CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182264_s0 (97462)

Formula C₁₈H₂₈O₉

MW 388.41

InChIKey JFDNMLUPLXZXGV-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 7

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.09

logP -0.7907

PSA 153.75

MR 92.727

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.13655

PM7_Total_Energy_ev -5246.76977

PM7_Electronic_Energy_ev -43034.9311

PM7_Dipole_Debye 2.19348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.94

PM7_LUMO_Energy_ev 0.663

PM7_COSMO_Area_square_ang 380.28

PM7_COSMO_Volue_cubic_ang 462.19

PM7_Electron_Affinity_ev -0.663

PM7_Ionization_Energy_ev 9.94

PM7_Energy_Gap_ev 10.603

PM7_Global_Hardness_ev 5.3015

PM7_Global_Softness_ev 0.18862586060548903

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -1.325375

PM7_Electrophilicity_ev 2.029207040460247

OPENEYE_Name 2-[(1~{S},2~{R})-3-oxo-2-[(~{Z})-5-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid

SMILES C1(=O)CCC(C1CC=CCCOC2C(C(C(C(O2)CO)O)O)O)CC(=O)O

Canonical_SMILES OC[C@H]1O[C@@H](OCC/C=CC[C@@H]2[C@@H](CCC2=O)CC(=O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/f/h21H

InChI_3D 1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/b2-1-/t10-,11+,13+,15+,16-,17-,18+/m0/s1

AuxInfo 1/1/N:3,2,15,14,6,5,18,16,17,8,7,1,12,4,10,9,11,13,26,19,20,22,24,23,25,27,21/E:(21,22)/F:3,2,15,14,6,5,18,16,17,8,7,1,12,4,10,9,11,13,26,19,22,20,24,23,25,27,21/rA:55cCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s5;s1;s6s7;;s9;s9;s10;s11;s2s7;s3;s4s8;s12;s15;d1;d4;s12s13;s4;s9;s10;s11;s17;s13s18;s2;s3;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;/rC:5.0853,7.5645,0;3.2358,5.4258,0;2.2504,5.2561,0;1.5834,9.1018,0;5.7849,8.2813,0;5.3164,9.1698,0;4.1866,8.0063,0;4.3314,8.9958,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5816,6.3642,0;1.9046,4.3177,0;2.5827,9.0633,0;-1.4725,3.1448,0;1.5589,3.3794,0;5.2548,6.579,0;1.1172,9.9865,0;0,2.0104,0;1.0504,8.2557,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;3.5557,5.0416,0;1.9305,5.6403,0;6.2005,8.5592,0;6.1045,7.8968,0;5.179,9.6506,0;5.7804,9.3561,0;3.702,8.1296,0;4.2973,9.4946,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.1124,6.537,0;4.0507,6.1913,0;2.3738,4.1449,0;1.4355,4.4906,0;2.602,9.5629,0;2.5634,8.5636,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;.5508,8.275,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI182264_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182264_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182264_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182264_s0.sdf

Formula	C₁₈H₂₈O₉
MW	388.41
InChIKey	JFDNMLUPLXZXGV-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	7
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.09
logP	-0.7907
PSA	153.75
MR	92.727
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.13655
PM7_Total_Energy_ev	-5246.76977
PM7_Electronic_Energy_ev	-43034.9311
PM7_Dipole_Debye	2.19348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.94
PM7_LUMO_Energy_ev	0.663
PM7_COSMO_Area_square_ang	380.28
PM7_COSMO_Volue_cubic_ang	462.19
PM7_Electron_Affinity_ev	-0.663
PM7_Ionization_Energy_ev	9.94
PM7_Energy_Gap_ev	10.603
PM7_Global_Hardness_ev	5.3015
PM7_Global_Softness_ev	0.18862586060548903
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-1.325375
PM7_Electrophilicity_ev	2.029207040460247
OPENEYE_Name	2-[(1~{S},2~{R})-3-oxo-2-[(~{Z})-5-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid
SMILES	C1(=O)CCC(C1CC=CCCOC2C(C(C(C(O2)CO)O)O)O)CC(=O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OCC/C=CC[C@@H]2[C@@H](CCC2=O)CC(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/f/h21H
InChI_3D	1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/b2-1-/t10-,11+,13+,15+,16-,17-,18+/m0/s1
AuxInfo	1/1/N:3,2,15,14,6,5,18,16,17,8,7,1,12,4,10,9,11,13,26,19,20,22,24,23,25,27,21/E:(21,22)/F:3,2,15,14,6,5,18,16,17,8,7,1,12,4,10,9,11,13,26,19,22,20,24,23,25,27,21/rA:55cCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s5;s1;s6s7;;s9;s9;s10;s11;s2s7;s3;s4s8;s12;s15;d1;d4;s12s13;s4;s9;s10;s11;s17;s13s18;s2;s3;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;/rC:5.0853,7.5645,0;3.2358,5.4258,0;2.2504,5.2561,0;1.5834,9.1018,0;5.7849,8.2813,0;5.3164,9.1698,0;4.1866,8.0063,0;4.3314,8.9958,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5816,6.3642,0;1.9046,4.3177,0;2.5827,9.0633,0;-1.4725,3.1448,0;1.5589,3.3794,0;5.2548,6.579,0;1.1172,9.9865,0;0,2.0104,0;1.0504,8.2557,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;3.5557,5.0416,0;1.9305,5.6403,0;6.2005,8.5592,0;6.1045,7.8968,0;5.179,9.6506,0;5.7804,9.3561,0;3.702,8.1296,0;4.2973,9.4946,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.1124,6.537,0;4.0507,6.1913,0;2.3738,4.1449,0;1.4355,4.4906,0;2.602,9.5629,0;2.5634,8.5636,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;.5508,8.275,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI182264_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182264_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182264_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182264_s0.sdf