CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5944 (2573)

Formula C₂₄H₃₀O₁₃

MW 526.49

InChIKey QGWDZDZECYBAPW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 7

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.79

logP -3.1095

PSA 197.27

MR 114.447

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -444.05679

PM7_Total_Energy_ev -7188.27146

PM7_Electronic_Energy_ev -69814.86358

PM7_Dipole_Debye 4.33764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.696

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 442.63

PM7_COSMO_Volue_cubic_ang 566.77

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 10.696

PM7_Energy_Gap_ev 9.6

PM7_Global_Hardness_ev 4.8

PM7_Global_Softness_ev 0.20833333333333334

PM7_Chemical_Potential_ev -5.896

PM7_Electronigativity_ev 5.896

PM7_Back_Donation_Energy_ev -1.2

PM7_Electrophilicity_ev 3.6211266666666666

OPENEYE_Name (1~{S},2~{R},4~{S},5~{R},10~{S},11~{S},13~{R},14~{R},15~{R},18~{R})-14-hydroxy-10,15-dimethyl-5-[(1~{S})-1-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.0^{2,4}.0^{4,9}.0^{11,13}.0^{15,18}]octadec-8-ene-7,16-dione

SMILES C1=C2C3(C4C(C5C2(O5)C(OC1=O)C(C)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C4(C(C7C3O7)O)C)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]([C@H]2OC(=O)C=C3[C@]42O[C@@H]4[C@H]2OC(=O)[C@@]4([C@H]2[C@]3(C)[C@@H]2O[C@@H]2[C@@H]4O)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C24H30O13/c1-6(32-20-12(29)11(28)10(27)7(5-25)33-20)17-24-8(4-9(26)34-17)22(2)15-13(19(24)37-24)36-21(31)23(15,3)16(30)14-18(22)35-14/h4,6-7,10-20,25,27-30H,5H2,1-3H3

InChI_3D 1S/C24H30O13/c1-6(32-20-12(29)11(28)10(27)7(5-25)33-20)17-24-8(4-9(26)34-17)22(2)15-13(19(24)37-24)36-21(31)23(15,3)16(30)14-18(22)35-14/h4,6-7,10-20,25,27-30H,5H2,1-3H3/t6-,7+,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,20+,22+,23+,24+/m0/s1

AuxInfo 1/0/N:22,20,21,1,23,24,14,2,3,12,11,13,6,7,5,10,15,8,9,16,4,17,19,18,36,25,34,33,35,32,26,37,31,27,29,28,30/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s7;s6;s7;;s11;s11;s12;;s13;s2s5s8;s2s9s15;s4s5s10;s17;s19;;s14;s15s22;d3;d4;s3s15;s4s6;s7s8;s9s18;s14s16;s10;s11;s12;s13;s23;s16s24;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s32;s33;s34;s35;s36;/rC:-.8171,6.4241,0;.1829,6.4202,0;-1.3205,5.5601,0;3.2703,7.6105,0;1.6863,7.2803,0;2.1829,6.4123,0;1.0758,9.1848,0;.4037,8.4443,0;1.6795,5.5483,0;2.0531,8.9731,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.1761,4.6881,0;.8675,1.5027,0;.6863,7.2842,0;.6795,5.5522,0;2.3584,8.0208,0;-.3137,7.2882,0;3.6635,9.1866,0;2.7566,3.7374,0;-1.4725,3.1448,0;1.8182,4.0831,0;-2.3205,5.564,0;4.1383,8.1071,0;-.8239,4.6921,0;3.1619,6.6164,0;.0985,9.3966,0;1.1761,4.6842,0;0,2.0104,0;2.1211,10.7217,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.4725,3.1448,0;-1.0654,6.8581,0;1.4848,7.7379,0;1.6829,6.4143,0;1.1817,9.6735,0;.8924,8.3384,0;2.1115,5.2966,0;2.5485,9.0407,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;.0874,4.1961,0;1.3597,1.4149,0;-.3156,6.7882,0;-.3117,7.7882,0;-.8137,7.2901,0;3.3304,9.5595,0;3.9966,8.8138,0;4.0364,9.5198,0;2.5837,3.2683,0;2.9294,4.2066,0;3.2257,3.5646,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.9911,4.5523,0;2.5634,10.9547,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI5944

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5944.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5944.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5944.sdf

Formula	C₂₄H₃₀O₁₃
MW	526.49
InChIKey	QGWDZDZECYBAPW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	7
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.79
logP	-3.1095
PSA	197.27
MR	114.447
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-444.05679
PM7_Total_Energy_ev	-7188.27146
PM7_Electronic_Energy_ev	-69814.86358
PM7_Dipole_Debye	4.33764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.696
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	442.63
PM7_COSMO_Volue_cubic_ang	566.77
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	10.696
PM7_Energy_Gap_ev	9.6
PM7_Global_Hardness_ev	4.8
PM7_Global_Softness_ev	0.20833333333333334
PM7_Chemical_Potential_ev	-5.896
PM7_Electronigativity_ev	5.896
PM7_Back_Donation_Energy_ev	-1.2
PM7_Electrophilicity_ev	3.6211266666666666
OPENEYE_Name	(1~{S},2~{R},4~{S},5~{R},10~{S},11~{S},13~{R},14~{R},15~{R},18~{R})-14-hydroxy-10,15-dimethyl-5-[(1~{S})-1-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.0^{2,4}.0^{4,9}.0^{11,13}.0^{15,18}]octadec-8-ene-7,16-dione
SMILES	C1=C2C3(C4C(C5C2(O5)C(OC1=O)C(C)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C4(C(C7C3O7)O)C)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]([C@H]2OC(=O)C=C3[C@]42O[C@@H]4[C@H]2OC(=O)[C@@]4([C@H]2[C@]3(C)[C@@H]2O[C@@H]2[C@@H]4O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H30O13/c1-6(32-20-12(29)11(28)10(27)7(5-25)33-20)17-24-8(4-9(26)34-17)22(2)15-13(19(24)37-24)36-21(31)23(15,3)16(30)14-18(22)35-14/h4,6-7,10-20,25,27-30H,5H2,1-3H3
InChI_3D	1S/C24H30O13/c1-6(32-20-12(29)11(28)10(27)7(5-25)33-20)17-24-8(4-9(26)34-17)22(2)15-13(19(24)37-24)36-21(31)23(15,3)16(30)14-18(22)35-14/h4,6-7,10-20,25,27-30H,5H2,1-3H3/t6-,7+,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,20+,22+,23+,24+/m0/s1
AuxInfo	1/0/N:22,20,21,1,23,24,14,2,3,12,11,13,6,7,5,10,15,8,9,16,4,17,19,18,36,25,34,33,35,32,26,37,31,27,29,28,30/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s7;s6;s7;;s11;s11;s12;;s13;s2s5s8;s2s9s15;s4s5s10;s17;s19;;s14;s15s22;d3;d4;s3s15;s4s6;s7s8;s9s18;s14s16;s10;s11;s12;s13;s23;s16s24;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s32;s33;s34;s35;s36;/rC:-.8171,6.4241,0;.1829,6.4202,0;-1.3205,5.5601,0;3.2703,7.6105,0;1.6863,7.2803,0;2.1829,6.4123,0;1.0758,9.1848,0;.4037,8.4443,0;1.6795,5.5483,0;2.0531,8.9731,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.1761,4.6881,0;.8675,1.5027,0;.6863,7.2842,0;.6795,5.5522,0;2.3584,8.0208,0;-.3137,7.2882,0;3.6635,9.1866,0;2.7566,3.7374,0;-1.4725,3.1448,0;1.8182,4.0831,0;-2.3205,5.564,0;4.1383,8.1071,0;-.8239,4.6921,0;3.1619,6.6164,0;.0985,9.3966,0;1.1761,4.6842,0;0,2.0104,0;2.1211,10.7217,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.4725,3.1448,0;-1.0654,6.8581,0;1.4848,7.7379,0;1.6829,6.4143,0;1.1817,9.6735,0;.8924,8.3384,0;2.1115,5.2966,0;2.5485,9.0407,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;.0874,4.1961,0;1.3597,1.4149,0;-.3156,6.7882,0;-.3117,7.7882,0;-.8137,7.2901,0;3.3304,9.5595,0;3.9966,8.8138,0;4.0364,9.5198,0;2.5837,3.2683,0;2.9294,4.2066,0;3.2257,3.5646,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.9911,4.5523,0;2.5634,10.9547,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI5944
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5944.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5944.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5944.sdf