CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181779 (97195)

Formula C₁₈H₂₈O₃

MW 292.42

InChIKey RHVWQVSLVMXMBR-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 4.8175

PSA 54.37

MR 87.5498

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.78916

PM7_Total_Energy_ev -3475.91606

PM7_Electronic_Energy_ev -25313.03

PM7_Dipole_Debye 4.40657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.679

PM7_LUMO_Energy_ev -0.08

PM7_COSMO_Area_square_ang 356.77

PM7_COSMO_Volue_cubic_ang 409.34

PM7_Electron_Affinity_ev 0.08

PM7_Ionization_Energy_ev 9.679

PM7_Energy_Gap_ev 9.599

PM7_Global_Hardness_ev 4.7995

PM7_Global_Softness_ev 0.20835503698301908

PM7_Chemical_Potential_ev -4.8795

PM7_Electronigativity_ev 4.8795

PM7_Back_Donation_Energy_ev -1.199875

PM7_Electrophilicity_ev 2.480416736118346

OPENEYE_Name 8-[3-oxo-2-[(~{E})-pent-2-enyl]cyclopenten-1-yl]octanoic acid

SMILES C1(=C(CCC1=O)CCCCCCCC(=O)O)CC=CCC

Canonical_SMILES CC/C=C/CC1=C(CCCCCCCC(=O)O)CCC1=O

InChI 1/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7H,2,4-6,8-14H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3+

AuxInfo 1/1/N:9,12,5,18,16,17,4,14,15,11,10,13,7,8,2,1,3,6,19,20,21/E:(20,21)/F:9,12,5,18,16,17,4,14,15,11,10,13,7,8,2,1,3,6,19,21,20/rA:49nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;s2;s3s7;;s1s4;s2;s5s9;s6;s11;s13;s14;s15;s16s17;d3;d6;s6;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;1.0014,0,0;-.3065,.9519,0;-1.1777,-1.6165,0;-2.1721,-1.5106,0;5.6963,-6.4775,0;1.3131,.9519,0;.5007,1.5426,0;-3.3498,-3.1271,0;-.5889,-.8082,0;1.5883,-.8097,0;-2.761,-2.3189,0;5.1094,-5.6678,0;2.1751,-1.6194,0;4.5226,-4.8581,0;2.762,-2.4291,0;3.9357,-4.0484,0;3.3488,-3.2388,0;-1.2577,1.2606,0;5.2885,-7.3906,0;6.6909,-6.3741,0;-.975,-2.0735,0;-2.3749,-1.0536,0;1.5635,1.3847,0;1.7695,.7478,0;.1653,1.9134,0;.8349,1.9145,0;-2.9457,-3.4215,0;-3.7539,-2.8327,0;-3.6442,-3.5312,0;-.1847,-1.1027,0;-.993,-.5138,0;1.9931,-.5163,0;1.1834,-1.1031,0;-2.3568,-2.6133,0;-3.1651,-2.0244,0;4.7046,-5.9613,0;5.5143,-5.3744,0;2.58,-1.3259,0;1.7703,-1.9128,0;4.1177,-5.1516,0;4.9274,-4.5647,0;3.1668,-2.1356,0;2.3571,-2.7225,0;3.5309,-4.3419,0;4.3405,-3.755,0;3.7537,-2.9453,0;2.944,-3.5322,0;6.9843,-6.779,0;

Duplicates ChEBI181779;ChEBI190916

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181779.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181779.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181779.sdf

Formula	C₁₈H₂₈O₃
MW	292.42
InChIKey	RHVWQVSLVMXMBR-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	4.8175
PSA	54.37
MR	87.5498
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.78916
PM7_Total_Energy_ev	-3475.91606
PM7_Electronic_Energy_ev	-25313.03
PM7_Dipole_Debye	4.40657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.679
PM7_LUMO_Energy_ev	-0.08
PM7_COSMO_Area_square_ang	356.77
PM7_COSMO_Volue_cubic_ang	409.34
PM7_Electron_Affinity_ev	0.08
PM7_Ionization_Energy_ev	9.679
PM7_Energy_Gap_ev	9.599
PM7_Global_Hardness_ev	4.7995
PM7_Global_Softness_ev	0.20835503698301908
PM7_Chemical_Potential_ev	-4.8795
PM7_Electronigativity_ev	4.8795
PM7_Back_Donation_Energy_ev	-1.199875
PM7_Electrophilicity_ev	2.480416736118346
OPENEYE_Name	8-[3-oxo-2-[(~{E})-pent-2-enyl]cyclopenten-1-yl]octanoic acid
SMILES	C1(=C(CCC1=O)CCCCCCCC(=O)O)CC=CCC
Canonical_SMILES	CC/C=C/CC1=C(CCCCCCCC(=O)O)CCC1=O
InChI	1/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7H,2,4-6,8-14H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3+
AuxInfo	1/1/N:9,12,5,18,16,17,4,14,15,11,10,13,7,8,2,1,3,6,19,20,21/E:(20,21)/F:9,12,5,18,16,17,4,14,15,11,10,13,7,8,2,1,3,6,19,21,20/rA:49nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;s2;s3s7;;s1s4;s2;s5s9;s6;s11;s13;s14;s15;s16s17;d3;d6;s6;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;1.0014,0,0;-.3065,.9519,0;-1.1777,-1.6165,0;-2.1721,-1.5106,0;5.6963,-6.4775,0;1.3131,.9519,0;.5007,1.5426,0;-3.3498,-3.1271,0;-.5889,-.8082,0;1.5883,-.8097,0;-2.761,-2.3189,0;5.1094,-5.6678,0;2.1751,-1.6194,0;4.5226,-4.8581,0;2.762,-2.4291,0;3.9357,-4.0484,0;3.3488,-3.2388,0;-1.2577,1.2606,0;5.2885,-7.3906,0;6.6909,-6.3741,0;-.975,-2.0735,0;-2.3749,-1.0536,0;1.5635,1.3847,0;1.7695,.7478,0;.1653,1.9134,0;.8349,1.9145,0;-2.9457,-3.4215,0;-3.7539,-2.8327,0;-3.6442,-3.5312,0;-.1847,-1.1027,0;-.993,-.5138,0;1.9931,-.5163,0;1.1834,-1.1031,0;-2.3568,-2.6133,0;-3.1651,-2.0244,0;4.7046,-5.9613,0;5.5143,-5.3744,0;2.58,-1.3259,0;1.7703,-1.9128,0;4.1177,-5.1516,0;4.9274,-4.5647,0;3.1668,-2.1356,0;2.3571,-2.7225,0;3.5309,-4.3419,0;4.3405,-3.755,0;3.7537,-2.9453,0;2.944,-3.5322,0;6.9843,-6.779,0;
Duplicates	ChEBI181779;ChEBI190916
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181779.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181779.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181779.sdf