4.455
PM7_Back_Donation_Energy_ev	-1.2485
PM7_Electrophilicity_ev	1.9870870044052864
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{S},3~{R},4~{S},5~{S})-4,5-dihydroxy-2-[(1~{S},2~{S},4~{S},6~{R},7~{S},8~{R},9~{S},12~{R},13~{S},14~{R},16~{R})-16-hydroxy-7,9,13-trimethyl-5'-methylene-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydropyran]-14-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	C1=C2CC(CC(C2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(=C)CO6)C)C)C)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)O
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@@]2(C(=CC[C@@H]3[C@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CCC(=C)CO2)C)C1)C
InChI	1/C38H58O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,18-19,21-35,39-44H,1,7-16H2,2-5H3
InChI_3D	1S/C38H58O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,18-19,21-35,39-44H,1,7-16H2,2-5H3/t18-,19-,21+,22+,23+,24-,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+/m0/s1
AuxInfo	1/0/N:4,35,36,38,37,1,5,7,10,11,9,6,13,12,8,14,3,19,29,2,21,15,16,17,23,20,22,18,26,24,25,27,28,30,31,33,32,34,43,44,47,45,46,48,40,39,42,49,50,41/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s3;s7;;s10;;;;s5;s10s15;s12s15;;s18;s12s18;s6s13;s13;s14;s23;;s25;s25;s24;s26;s27;s28;s2s16s22;s11s17s18;s9s19;s19;s29;s32;s33;s8s34;s14s31;s20s34;s29s30;s21;s23;s24;s25;s26;s27;s22s31;s28s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s43;s44;s45;s46;s47;s48;/rC:-6.0452,-4.7792,0;-6.9114,-4.2723,0;;.8673,.4978,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-.004,-1.0047,0;-.8702,.5038,0;-.8706,-1.5038,0;-6.0259,-1.751,0;-5.1399,-1.2564,0;-3.3293,-3.112,0;-8.6467,-3.2544,0;-10.6923,-1.7998,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-7.7764,-2.7522,0;-11.03,-.8531,0;-10.3801,-.093,0;-9.6703,4.1911,0;-10.6571,4.0286,0;-9.0318,3.4215,0;-9.3959,-.2701,0;-11.0088,3.087,0;-9.3835,2.4798,0;-9.0582,-1.2169,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;-3.5491,-.1556,0;-12.5152,3.9777,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-1.7445,.0029,0;-9.7047,-1.9866,0;-1.76,-2.013,0;-10.3738,2.3078,0;-9.2587,-5.9034,0;-12.1436,.4969,0;-10.0329,.8448,0;-8.1483,5.0548,0;-10.6389,5.7785,0;-7.5228,2.5352,0;-8.4173,-1.9846,0;-9.388,1.4798,0;-6.0488,-5.2792,0;.8686,.9978,0;1.2997,.2466,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;.4887,-.9194,0;.1661,-1.4749,0;-1.1906,.8877,0;-.5481,.8862,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;-5.456,-.869,0;-4.8135,-.8776,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-11.1854,-1.8825,0;-10.6975,-2.2998,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-7.4532,-2.3707,0;-11.4649,-1.0998,0;-10.8112,.1602,0;-9.8369,4.6625,0;-11.1486,4.12,0;-8.7079,3.8024,0;-8.903,-.186,0;-11.3349,2.7079,0;-8.8917,2.3898,0;-8.624,-.9688,0;-3.8074,-.5837,0;-3.2907,.2725,0;-3.9772,.1027,0;-12.2607,4.408,0;-12.7697,3.5473,0;-12.9456,4.2321,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-3.7701,-2.774,0;-3.1694,-1.9745,0;-3.07,-2.6746,0;-9.7515,-5.9877,0;-12.6368,.4142,0;-10.3522,1.2296,0;-8.1446,5.5547,0;-11.0693,6.033,0;-7.0879,2.782,0;
Duplicates	ChEBI182560_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182560_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182560_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182560_s0.sdf