CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182586_s0 (97634)

Formula C₂₇H₄₀O₅

MW 444.61

InChIKey LXLRCWVAWYFQIU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.8637

PSA 75.99

MR 122.957

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.69137

PM7_Total_Energy_ev -5334.04914

PM7_Electronic_Energy_ev -57942.6564

PM7_Dipole_Debye 5.33694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.424

PM7_LUMO_Energy_ev 0.227

PM7_COSMO_Area_square_ang 396.65

PM7_COSMO_Volue_cubic_ang 555.67

PM7_Electron_Affinity_ev -0.227

PM7_Ionization_Energy_ev 9.424

PM7_Energy_Gap_ev 9.651

PM7_Global_Hardness_ev 4.8255

PM7_Global_Softness_ev 0.2072324111491037

PM7_Chemical_Potential_ev -4.5985

PM7_Electronigativity_ev 4.5985

PM7_Back_Donation_Energy_ev -1.206375

PM7_Electrophilicity_ev 2.191089239457051

OPENEYE_Name (1~{R},2~{S},4~{S},5'~{S},6~{S},7~{S},8~{R},9~{R},13~{R},15~{R},16~{R},18~{S})-15,16-dihydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-11-ene-6,2'-tetrahydropyran]-10-one

SMILES C1=C2C(CCC3C2(CC(C(C3)O)O)C)C4CC5C(C4(C1=O)C)C(C6(O5)CCC(CO6)C)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@@](C1=CC2=O)(C)C[C@H]([C@@H](C3)O)O)C

InChI 1/C27H40O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h11,14-17,19-22,24,28-29H,5-10,12-13H2,1-4H3

InChI_3D 1S/C27H40O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h11,14-17,19-22,24,28-29H,5-10,12-13H2,1-4H3/t14-,15-,16-,17-,19-,20+,21+,22-,24-,25+,26-,27-/m0/s1

AuxInfo 1/0/N:24,25,26,27,5,4,6,7,9,8,1,10,11,16,17,13,12,2,14,19,20,18,3,15,21,22,23,31,32,28,29,30/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s6;;;;;s2s4;s5s9;s8s12;;s6s11;s15;s8s15;s9;s10s19;s2s10s13;s3s14s15;s7s17;s16;s17;s21;s22;d3;s11s23;s18s23;s19;s20;s1;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;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s31;s32;/rC:-6.0259,-1.751,0;-6.0335,-2.761,0;-5.1399,-1.2564,0;-5.1676,-4.2826,0;-6.0452,-4.7792,0;-.004,-1.0047,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-7.7865,-4.7675,0;-7.7764,-2.7522,0;-.8702,.5038,0;-5.1627,-3.278,0;-6.9114,-4.2723,0;-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;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-3.5491,-.1556,0;-6.0412,-3.7662,0;-5.7739,-.8799,0;-5.1265,-.2565,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.2587,-5.9034,0;-10.3712,-3.5523,0;-6.4561,-1.4963,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;.4887,-.9194,0;.1661,-1.4749,0;-.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;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-1.1906,.8877,0;-.5481,.8862,0;-5.1569,-2.778,0;-7.3426,-4.0192,0;-4.2399,-3.2821,0;-2.8029,-1.4869,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-8.8168,-2.7842,0;.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;-6.2927,-4.1983,0;-5.7897,-3.3341,0;-5.6091,-4.0177,0;-5.5185,-.45,0;-6.0292,-1.3098,0;-6.2038,-.6246,0;-9.7515,-5.9877,0;-10.6912,-3.1682,0;

Duplicates ChEBI182586_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182586_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182586_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182586_s0.sdf

Formula	C₂₇H₄₀O₅
MW	444.61
InChIKey	LXLRCWVAWYFQIU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.8637
PSA	75.99
MR	122.957
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.69137
PM7_Total_Energy_ev	-5334.04914
PM7_Electronic_Energy_ev	-57942.6564
PM7_Dipole_Debye	5.33694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.424
PM7_LUMO_Energy_ev	0.227
PM7_COSMO_Area_square_ang	396.65
PM7_COSMO_Volue_cubic_ang	555.67
PM7_Electron_Affinity_ev	-0.227
PM7_Ionization_Energy_ev	9.424
PM7_Energy_Gap_ev	9.651
PM7_Global_Hardness_ev	4.8255
PM7_Global_Softness_ev	0.2072324111491037
PM7_Chemical_Potential_ev	-4.5985
PM7_Electronigativity_ev	4.5985
PM7_Back_Donation_Energy_ev	-1.206375
PM7_Electrophilicity_ev	2.191089239457051
OPENEYE_Name	(1~{R},2~{S},4~{S},5'~{S},6~{S},7~{S},8~{R},9~{R},13~{R},15~{R},16~{R},18~{S})-15,16-dihydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-11-ene-6,2'-tetrahydropyran]-10-one
SMILES	C1=C2C(CCC3C2(CC(C(C3)O)O)C)C4CC5C(C4(C1=O)C)C(C6(O5)CCC(CO6)C)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@@](C1=CC2=O)(C)C[C@H]([C@@H](C3)O)O)C
InChI	1/C27H40O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h11,14-17,19-22,24,28-29H,5-10,12-13H2,1-4H3
InChI_3D	1S/C27H40O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h11,14-17,19-22,24,28-29H,5-10,12-13H2,1-4H3/t14-,15-,16-,17-,19-,20+,21+,22-,24-,25+,26-,27-/m0/s1
AuxInfo	1/0/N:24,25,26,27,5,4,6,7,9,8,1,10,11,16,17,13,12,2,14,19,20,18,3,15,21,22,23,31,32,28,29,30/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s6;;;;;s2s4;s5s9;s8s12;;s6s11;s15;s8s15;s9;s10s19;s2s10s13;s3s14s15;s7s17;s16;s17;s21;s22;d3;s11s23;s18s23;s19;s20;s1;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;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s31;s32;/rC:-6.0259,-1.751,0;-6.0335,-2.761,0;-5.1399,-1.2564,0;-5.1676,-4.2826,0;-6.0452,-4.7792,0;-.004,-1.0047,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-7.7865,-4.7675,0;-7.7764,-2.7522,0;-.8702,.5038,0;-5.1627,-3.278,0;-6.9114,-4.2723,0;-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;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-3.5491,-.1556,0;-6.0412,-3.7662,0;-5.7739,-.8799,0;-5.1265,-.2565,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.2587,-5.9034,0;-10.3712,-3.5523,0;-6.4561,-1.4963,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;.4887,-.9194,0;.1661,-1.4749,0;-.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;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-1.1906,.8877,0;-.5481,.8862,0;-5.1569,-2.778,0;-7.3426,-4.0192,0;-4.2399,-3.2821,0;-2.8029,-1.4869,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-8.8168,-2.7842,0;.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;-6.2927,-4.1983,0;-5.7897,-3.3341,0;-5.6091,-4.0177,0;-5.5185,-.45,0;-6.0292,-1.3098,0;-6.2038,-.6246,0;-9.7515,-5.9877,0;-10.6912,-3.1682,0;
Duplicates	ChEBI182586_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182586_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182586_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182586_s0.sdf