CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193434_s0 (106776)

Formula C₂₆H₃₆O₈

MW 476.57

InChIKey BIKUIZPELKRTDU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.11

logP 0.4518

PSA 136.68

MR 121.421

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.89823

PM7_Total_Energy_ev -6042.2253

PM7_Electronic_Energy_ev -59764.25217

PM7_Dipole_Debye 3.67661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev -0.075

PM7_COSMO_Area_square_ang 429.91

PM7_COSMO_Volue_cubic_ang 559.64

PM7_Electron_Affinity_ev 0.075

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 9.176

PM7_Global_Hardness_ev 4.588

PM7_Global_Softness_ev 0.21795989537925023

PM7_Chemical_Potential_ev -4.663

PM7_Electronigativity_ev 4.663

PM7_Back_Donation_Energy_ev -1.147

PM7_Electrophilicity_ev 2.369613012205754

OPENEYE_Name (1~{S},3'~{S},4~{R},4'~{S},5'~{S},6~{S},7~{R},8~{R},12~{R},13~{S},14~{R},16~{R})-3',4',14,16-tetrahydroxy-7-(hydroxymethyl)-5',13-dimethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-2(9),18-diene-6,2'-tetrahydropyran]-3-one

SMILES C1=C2CC(CC(C2(C3CCC4=C(C3C1)C(=O)C5C4C(C6(O5)C(C(C(CO6)C)O)O)CO)C)O)O

Canonical_SMILES OC[C@H]1[C@@H]2C3=C(C(=O)[C@@H]2O[C@]21OC[C@@H]([C@@H]([C@@H]2O)O)C)[C@@H]1[C@@H](CC3)[C@]2(C)[C@H](O)C[C@@H](CC2=CC1)O

InChI 1/C26H36O8/c1-11-10-33-26(24(32)21(11)30)17(9-27)20-15-5-6-16-14(19(15)22(31)23(20)34-26)4-3-12-7-13(28)8-18(29)25(12,16)2/h3,11,13-14,16-18,20-21,23-24,27-30,32H,4-10H2,1-2H3

InChI_3D 1S/C26H36O8/c1-11-10-33-26(24(32)21(11)30)17(9-27)20-15-5-6-16-14(19(15)22(31)23(20)34-26)4-3-12-7-13(28)8-18(29)25(12,16)2/h3,11,13-14,16-18,20-21,23-24,27-30,32H,4-10H2,1-2H3/t11-,13+,14-,16+,17-,18+,20-,21-,23+,24-,25+,26-/m0/s1

AuxInfo 1/0/N:24,25,1,6,8,9,7,10,26,11,16,3,18,12,4,15,17,19,2,13,20,5,14,21,22,23,34,30,31,32,27,33,28,29/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;s4;s8;;;s2s6;s4;s5s13;s9s12;s11;s13;s7s10;s10;s16;s20;s3s15s19;s17s21;s16;s22;s17;d5;s11s23;s14s23;s18;s19;s20;s21;s26;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s30;s31;s32;s33;s34;/rC:-6.0452,-4.7792,0;-4.2854,-2.7842,0;-6.9114,-4.2723,0;-4.2692,-1.7735,0;-3.3293,-3.112,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-5.1399,-1.2564,0;-6.0259,-1.751,0;-8.6467,-3.2544,0;-.004,-1.0047,0;-5.1627,-3.278,0;-3.3028,-1.4767,0;-2.7262,-2.3054,0;-6.0335,-2.761,0;;-2.6929,-.6723,0;-8.6518,-4.262,0;-7.7764,-2.7522,0;-.8702,.5038,0;-1.7445,.0029,0;-6.9055,-3.2632,0;-1.7408,-1,0;.602,1.6432,0;-7.7747,-3.7576,0;-3.5491,-.1556,0;-3.0345,-4.0676,0;-.8706,-1.5038,0;-1.76,-2.013,0;-9.2587,-5.9034,0;-8.8979,-1.4088,0;-1.9916,1.8473,0;-2.0856,.9429,0;-4.4052,.3611,0;-6.0488,-5.2792,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-5.456,-.869,0;-4.8135,-.8776,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;.4887,-.9194,0;.1661,-1.4749,0;-5.5978,-3.5243,0;-2.8029,-1.4869,0;-2.4392,-2.7148,0;-5.598,-2.5153,0;.4921,-.0883,0;-2.4812,-.2193,0;-9.1438,-4.1727,0;-7.4532,-2.3707,0;-.5481,.8862,0;-2.2368,-.0846,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-8.0219,-3.323,0;-7.5275,-4.1922,0;-8.2093,-4.0048,0;-3.8074,-.5837,0;-3.2907,.2725,0;-9.7515,-5.9877,0;-8.7258,-.9394,0;-1.8193,2.3167,0;-2.5779,1.0302,0;-4.843,.1195,0;

Duplicates ChEBI193434_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193434_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193434_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193434_s0.sdf

Formula	C₂₆H₃₆O₈
MW	476.57
InChIKey	BIKUIZPELKRTDU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.11
logP	0.4518
PSA	136.68
MR	121.421
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.89823
PM7_Total_Energy_ev	-6042.2253
PM7_Electronic_Energy_ev	-59764.25217
PM7_Dipole_Debye	3.67661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	-0.075
PM7_COSMO_Area_square_ang	429.91
PM7_COSMO_Volue_cubic_ang	559.64
PM7_Electron_Affinity_ev	0.075
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	9.176
PM7_Global_Hardness_ev	4.588
PM7_Global_Softness_ev	0.21795989537925023
PM7_Chemical_Potential_ev	-4.663
PM7_Electronigativity_ev	4.663
PM7_Back_Donation_Energy_ev	-1.147
PM7_Electrophilicity_ev	2.369613012205754
OPENEYE_Name	(1~{S},3'~{S},4~{R},4'~{S},5'~{S},6~{S},7~{R},8~{R},12~{R},13~{S},14~{R},16~{R})-3',4',14,16-tetrahydroxy-7-(hydroxymethyl)-5',13-dimethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-2(9),18-diene-6,2'-tetrahydropyran]-3-one
SMILES	C1=C2CC(CC(C2(C3CCC4=C(C3C1)C(=O)C5C4C(C6(O5)C(C(C(CO6)C)O)O)CO)C)O)O
Canonical_SMILES	OC[C@H]1[C@@H]2C3=C(C(=O)[C@@H]2O[C@]21OC[C@@H]([C@@H]([C@@H]2O)O)C)[C@@H]1[C@@H](CC3)[C@]2(C)[C@H](O)C[C@@H](CC2=CC1)O
InChI	1/C26H36O8/c1-11-10-33-26(24(32)21(11)30)17(9-27)20-15-5-6-16-14(19(15)22(31)23(20)34-26)4-3-12-7-13(28)8-18(29)25(12,16)2/h3,11,13-14,16-18,20-21,23-24,27-30,32H,4-10H2,1-2H3
InChI_3D	1S/C26H36O8/c1-11-10-33-26(24(32)21(11)30)17(9-27)20-15-5-6-16-14(19(15)22(31)23(20)34-26)4-3-12-7-13(28)8-18(29)25(12,16)2/h3,11,13-14,16-18,20-21,23-24,27-30,32H,4-10H2,1-2H3/t11-,13+,14-,16+,17-,18+,20-,21-,23+,24-,25+,26-/m0/s1
AuxInfo	1/0/N:24,25,1,6,8,9,7,10,26,11,16,3,18,12,4,15,17,19,2,13,20,5,14,21,22,23,34,30,31,32,27,33,28,29/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;s4;s8;;;s2s6;s4;s5s13;s9s12;s11;s13;s7s10;s10;s16;s20;s3s15s19;s17s21;s16;s22;s17;d5;s11s23;s14s23;s18;s19;s20;s21;s26;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s30;s31;s32;s33;s34;/rC:-6.0452,-4.7792,0;-4.2854,-2.7842,0;-6.9114,-4.2723,0;-4.2692,-1.7735,0;-3.3293,-3.112,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-5.1399,-1.2564,0;-6.0259,-1.751,0;-8.6467,-3.2544,0;-.004,-1.0047,0;-5.1627,-3.278,0;-3.3028,-1.4767,0;-2.7262,-2.3054,0;-6.0335,-2.761,0;;-2.6929,-.6723,0;-8.6518,-4.262,0;-7.7764,-2.7522,0;-.8702,.5038,0;-1.7445,.0029,0;-6.9055,-3.2632,0;-1.7408,-1,0;.602,1.6432,0;-7.7747,-3.7576,0;-3.5491,-.1556,0;-3.0345,-4.0676,0;-.8706,-1.5038,0;-1.76,-2.013,0;-9.2587,-5.9034,0;-8.8979,-1.4088,0;-1.9916,1.8473,0;-2.0856,.9429,0;-4.4052,.3611,0;-6.0488,-5.2792,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-5.456,-.869,0;-4.8135,-.8776,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;.4887,-.9194,0;.1661,-1.4749,0;-5.5978,-3.5243,0;-2.8029,-1.4869,0;-2.4392,-2.7148,0;-5.598,-2.5153,0;.4921,-.0883,0;-2.4812,-.2193,0;-9.1438,-4.1727,0;-7.4532,-2.3707,0;-.5481,.8862,0;-2.2368,-.0846,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-8.0219,-3.323,0;-7.5275,-4.1922,0;-8.2093,-4.0048,0;-3.8074,-.5837,0;-3.2907,.2725,0;-9.7515,-5.9877,0;-8.7258,-.9394,0;-1.8193,2.3167,0;-2.5779,1.0302,0;-4.843,.1195,0;
Duplicates	ChEBI193434_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193434_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193434_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193434_s0.sdf