CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182881_s0 (97812)

Formula C₂₁H₃₄O₁₀

MW 446.49

InChIKey QOIHIEPXTNMSSM-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.14

logP -0.1821

PSA 162.98

MR 108.233

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -457.98216

PM7_Total_Energy_ev -5992.33909

PM7_Electronic_Energy_ev -54706.77772

PM7_Dipole_Debye 6.31818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev 0.808

PM7_COSMO_Area_square_ang 422.98

PM7_COSMO_Volue_cubic_ang 537.94

PM7_Electron_Affinity_ev -0.808

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 10.417

PM7_Global_Hardness_ev 5.2085

PM7_Global_Softness_ev 0.1919938561966017

PM7_Chemical_Potential_ev -4.4005

PM7_Electronigativity_ev 4.4005

PM7_Back_Donation_Energy_ev -1.302125

PM7_Electrophilicity_ev 1.8589229384659691

OPENEYE_Name (~{Z},2~{R},3~{R})-2,6-dimethyl-7-[(2~{S},4~{S})-4-methyl-5-oxo-tetrahydrofuran-2-yl]-3-[[(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]hept-5-enoic acid

SMILES C1(=O)C(CC(O1)CC(=CCC(COC2C(C(C(C(O2)CO)O)O)O)C(C(=O)O)C)C)C

Canonical_SMILES OC[C@H]1O[C@H](OC[C@@H]([C@H](C(=O)O)C)C/C=C(C[C@H]2OC(=O)[C@H](C2)C)/C)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C21H34O10/c1-10(6-14-7-11(2)20(28)30-14)4-5-13(12(3)19(26)27)9-29-21-18(25)17(24)16(23)15(8-22)31-21/h4,11-18,21-25H,5-9H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C21H34O10/c1-10(6-14-7-11(2)20(28)30-14)4-5-13(12(3)19(26)27)9-29-21-18(25)17(24)16(23)15(8-22)31-21/h4,11-18,21-25H,5-9H2,1-3H3,(H,26,27)/b10-4-/t11-,12+,13-,14+,15+,16+,17+,18-,21-/m0/s1

AuxInfo 1/1/N:13,14,15,2,16,17,5,18,19,3,6,20,21,10,11,8,7,9,4,1,12,30,28,27,29,23,26,22,31,24,25/E:(26,27)/F:13,14,15,2,16,17,5,18,19,3,6,20,21,10,11,8,7,9,4,1,12,30,28,27,29,26,23,22,31,24,25/rA:65cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;s1s5;;s7;s7;s5;s8;s9;s3;s6;;s2;s3s10;s11;;s4s15;s16s19s20;d1;d4;s1s10;s11s12;s4;s7;s8;s9;s18;s12s19;s2;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s26;s27;s28;s29;s30;/rC:6.1045,.3534,0;3.7813,3.6263,0;3.9511,2.6408,0;1.312,5.6018,0;6.8188,1.8048,0;6.9899,.818,0;;-.8675,.4975,0;.8675,.4975,0;5.8278,1.9494,0;-.8675,1.5027,0;.8675,1.5027,0;3.1825,2.001,0;7.638,-.8076,0;2.5961,6.1944,0;2.843,3.972,0;4.8894,2.2951,0;-1.4725,3.1448,0;1.5589,3.3794,0;2.2504,5.2561,0;1.9046,4.3177,0;5.9629,-.6365,0;1.1422,6.5873,0;5.3845,1.0479,0;0,2.0104,0;.5434,4.962,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.1656,3.9462,0;6.8385,2.3044,0;7.3178,1.8378,0;7.4711,.954,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;5.951,2.434,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.8626,2.3853,0;3.5024,1.6168,0;2.7982,1.6812,0;8.1024,-.6224,0;7.1735,-.9928,0;7.8231,-1.2721,0;2.1269,6.3673,0;2.7689,6.6636,0;3.0652,6.0215,0;2.6701,3.5028,0;3.0158,4.4412,0;4.7166,1.8259,0;5.0623,2.7643,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;2.7195,5.0832,0;1.4355,4.4906,0;.0743,5.1349,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI182881_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182881_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182881_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182881_s0.sdf

Formula	C₂₁H₃₄O₁₀
MW	446.49
InChIKey	QOIHIEPXTNMSSM-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.14
logP	-0.1821
PSA	162.98
MR	108.233
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-457.98216
PM7_Total_Energy_ev	-5992.33909
PM7_Electronic_Energy_ev	-54706.77772
PM7_Dipole_Debye	6.31818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	0.808
PM7_COSMO_Area_square_ang	422.98
PM7_COSMO_Volue_cubic_ang	537.94
PM7_Electron_Affinity_ev	-0.808
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	10.417
PM7_Global_Hardness_ev	5.2085
PM7_Global_Softness_ev	0.1919938561966017
PM7_Chemical_Potential_ev	-4.4005
PM7_Electronigativity_ev	4.4005
PM7_Back_Donation_Energy_ev	-1.302125
PM7_Electrophilicity_ev	1.8589229384659691
OPENEYE_Name	(~{Z},2~{R},3~{R})-2,6-dimethyl-7-[(2~{S},4~{S})-4-methyl-5-oxo-tetrahydrofuran-2-yl]-3-[[(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]hept-5-enoic acid
SMILES	C1(=O)C(CC(O1)CC(=CCC(COC2C(C(C(C(O2)CO)O)O)O)C(C(=O)O)C)C)C
Canonical_SMILES	OC[C@H]1O[C@H](OC[C@@H]([C@H](C(=O)O)C)C/C=C(C[C@H]2OC(=O)[C@H](C2)C)/C)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C21H34O10/c1-10(6-14-7-11(2)20(28)30-14)4-5-13(12(3)19(26)27)9-29-21-18(25)17(24)16(23)15(8-22)31-21/h4,11-18,21-25H,5-9H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C21H34O10/c1-10(6-14-7-11(2)20(28)30-14)4-5-13(12(3)19(26)27)9-29-21-18(25)17(24)16(23)15(8-22)31-21/h4,11-18,21-25H,5-9H2,1-3H3,(H,26,27)/b10-4-/t11-,12+,13-,14+,15+,16+,17+,18-,21-/m0/s1
AuxInfo	1/1/N:13,14,15,2,16,17,5,18,19,3,6,20,21,10,11,8,7,9,4,1,12,30,28,27,29,23,26,22,31,24,25/E:(26,27)/F:13,14,15,2,16,17,5,18,19,3,6,20,21,10,11,8,7,9,4,1,12,30,28,27,29,26,23,22,31,24,25/rA:65cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;s1s5;;s7;s7;s5;s8;s9;s3;s6;;s2;s3s10;s11;;s4s15;s16s19s20;d1;d4;s1s10;s11s12;s4;s7;s8;s9;s18;s12s19;s2;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s26;s27;s28;s29;s30;/rC:6.1045,.3534,0;3.7813,3.6263,0;3.9511,2.6408,0;1.312,5.6018,0;6.8188,1.8048,0;6.9899,.818,0;;-.8675,.4975,0;.8675,.4975,0;5.8278,1.9494,0;-.8675,1.5027,0;.8675,1.5027,0;3.1825,2.001,0;7.638,-.8076,0;2.5961,6.1944,0;2.843,3.972,0;4.8894,2.2951,0;-1.4725,3.1448,0;1.5589,3.3794,0;2.2504,5.2561,0;1.9046,4.3177,0;5.9629,-.6365,0;1.1422,6.5873,0;5.3845,1.0479,0;0,2.0104,0;.5434,4.962,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.1656,3.9462,0;6.8385,2.3044,0;7.3178,1.8378,0;7.4711,.954,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;5.951,2.434,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.8626,2.3853,0;3.5024,1.6168,0;2.7982,1.6812,0;8.1024,-.6224,0;7.1735,-.9928,0;7.8231,-1.2721,0;2.1269,6.3673,0;2.7689,6.6636,0;3.0652,6.0215,0;2.6701,3.5028,0;3.0158,4.4412,0;4.7166,1.8259,0;5.0623,2.7643,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;2.7195,5.0832,0;1.4355,4.4906,0;.0743,5.1349,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI182881_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182881_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182881_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182881_s0.sdf