CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186718 (101217)

Formula C₂₇H₄₄O₅

MW 448.64

InChIKey SRTGQBIWSBCVSM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 14

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 3.7354

PSA 79.15

MR 124.392

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.12988

PM7_Total_Energy_ev -5388.82202

PM7_Electronic_Energy_ev -55974.65365

PM7_Dipole_Debye 3.11957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.734

PM7_LUMO_Energy_ev 2.004

PM7_COSMO_Area_square_ang 432.43

PM7_COSMO_Volue_cubic_ang 568.76

PM7_Electron_Affinity_ev -2.004

PM7_Ionization_Energy_ev 9.734

PM7_Energy_Gap_ev 11.738

PM7_Global_Hardness_ev 5.869

PM7_Global_Softness_ev 0.17038677798602828

PM7_Chemical_Potential_ev -3.865

PM7_Electronigativity_ev 3.865

PM7_Back_Donation_Energy_ev -1.46725

PM7_Electrophilicity_ev 1.2726380132901687

OPENEYE_Name (1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},14~{S},15~{R},16~{S},18~{R})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-14,15,16-triol

SMILES C1CC2C(CCC3(C2CC4C3C(C5(O4)CCC(CO5)C)C)C)C6(C1CC(C(C6O)O)O)C

Canonical_SMILES C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)[C@H](O)[C@@H]([C@H](C3)O)O)C

InChI 1/C27H44O5/c1-14-7-10-27(31-13-14)15(2)22-21(32-27)12-19-17-6-5-16-11-20(28)23(29)24(30)26(16,4)18(17)8-9-25(19,22)3/h14-24,28-30H,5-13H2,1-4H3

InChI_3D 1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)22-21(32-27)12-19-17-6-5-16-11-20(28)23(29)24(30)26(16,4)18(17)8-9-25(19,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20+,21+,22+,23-,24-,25+,26+,27-/m1/s1

AuxInfo 1/0/N:24,25,26,27,1,2,4,3,5,6,8,7,9,15,16,10,11,12,13,18,17,14,19,20,21,22,23,30,31,32,28,29/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;;s1s8;s2;s3s11;s7s11;;s4s9;s14;s7s14;s8;s18;s19;s5s13s14;s10s12s20;s6s16;s15;s16;s21;s22;s9s23;s17s23;s18;s19;s20;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;s32;/rC:-6.0452,-4.7792,0;-5.1676,-4.2826,0;-6.0259,-1.751,0;-.004,-1.0047,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-7.7865,-4.7675,0;-.8702,.5038,0;-6.9114,-4.2723,0;-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;-8.6467,-3.2544,0;-7.7764,-2.7522,0;-4.2692,-1.7735,0;-6.9055,-3.2632,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-3.4698,-2.3742,0;-7.7747,-3.7576,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.2587,-5.9034,0;-10.3712,-3.5523,0;-8.8979,-1.4088,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-5.456,-.869,0;-4.8135,-.8776,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-1.1906,.8877,0;-.5481,.8862,0;-6.4769,-4.0248,0;-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;-8.8168,-2.7842,0;-7.4532,-2.3707,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-3.7701,-2.774,0;-3.1694,-1.9745,0;-3.07,-2.6746,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-9.7515,-5.9877,0;-10.6912,-3.1682,0;-8.7257,-.9394,0;

Duplicates ChEBI186718

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186718.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186718.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186718.sdf

Formula	C₂₇H₄₄O₅
MW	448.64
InChIKey	SRTGQBIWSBCVSM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	14
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	3.7354
PSA	79.15
MR	124.392
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.12988
PM7_Total_Energy_ev	-5388.82202
PM7_Electronic_Energy_ev	-55974.65365
PM7_Dipole_Debye	3.11957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.734
PM7_LUMO_Energy_ev	2.004
PM7_COSMO_Area_square_ang	432.43
PM7_COSMO_Volue_cubic_ang	568.76
PM7_Electron_Affinity_ev	-2.004
PM7_Ionization_Energy_ev	9.734
PM7_Energy_Gap_ev	11.738
PM7_Global_Hardness_ev	5.869
PM7_Global_Softness_ev	0.17038677798602828
PM7_Chemical_Potential_ev	-3.865
PM7_Electronigativity_ev	3.865
PM7_Back_Donation_Energy_ev	-1.46725
PM7_Electrophilicity_ev	1.2726380132901687
OPENEYE_Name	(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},14~{S},15~{R},16~{S},18~{R})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-14,15,16-triol
SMILES	C1CC2C(CCC3(C2CC4C3C(C5(O4)CCC(CO5)C)C)C)C6(C1CC(C(C6O)O)O)C
Canonical_SMILES	C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)[C@H](O)[C@@H]([C@H](C3)O)O)C
InChI	1/C27H44O5/c1-14-7-10-27(31-13-14)15(2)22-21(32-27)12-19-17-6-5-16-11-20(28)23(29)24(30)26(16,4)18(17)8-9-25(19,22)3/h14-24,28-30H,5-13H2,1-4H3
InChI_3D	1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)22-21(32-27)12-19-17-6-5-16-11-20(28)23(29)24(30)26(16,4)18(17)8-9-25(19,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20+,21+,22+,23-,24-,25+,26+,27-/m1/s1
AuxInfo	1/0/N:24,25,26,27,1,2,4,3,5,6,8,7,9,15,16,10,11,12,13,18,17,14,19,20,21,22,23,30,31,32,28,29/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;;s1s8;s2;s3s11;s7s11;;s4s9;s14;s7s14;s8;s18;s19;s5s13s14;s10s12s20;s6s16;s15;s16;s21;s22;s9s23;s17s23;s18;s19;s20;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;s32;/rC:-6.0452,-4.7792,0;-5.1676,-4.2826,0;-6.0259,-1.751,0;-.004,-1.0047,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-7.7865,-4.7675,0;-.8702,.5038,0;-6.9114,-4.2723,0;-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;-8.6467,-3.2544,0;-7.7764,-2.7522,0;-4.2692,-1.7735,0;-6.9055,-3.2632,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-3.4698,-2.3742,0;-7.7747,-3.7576,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.2587,-5.9034,0;-10.3712,-3.5523,0;-8.8979,-1.4088,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-5.456,-.869,0;-4.8135,-.8776,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-1.1906,.8877,0;-.5481,.8862,0;-6.4769,-4.0248,0;-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;-8.8168,-2.7842,0;-7.4532,-2.3707,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-3.7701,-2.774,0;-3.1694,-1.9745,0;-3.07,-2.6746,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-9.7515,-5.9877,0;-10.6912,-3.1682,0;-8.7257,-.9394,0;
Duplicates	ChEBI186718
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186718.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186718.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186718.sdf