CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3862 (1527)

Formula C₂₇H₄₄O₅

MW 448.64

InChIKey ZUAUXYWVXMTADI-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 13

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 3.89

logP 3.8795

PSA 79.15

MR 124.43

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.14538

PM7_Total_Energy_ev -5388.61671

PM7_Electronic_Energy_ev -56181.21756

PM7_Dipole_Debye 2.85098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.696

PM7_LUMO_Energy_ev 2.432

PM7_COSMO_Area_square_ang 432.63

PM7_COSMO_Volue_cubic_ang 570.6

PM7_Electron_Affinity_ev -2.432

PM7_Ionization_Energy_ev 9.696

PM7_Energy_Gap_ev 12.128

PM7_Global_Hardness_ev 6.064

PM7_Global_Softness_ev 0.16490765171503957

PM7_Chemical_Potential_ev -3.632

PM7_Electronigativity_ev 3.632

PM7_Back_Donation_Energy_ev -1.516

PM7_Electrophilicity_ev 1.0876833773087071

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

SMILES C1CC2(C(CC3C2C(C4(O3)CCC(CO4)C)C)C5C1C6(C(CC(CC6(CC5)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]1CC[C@]3([C@]([C@H]1CC2)(C)[C@H](O)C[C@@H](C3)O)O)C

InChI 1/C27H44O5/c1-15-5-10-27(31-14-15)16(2)23-21(32-27)12-20-18-6-9-26(30)13-17(28)11-22(29)25(26,4)19(18)7-8-24(20,23)3/h15-23,28-30H,5-14H2,1-4H3

InChI_3D 1S/C27H44O5/c1-15-5-10-27(31-14-15)16(2)23-21(32-27)12-20-18-6-9-26(30)13-17(28)11-22(29)25(26,4)19(18)7-8-24(20,23)3/h15-23,28-30H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1

AuxInfo 1/0/N:24,25,26,27,3,2,1,4,5,6,8,7,9,10,15,16,18,11,12,13,17,19,14,20,21,22,23,30,31,32,28,29/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;;s2;s1s11;s7s11;;s3s10;s14;s7s14;s8s9;s8;s4s13s14;s12s19;s5s9s21;s6s16;s15;s16;s20;s21;s10s23;s17s23;s18;s19;s22;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;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;s32;/rC:-6.0259,-1.751,0;-5.1676,-4.2826,0;-.004,-1.0047,0;-5.1399,-1.2564,0;-6.0452,-4.7792,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-8.6467,-3.2544,0;-7.7865,-4.7675,0;-.8702,.5038,0;-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;-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;-3.4698,-2.3742,0;-7.7747,-3.7576,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.2587,-5.9034,0;-8.8979,-1.4088,0;-6.0425,-3.7774,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;.4887,-.9194,0;.1661,-1.4749,0;-5.456,-.869,0;-4.8135,-.8776,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-1.1906,.8877,0;-.5481,.8862,0;-4.7317,-3.5314,0;-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;.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;-3.1694,-1.9745,0;-3.7701,-2.774,0;-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;-8.7257,-.9394,0;-6.0395,-3.2774,0;

Duplicates ChEBI3862

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3862.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3862.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3862.sdf

Formula	C₂₇H₄₄O₅
MW	448.64
InChIKey	ZUAUXYWVXMTADI-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	13
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	3.89
logP	3.8795
PSA	79.15
MR	124.43
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.14538
PM7_Total_Energy_ev	-5388.61671
PM7_Electronic_Energy_ev	-56181.21756
PM7_Dipole_Debye	2.85098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.696
PM7_LUMO_Energy_ev	2.432
PM7_COSMO_Area_square_ang	432.63
PM7_COSMO_Volue_cubic_ang	570.6
PM7_Electron_Affinity_ev	-2.432
PM7_Ionization_Energy_ev	9.696
PM7_Energy_Gap_ev	12.128
PM7_Global_Hardness_ev	6.064
PM7_Global_Softness_ev	0.16490765171503957
PM7_Chemical_Potential_ev	-3.632
PM7_Electronigativity_ev	3.632
PM7_Back_Donation_Energy_ev	-1.516
PM7_Electrophilicity_ev	1.0876833773087071
OPENEYE_Name	(1~{S},2~{S},4~{S},5'~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},14~{R},16~{S},18~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-14,16,18-triol
SMILES	C1CC2(C(CC3C2C(C4(O3)CCC(CO4)C)C)C5C1C6(C(CC(CC6(CC5)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]1CC[C@]3([C@]([C@H]1CC2)(C)[C@H](O)C[C@@H](C3)O)O)C
InChI	1/C27H44O5/c1-15-5-10-27(31-14-15)16(2)23-21(32-27)12-20-18-6-9-26(30)13-17(28)11-22(29)25(26,4)19(18)7-8-24(20,23)3/h15-23,28-30H,5-14H2,1-4H3
InChI_3D	1S/C27H44O5/c1-15-5-10-27(31-14-15)16(2)23-21(32-27)12-20-18-6-9-26(30)13-17(28)11-22(29)25(26,4)19(18)7-8-24(20,23)3/h15-23,28-30H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1
AuxInfo	1/0/N:24,25,26,27,3,2,1,4,5,6,8,7,9,10,15,16,18,11,12,13,17,19,14,20,21,22,23,30,31,32,28,29/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;;s2;s1s11;s7s11;;s3s10;s14;s7s14;s8s9;s8;s4s13s14;s12s19;s5s9s21;s6s16;s15;s16;s20;s21;s10s23;s17s23;s18;s19;s22;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;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;s32;/rC:-6.0259,-1.751,0;-5.1676,-4.2826,0;-.004,-1.0047,0;-5.1399,-1.2564,0;-6.0452,-4.7792,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-8.6467,-3.2544,0;-7.7865,-4.7675,0;-.8702,.5038,0;-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;-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;-3.4698,-2.3742,0;-7.7747,-3.7576,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.2587,-5.9034,0;-8.8979,-1.4088,0;-6.0425,-3.7774,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;.4887,-.9194,0;.1661,-1.4749,0;-5.456,-.869,0;-4.8135,-.8776,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-1.1906,.8877,0;-.5481,.8862,0;-4.7317,-3.5314,0;-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;.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;-3.1694,-1.9745,0;-3.7701,-2.774,0;-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;-8.7257,-.9394,0;-6.0395,-3.2774,0;
Duplicates	ChEBI3862
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3862.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3862.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3862.sdf