CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185828 (100417)

Formula C₂₇H₄₄O₆

MW 464.64

InChIKey JASYOPOIUHUBJK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 14

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 2.8503

PSA 99.38

MR 125.592

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.04132

PM7_Total_Energy_ev -5684.26313

PM7_Electronic_Energy_ev -59157.719

PM7_Dipole_Debye 3.441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.836

PM7_LUMO_Energy_ev 2.122

PM7_COSMO_Area_square_ang 440.09

PM7_COSMO_Volue_cubic_ang 580.67

PM7_Electron_Affinity_ev -2.122

PM7_Ionization_Energy_ev 9.836

PM7_Energy_Gap_ev 11.958

PM7_Global_Hardness_ev 5.979

PM7_Global_Softness_ev 0.16725204883759826

PM7_Chemical_Potential_ev -3.857

PM7_Electronigativity_ev 3.857

PM7_Back_Donation_Energy_ev -1.49475

PM7_Electrophilicity_ev 1.2440582873390198

OPENEYE_Name (1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},15~{R},16~{R},18~{R},19~{R})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-15,16,18,19-tetrol

SMILES C1CC2(C(CC3C2C(C4(O3)CCC(CO4)C)C)C5C1C6(CC(C(CC6(C(C5)O)O)O)O)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]1C[C@@H](O)[C@@]3([C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)O)C

InChI 1/C27H44O6/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)12-20(29)19(28)11-25(26,4)17(16)6-7-24(18,23)3/h14-23,28-31H,5-13H2,1-4H3

InChI_3D 1S/C27H44O6/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)12-20(29)19(28)11-25(26,4)17(16)6-7-24(18,23)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21+,22-,23+,24+,25-,26+,27-/m1/s1

AuxInfo 1/0/N:24,25,26,27,2,1,3,4,6,5,7,8,9,14,15,12,10,11,18,19,16,17,13,20,21,22,23,31,32,30,33,28,29/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;s1;s5;s6s10s11;;s2s9;s13;s5s13;s6;s7;s8s18;s3s11s13;s7s10;s8s17s21;s4s15;s14;s15;s20;s21;s9s23;s16s23;s17;s18;s19;s22;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;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;s32;s33;/rC:-6.0259,-1.751,0;-.004,-1.0047,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-5.1676,-4.2826,0;-7.7764,-2.7522,0;-7.7865,-4.7675,0;-.8702,.5038,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-5.1627,-3.278,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-6.0452,-4.7792,0;-8.6467,-3.2544,0;-8.6518,-4.262,0;-4.2692,-1.7735,0;-6.9055,-3.2632,0;-6.9114,-4.2723,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-5.1422,-2.2612,0;-7.7747,-3.7576,0;-1.7445,.0029,0;-1.76,-2.013,0;-4.9307,-6.1284,0;-10.3712,-3.5523,0;-9.2587,-5.9034,0;-6.9241,-6.0223,0;-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;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-1.1906,.8877,0;-.5481,.8862,0;-6.0368,-3.261,0;-4.2399,-3.2821,0;-5.5978,-3.5243,0;-2.8029,-1.4869,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-6.3692,-5.16,0;-8.8168,-2.7842,0;-9.1438,-4.1727,0;.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;-4.8984,-2.6977,0;-5.3861,-1.8247,0;-5.5787,-2.505,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-5.1054,-6.5969,0;-10.6912,-3.1682,0;-9.7515,-5.9877,0;-6.4929,-6.2754,0;

Duplicates ChEBI185828;ChEBI186138

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185828.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185828.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185828.sdf

Formula	C₂₇H₄₄O₆
MW	464.64
InChIKey	JASYOPOIUHUBJK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	14
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	2.8503
PSA	99.38
MR	125.592
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.04132
PM7_Total_Energy_ev	-5684.26313
PM7_Electronic_Energy_ev	-59157.719
PM7_Dipole_Debye	3.441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.836
PM7_LUMO_Energy_ev	2.122
PM7_COSMO_Area_square_ang	440.09
PM7_COSMO_Volue_cubic_ang	580.67
PM7_Electron_Affinity_ev	-2.122
PM7_Ionization_Energy_ev	9.836
PM7_Energy_Gap_ev	11.958
PM7_Global_Hardness_ev	5.979
PM7_Global_Softness_ev	0.16725204883759826
PM7_Chemical_Potential_ev	-3.857
PM7_Electronigativity_ev	3.857
PM7_Back_Donation_Energy_ev	-1.49475
PM7_Electrophilicity_ev	1.2440582873390198
OPENEYE_Name	(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},15~{R},16~{R},18~{R},19~{R})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-15,16,18,19-tetrol
SMILES	C1CC2(C(CC3C2C(C4(O3)CCC(CO4)C)C)C5C1C6(CC(C(CC6(C(C5)O)O)O)O)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]1C[C@@H](O)[C@@]3([C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)O)C
InChI	1/C27H44O6/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)12-20(29)19(28)11-25(26,4)17(16)6-7-24(18,23)3/h14-23,28-31H,5-13H2,1-4H3
InChI_3D	1S/C27H44O6/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)12-20(29)19(28)11-25(26,4)17(16)6-7-24(18,23)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21+,22-,23+,24+,25-,26+,27-/m1/s1
AuxInfo	1/0/N:24,25,26,27,2,1,3,4,6,5,7,8,9,14,15,12,10,11,18,19,16,17,13,20,21,22,23,31,32,30,33,28,29/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;s1;s5;s6s10s11;;s2s9;s13;s5s13;s6;s7;s8s18;s3s11s13;s7s10;s8s17s21;s4s15;s14;s15;s20;s21;s9s23;s16s23;s17;s18;s19;s22;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;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;s32;s33;/rC:-6.0259,-1.751,0;-.004,-1.0047,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-5.1676,-4.2826,0;-7.7764,-2.7522,0;-7.7865,-4.7675,0;-.8702,.5038,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-5.1627,-3.278,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-6.0452,-4.7792,0;-8.6467,-3.2544,0;-8.6518,-4.262,0;-4.2692,-1.7735,0;-6.9055,-3.2632,0;-6.9114,-4.2723,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-5.1422,-2.2612,0;-7.7747,-3.7576,0;-1.7445,.0029,0;-1.76,-2.013,0;-4.9307,-6.1284,0;-10.3712,-3.5523,0;-9.2587,-5.9034,0;-6.9241,-6.0223,0;-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;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-1.1906,.8877,0;-.5481,.8862,0;-6.0368,-3.261,0;-4.2399,-3.2821,0;-5.5978,-3.5243,0;-2.8029,-1.4869,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-6.3692,-5.16,0;-8.8168,-2.7842,0;-9.1438,-4.1727,0;.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;-4.8984,-2.6977,0;-5.3861,-1.8247,0;-5.5787,-2.505,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-5.1054,-6.5969,0;-10.6912,-3.1682,0;-9.7515,-5.9877,0;-6.4929,-6.2754,0;
Duplicates	ChEBI185828;ChEBI186138
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185828.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185828.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185828.sdf