CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180758_s0 (96541)

Formula C₃₈H₆₀O₁₃

MW 724.88

InChIKey CEUOJNPNKKLCDB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 51

Number_Rings 8

Number_Bonds 118

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 22

ONatoms 13

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.78

logP 0.9706

PSA 196.99

MR 181.555

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -599.47795

PM7_Total_Energy_ev -9317.64379

PM7_Electronic_Energy_ev -114749.8082

PM7_Dipole_Debye 3.70957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.515

PM7_LUMO_Energy_ev 0.93

PM7_COSMO_Area_square_ang 624.55

PM7_COSMO_Volue_cubic_ang 861.45

PM7_Electron_Affinity_ev -0.93

PM7_Ionization_Energy_ev 9.515

PM7_Energy_Gap_ev 10.445

PM7_Global_Hardness_ev 5.2225

PM7_Global_Softness_ev 0.19147917663954045

PM7_Chemical_Potential_ev -4.2925

PM7_Electronigativity_ev 4.2925

PM7_Back_Donation_Energy_ev -1.305625

PM7_Electrophilicity_ev 1.7640551699377693

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

SMILES C1=C2CC(CC(C2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CC(C(CO6)C)O)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)OC[C@H]([C@@H](C2)O)C)C)C1)C

InChI 1/C38H60O13/c1-16-14-47-38(13-24(16)40)17(2)28-26(51-38)12-23-21-7-6-19-10-20(39)11-27(37(19,5)22(21)8-9-36(23,28)4)49-35-33(30(43)25(41)15-46-35)50-34-32(45)31(44)29(42)18(3)48-34/h6,16-18,20-35,39-45H,7-15H2,1-5H3

InChI_3D 1S/C38H60O13/c1-16-14-47-38(13-24(16)40)17(2)28-26(51-38)12-23-21-7-6-19-10-20(39)11-27(37(19,5)22(21)8-9-36(23,28)4)49-35-33(30(43)25(41)15-46-35)50-34-32(45)31(44)29(42)18(3)48-34/h6,16-18,20-35,39-45H,7-15H2,1-5H3/t16-,17-,18+,20+,21+,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36+,37-,38+/m1/s1

AuxInfo 1/0/N:34,35,36,38,37,1,3,5,6,4,8,7,9,10,11,16,17,28,2,19,12,13,14,21,22,18,20,15,25,23,24,26,27,29,30,32,31,33,43,44,45,48,46,47,49,39,40,42,50,51,41/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;;;;s3;s5s12;s7s12;;s10;s15;s7s15;s4s8;s8;s9s16;s11;s22;;s24;s24;s23;s25;s26;s27;s2s13s20;s6s14s15;s9s17;s16;s17;s28;s31;s32;s11s30;s10s33;s18s33;s28s29;s19;s21;s22;s23;s24;s25;s26;s20s30;s27s29;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s43;s44;s45;s46;s47;s48;s49;/rC:-6.0452,-4.7792,0;-6.9114,-4.2723,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-6.0259,-1.751,0;-5.1399,-1.2564,0;-3.3293,-3.112,0;-8.6467,-3.2544,0;-1.7445,.0029,0;-.004,-1.0047,0;-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;-.8702,.5038,0;-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;.602,1.6432,0;-3.5491,-.1556,0;-12.5152,3.9777,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-9.7047,-1.9866,0;-.8706,-1.5038,0;-1.76,-2.013,0;-10.3738,2.3078,0;-9.2587,-5.9034,0;-1.9916,1.8473,0;-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;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-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;-2.2368,-.0846,0;-1.915,.4729,0;.4887,-.9194,0;.1661,-1.4749,0;-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;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-7.4532,-2.3707,0;-.5481,.8862,0;-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;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-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;-1.8193,2.3167,0;-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 ChEBI180758_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180758_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180758_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180758_s0.sdf

Formula	C₃₈H₆₀O₁₃
MW	724.88
InChIKey	CEUOJNPNKKLCDB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	51
Number_Rings	8
Number_Bonds	118
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	22
ONatoms	13
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.78
logP	0.9706
PSA	196.99
MR	181.555
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-599.47795
PM7_Total_Energy_ev	-9317.64379
PM7_Electronic_Energy_ev	-114749.8082
PM7_Dipole_Debye	3.70957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.515
PM7_LUMO_Energy_ev	0.93
PM7_COSMO_Area_square_ang	624.55
PM7_COSMO_Volue_cubic_ang	861.45
PM7_Electron_Affinity_ev	-0.93
PM7_Ionization_Energy_ev	9.515
PM7_Energy_Gap_ev	10.445
PM7_Global_Hardness_ev	5.2225
PM7_Global_Softness_ev	0.19147917663954045
PM7_Chemical_Potential_ev	-4.2925
PM7_Electronigativity_ev	4.2925
PM7_Back_Donation_Energy_ev	-1.305625
PM7_Electrophilicity_ev	1.7640551699377693
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{S})-2-[(1~{R},2~{R},4~{S},4'~{R},5'~{R},6~{S},7~{R},8~{R},9~{S},12~{R},13~{S},14~{S},16~{S})-4',16-dihydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydropyran]-14-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	C1=C2CC(CC(C2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CC(C(CO6)C)O)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)OC[C@H]([C@@H](C2)O)C)C)C1)C
InChI	1/C38H60O13/c1-16-14-47-38(13-24(16)40)17(2)28-26(51-38)12-23-21-7-6-19-10-20(39)11-27(37(19,5)22(21)8-9-36(23,28)4)49-35-33(30(43)25(41)15-46-35)50-34-32(45)31(44)29(42)18(3)48-34/h6,16-18,20-35,39-45H,7-15H2,1-5H3
InChI_3D	1S/C38H60O13/c1-16-14-47-38(13-24(16)40)17(2)28-26(51-38)12-23-21-7-6-19-10-20(39)11-27(37(19,5)22(21)8-9-36(23,28)4)49-35-33(30(43)25(41)15-46-35)50-34-32(45)31(44)29(42)18(3)48-34/h6,16-18,20-35,39-45H,7-15H2,1-5H3/t16-,17-,18+,20+,21+,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36+,37-,38+/m1/s1
AuxInfo	1/0/N:34,35,36,38,37,1,3,5,6,4,8,7,9,10,11,16,17,28,2,19,12,13,14,21,22,18,20,15,25,23,24,26,27,29,30,32,31,33,43,44,45,48,46,47,49,39,40,42,50,51,41/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;;;;s3;s5s12;s7s12;;s10;s15;s7s15;s4s8;s8;s9s16;s11;s22;;s24;s24;s23;s25;s26;s27;s2s13s20;s6s14s15;s9s17;s16;s17;s28;s31;s32;s11s30;s10s33;s18s33;s28s29;s19;s21;s22;s23;s24;s25;s26;s20s30;s27s29;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s43;s44;s45;s46;s47;s48;s49;/rC:-6.0452,-4.7792,0;-6.9114,-4.2723,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-6.0259,-1.751,0;-5.1399,-1.2564,0;-3.3293,-3.112,0;-8.6467,-3.2544,0;-1.7445,.0029,0;-.004,-1.0047,0;-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;-.8702,.5038,0;-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;.602,1.6432,0;-3.5491,-.1556,0;-12.5152,3.9777,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-9.7047,-1.9866,0;-.8706,-1.5038,0;-1.76,-2.013,0;-10.3738,2.3078,0;-9.2587,-5.9034,0;-1.9916,1.8473,0;-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;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-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;-2.2368,-.0846,0;-1.915,.4729,0;.4887,-.9194,0;.1661,-1.4749,0;-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;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-7.4532,-2.3707,0;-.5481,.8862,0;-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;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-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;-1.8193,2.3167,0;-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	ChEBI180758_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180758_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180758_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180758_s0.sdf