CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181147_s0 (96818)

Formula C₁₆H₂₄O₅

MW 296.36

InChIKey XOBLMJHTXIQOHS-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 1.6907

PSA 94.83

MR 80.2594

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.41099

PM7_Total_Energy_ev -3766.1979

PM7_Electronic_Energy_ev -26077.85522

PM7_Dipole_Debye 5.48782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.897

PM7_LUMO_Energy_ev -0.544

PM7_COSMO_Area_square_ang 354.73

PM7_COSMO_Volue_cubic_ang 384.76

PM7_Electron_Affinity_ev 0.544

PM7_Ionization_Energy_ev 9.897

PM7_Energy_Gap_ev 9.353

PM7_Global_Hardness_ev 4.6765

PM7_Global_Softness_ev 0.21383513311237037

PM7_Chemical_Potential_ev -5.2205

PM7_Electronigativity_ev 5.2205

PM7_Back_Donation_Energy_ev -1.169125

PM7_Electrophilicity_ev 2.9138907569763712

OPENEYE_Name (~{E},4~{S})-4-hydroxy-4-[(1~{S},2~{R},4~{R})-4-hydroxy-2-[(~{E})-6-oxohept-1-enyl]cyclopentyl]but-2-enoic acid

SMILES C(=CC(C1CC(CC1C=CCCCC(=O)C)O)O)C(=O)O

Canonical_SMILES O[C@@H]1C[C@@H]([C@H](C1)[C@H](/C=C/C(=O)O)O)/C=C/CCCC(=O)C

InChI 1/C16H24O5/c1-11(17)5-3-2-4-6-12-9-13(18)10-14(12)15(19)7-8-16(20)21/h4,6-8,12-15,18-19H,2-3,5,9-10H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C16H24O5/c1-11(17)5-3-2-4-6-12-9-13(18)10-14(12)15(19)7-8-16(20)21/h4,6-8,12-15,18-19H,2-3,5,9-10H2,1H3,(H,20,21)/b6-4+,8-7+/t12-,13+,14-,15-/m0/s1

AuxInfo 1/1/N:12,13,15,4,14,2,3,1,7,8,6,9,11,10,16,5,18,20,21,17,19/E:(20,21)/F:12,13,15,4,14,2,3,1,7,8,6,9,11,10,16,5,18,20,21,19,17/rA:45cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s1;;;;s2s7;s8s9;s7s8;s6;s4;s6;s13s14;s3s10;d5;d6;s5;s11;s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s20;s21;/rC:1.19,4.1986,0;1.7112,-.3665,0;1.6891,3.3321,0;2.0188,-1.318,0;1.6908,5.0641,0;5.9301,-2.1556,0;-1.0014,0,0;-.5007,1.5426,0;;.3117,.9519,0;-1.3079,.9519,0;6.6003,-1.4135,0;2.9966,-1.5274,0;4.9523,-1.9462,0;3.9744,-1.7368,0;1.1882,2.4666,0;2.6908,5.0631,0;6.2377,-3.1071,0;1.1917,5.9307,0;-2.9071,.2411,0;2.0537,1.9657,0;.69,4.1991,0;2.0463,.0046,0;2.1891,3.3316,0;1.6836,-1.689,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;.7681,.7478,0;-1.5585,1.3846,0;6.9714,-1.7486,0;6.2293,-1.0783,0;6.9355,-1.0424,0;3.1013,-1.0385,0;2.8919,-2.0163,0;4.8476,-2.4351,0;5.057,-1.4573,0;4.0791,-1.2479,0;3.8697,-2.2257,0;.7555,2.717,0;1.4422,6.3634,0;-3.3114,.5353,0;2.487,2.2153,0;

Duplicates ChEBI181147_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181147_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181147_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181147_s0.sdf

Formula	C₁₆H₂₄O₅
MW	296.36
InChIKey	XOBLMJHTXIQOHS-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	1.6907
PSA	94.83
MR	80.2594
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.41099
PM7_Total_Energy_ev	-3766.1979
PM7_Electronic_Energy_ev	-26077.85522
PM7_Dipole_Debye	5.48782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.897
PM7_LUMO_Energy_ev	-0.544
PM7_COSMO_Area_square_ang	354.73
PM7_COSMO_Volue_cubic_ang	384.76
PM7_Electron_Affinity_ev	0.544
PM7_Ionization_Energy_ev	9.897
PM7_Energy_Gap_ev	9.353
PM7_Global_Hardness_ev	4.6765
PM7_Global_Softness_ev	0.21383513311237037
PM7_Chemical_Potential_ev	-5.2205
PM7_Electronigativity_ev	5.2205
PM7_Back_Donation_Energy_ev	-1.169125
PM7_Electrophilicity_ev	2.9138907569763712
OPENEYE_Name	(~{E},4~{S})-4-hydroxy-4-[(1~{S},2~{R},4~{R})-4-hydroxy-2-[(~{E})-6-oxohept-1-enyl]cyclopentyl]but-2-enoic acid
SMILES	C(=CC(C1CC(CC1C=CCCCC(=O)C)O)O)C(=O)O
Canonical_SMILES	O[C@@H]1C[C@@H]([C@H](C1)[C@H](/C=C/C(=O)O)O)/C=C/CCCC(=O)C
InChI	1/C16H24O5/c1-11(17)5-3-2-4-6-12-9-13(18)10-14(12)15(19)7-8-16(20)21/h4,6-8,12-15,18-19H,2-3,5,9-10H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C16H24O5/c1-11(17)5-3-2-4-6-12-9-13(18)10-14(12)15(19)7-8-16(20)21/h4,6-8,12-15,18-19H,2-3,5,9-10H2,1H3,(H,20,21)/b6-4+,8-7+/t12-,13+,14-,15-/m0/s1
AuxInfo	1/1/N:12,13,15,4,14,2,3,1,7,8,6,9,11,10,16,5,18,20,21,17,19/E:(20,21)/F:12,13,15,4,14,2,3,1,7,8,6,9,11,10,16,5,18,20,21,19,17/rA:45cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s1;;;;s2s7;s8s9;s7s8;s6;s4;s6;s13s14;s3s10;d5;d6;s5;s11;s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s20;s21;/rC:1.19,4.1986,0;1.7112,-.3665,0;1.6891,3.3321,0;2.0188,-1.318,0;1.6908,5.0641,0;5.9301,-2.1556,0;-1.0014,0,0;-.5007,1.5426,0;;.3117,.9519,0;-1.3079,.9519,0;6.6003,-1.4135,0;2.9966,-1.5274,0;4.9523,-1.9462,0;3.9744,-1.7368,0;1.1882,2.4666,0;2.6908,5.0631,0;6.2377,-3.1071,0;1.1917,5.9307,0;-2.9071,.2411,0;2.0537,1.9657,0;.69,4.1991,0;2.0463,.0046,0;2.1891,3.3316,0;1.6836,-1.689,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;.7681,.7478,0;-1.5585,1.3846,0;6.9714,-1.7486,0;6.2293,-1.0783,0;6.9355,-1.0424,0;3.1013,-1.0385,0;2.8919,-2.0163,0;4.8476,-2.4351,0;5.057,-1.4573,0;4.0791,-1.2479,0;3.8697,-2.2257,0;.7555,2.717,0;1.4422,6.3634,0;-3.3114,.5353,0;2.487,2.2153,0;
Duplicates	ChEBI181147_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181147_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181147_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181147_s0.sdf