CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188258_s0 (102608)

Formula C₃₈H₆₂O₁₃

MW 726.9

InChIKey FOCICMJCJFCWOL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 51

Number_Rings 8

Number_Bonds 120

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 23

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 2.53

logP 1.0505

PSA 196.99

MR 182.029

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -583.75958

PM7_Total_Energy_ev -9343.49758

PM7_Electronic_Energy_ev -124265.91168

PM7_Dipole_Debye 2.18691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.78

PM7_LUMO_Energy_ev 0.903

PM7_COSMO_Area_square_ang 595.73

PM7_COSMO_Volue_cubic_ang 883.77

PM7_Electron_Affinity_ev -0.903

PM7_Ionization_Energy_ev 9.78

PM7_Energy_Gap_ev 10.683

PM7_Global_Hardness_ev 5.3415

PM7_Global_Softness_ev 0.18721332958906675

PM7_Chemical_Potential_ev -4.4385

PM7_Electronigativity_ev 4.4385

PM7_Back_Donation_Energy_ev -1.335375

PM7_Electrophilicity_ev 1.8440777169334457

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S})-2-[(2~{S},3~{S},4~{S},5~{S},6~{S})-2-[(1~{R},2~{S},3'~{S},4~{S},5'~{S},6~{R},7~{R},8~{S},9~{S},12~{R},13~{S},16~{R},18~{R},19~{S})-3',16-dihydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-19-yl]oxy-3,5-dihydroxy-6-methyl-tetrahydropyran-4-yl]oxytetrahydropyran-3,4,5-triol

SMILES C1CC2(C(CC3C2C(C4(O3)C(CC(CO4)C)O)C)C5C1C6(CCC(CC6C(C5)OC7C(C(C(C(O7)C)O)OC8C(C(C(CO8)O)O)O)O)O)C)C

Canonical_SMILES O[C@@H]1CC[C@@]2([C@@H](C1)[C@@H](O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)O)C[C@@H]1[C@H]2CC[C@]2([C@H]1C[C@H]1[C@H]2[C@@H](C)[C@]2(O1)OC[C@H](C[C@@H]2O)C)C)C

InChI 1/C38H62O13/c1-16-10-27(41)38(47-14-16)17(2)28-26(51-38)13-22-20-12-25(23-11-19(39)6-8-36(23,4)21(20)7-9-37(22,28)5)49-35-32(45)33(29(42)18(3)48-35)50-34-31(44)30(43)24(40)15-46-34/h16-35,39-45H,6-15H2,1-5H3

InChI_3D 1S/C38H62O13/c1-16-10-27(41)38(47-14-16)17(2)28-26(51-38)13-22-20-12-25(23-11-19(39)6-8-36(23,4)21(20)7-9-37(22,28)5)49-35-32(45)33(29(42)18(3)48-35)50-34-31(44)30(43)24(40)15-46-34/h16-35,39-45H,6-15H2,1-5H3/t16-,17+,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-,32-,33-,34+,35+,36-,37-,38+/m0/s1

AuxInfo 1/0/N:34,35,36,37,38,2,1,4,3,8,7,6,5,9,10,16,17,28,19,13,11,12,14,22,20,18,21,15,25,23,26,27,24,29,30,31,32,33,43,45,44,47,46,48,49,39,40,42,50,51,41/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;;s1;s5;s6s11s12;s7;;s8s9;s15;s5s15;s2s7;s6s14;s8;s10;s22;;s24;s23;s24;s25;s26;s27;s4s11s14;s3s12s15;s17s21;s16;s17;s28;s31;s32;s10s29;s9s33;s18s33;s28s30;s19;s21;s22;s23;s25;s26;s27;s20s30;s24s29;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;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:-6.0259,-1.751,0;-8.6467,-3.2544,0;-5.1399,-1.2564,0;-7.7764,-2.7522,0;-3.3293,-3.112,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-.004,-1.0047,0;-.8702,.5038,0;-2.6333,-11.7387,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-5.1627,-3.278,0;-6.9114,-4.2723,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-6.0452,-4.7792,0;-.8706,-1.5038,0;-3.2907,-12.4992,0;-4.2723,-12.3083,0;-2.9778,-8.0302,0;-2.3239,-7.2736,0;-4.6033,-11.3647,0;-3.9611,-7.8479,0;-2.6567,-6.3251,0;-3.946,-10.6042,0;-4.2939,-6.8994,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-3.5491,-.1556,0;-.9293,-6.0447,0;-7.7747,-3.7576,0;-5.1422,-2.2612,0;-2.9577,-10.7873,0;-1.7445,.0029,0;-1.76,-2.013,0;-3.6433,-6.1332,0;-9.2587,-5.9034,0;.2528,-2.8456,0;-3.9164,-14.1335,0;-5.9997,-12.5886,0;-1.2174,-8.6293,0;-5.7098,-10.0088,0;-5.6877,-8.1334,0;-4.9307,-6.1284,0;-3.5939,-9.6682,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-5.456,-.869,0;-4.8135,-.8776,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-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;-2.3183,-12.127,0;-2.1958,-11.4968,0;-6.4654,-2.5091,0;-4.2399,-3.2821,0;-5.5978,-3.5243,0;-6.4769,-4.0248,0;-2.8029,-1.4869,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-6.3692,-5.16,0;-1.1924,-1.8865,0;-2.8616,-12.7559,0;-4.2801,-12.8083,0;-2.548,-8.2857,0;-1.8878,-7.0291,0;-5.0394,-11.6091,0;-3.966,-8.3479,0;-2.6489,-5.8251,0;-4.3758,-10.3487,0;-4.7293,-7.1452,0;.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;-.8492,-6.5382,0;-.4358,-5.9646,0;-1.0094,-5.5512,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-5.3861,-1.8247,0;-4.8984,-2.6977,0;-5.5787,-2.505,0;-9.7515,-5.9877,0;.0813,-3.3153,0;-3.6014,-14.5218,0;-6.1771,-13.0561,0;-.7238,-8.5492,0;-6.2033,-10.0889,0;-5.8637,-8.6014,0;

Duplicates ChEBI188258_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188258_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188258_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188258_s0.sdf

Formula	C₃₈H₆₂O₁₃
MW	726.9
InChIKey	FOCICMJCJFCWOL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	51
Number_Rings	8
Number_Bonds	120
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	23
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	2.53
logP	1.0505
PSA	196.99
MR	182.029
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-583.75958
PM7_Total_Energy_ev	-9343.49758
PM7_Electronic_Energy_ev	-124265.91168
PM7_Dipole_Debye	2.18691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.78
PM7_LUMO_Energy_ev	0.903
PM7_COSMO_Area_square_ang	595.73
PM7_COSMO_Volue_cubic_ang	883.77
PM7_Electron_Affinity_ev	-0.903
PM7_Ionization_Energy_ev	9.78
PM7_Energy_Gap_ev	10.683
PM7_Global_Hardness_ev	5.3415
PM7_Global_Softness_ev	0.18721332958906675
PM7_Chemical_Potential_ev	-4.4385
PM7_Electronigativity_ev	4.4385
PM7_Back_Donation_Energy_ev	-1.335375
PM7_Electrophilicity_ev	1.8440777169334457
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S})-2-[(2~{S},3~{S},4~{S},5~{S},6~{S})-2-[(1~{R},2~{S},3'~{S},4~{S},5'~{S},6~{R},7~{R},8~{S},9~{S},12~{R},13~{S},16~{R},18~{R},19~{S})-3',16-dihydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-19-yl]oxy-3,5-dihydroxy-6-methyl-tetrahydropyran-4-yl]oxytetrahydropyran-3,4,5-triol
SMILES	C1CC2(C(CC3C2C(C4(O3)C(CC(CO4)C)O)C)C5C1C6(CCC(CC6C(C5)OC7C(C(C(C(O7)C)O)OC8C(C(C(CO8)O)O)O)O)O)C)C
Canonical_SMILES	O[C@@H]1CC[C@@]2([C@@H](C1)[C@@H](O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)O)C[C@@H]1[C@H]2CC[C@]2([C@H]1C[C@H]1[C@H]2[C@@H](C)[C@]2(O1)OC[C@H](C[C@@H]2O)C)C)C
InChI	1/C38H62O13/c1-16-10-27(41)38(47-14-16)17(2)28-26(51-38)13-22-20-12-25(23-11-19(39)6-8-36(23,4)21(20)7-9-37(22,28)5)49-35-32(45)33(29(42)18(3)48-35)50-34-31(44)30(43)24(40)15-46-34/h16-35,39-45H,6-15H2,1-5H3
InChI_3D	1S/C38H62O13/c1-16-10-27(41)38(47-14-16)17(2)28-26(51-38)13-22-20-12-25(23-11-19(39)6-8-36(23,4)21(20)7-9-37(22,28)5)49-35-32(45)33(29(42)18(3)48-35)50-34-31(44)30(43)24(40)15-46-34/h16-35,39-45H,6-15H2,1-5H3/t16-,17+,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-,32-,33-,34+,35+,36-,37-,38+/m0/s1
AuxInfo	1/0/N:34,35,36,37,38,2,1,4,3,8,7,6,5,9,10,16,17,28,19,13,11,12,14,22,20,18,21,15,25,23,26,27,24,29,30,31,32,33,43,45,44,47,46,48,49,39,40,42,50,51,41/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;;s1;s5;s6s11s12;s7;;s8s9;s15;s5s15;s2s7;s6s14;s8;s10;s22;;s24;s23;s24;s25;s26;s27;s4s11s14;s3s12s15;s17s21;s16;s17;s28;s31;s32;s10s29;s9s33;s18s33;s28s30;s19;s21;s22;s23;s25;s26;s27;s20s30;s24s29;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;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:-6.0259,-1.751,0;-8.6467,-3.2544,0;-5.1399,-1.2564,0;-7.7764,-2.7522,0;-3.3293,-3.112,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-.004,-1.0047,0;-.8702,.5038,0;-2.6333,-11.7387,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-5.1627,-3.278,0;-6.9114,-4.2723,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-6.0452,-4.7792,0;-.8706,-1.5038,0;-3.2907,-12.4992,0;-4.2723,-12.3083,0;-2.9778,-8.0302,0;-2.3239,-7.2736,0;-4.6033,-11.3647,0;-3.9611,-7.8479,0;-2.6567,-6.3251,0;-3.946,-10.6042,0;-4.2939,-6.8994,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-3.5491,-.1556,0;-.9293,-6.0447,0;-7.7747,-3.7576,0;-5.1422,-2.2612,0;-2.9577,-10.7873,0;-1.7445,.0029,0;-1.76,-2.013,0;-3.6433,-6.1332,0;-9.2587,-5.9034,0;.2528,-2.8456,0;-3.9164,-14.1335,0;-5.9997,-12.5886,0;-1.2174,-8.6293,0;-5.7098,-10.0088,0;-5.6877,-8.1334,0;-4.9307,-6.1284,0;-3.5939,-9.6682,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-5.456,-.869,0;-4.8135,-.8776,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-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;-2.3183,-12.127,0;-2.1958,-11.4968,0;-6.4654,-2.5091,0;-4.2399,-3.2821,0;-5.5978,-3.5243,0;-6.4769,-4.0248,0;-2.8029,-1.4869,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-6.3692,-5.16,0;-1.1924,-1.8865,0;-2.8616,-12.7559,0;-4.2801,-12.8083,0;-2.548,-8.2857,0;-1.8878,-7.0291,0;-5.0394,-11.6091,0;-3.966,-8.3479,0;-2.6489,-5.8251,0;-4.3758,-10.3487,0;-4.7293,-7.1452,0;.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;-.8492,-6.5382,0;-.4358,-5.9646,0;-1.0094,-5.5512,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-5.3861,-1.8247,0;-4.8984,-2.6977,0;-5.5787,-2.505,0;-9.7515,-5.9877,0;.0813,-3.3153,0;-3.6014,-14.5218,0;-6.1771,-13.0561,0;-.7238,-8.5492,0;-6.2033,-10.0889,0;-5.8637,-8.6014,0;
Duplicates	ChEBI188258_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188258_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188258_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188258_s0.sdf