CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185293_t0 (99932)

Formula C₁₈H₃₀O₃

MW 294.43

InChIKey KZARRJOZVBLBIG-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 14

Unbranched_Chain 10

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 4.16

logP 5.0415

PSA 54.37

MR 88.0238

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.09511

PM7_Total_Energy_ev -3503.194

PM7_Electronic_Energy_ev -27488.53536

PM7_Dipole_Debye 3.05789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev 0.316

PM7_COSMO_Area_square_ang 342.83

PM7_COSMO_Volue_cubic_ang 408.83

PM7_Electron_Affinity_ev -0.316

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 9.445

PM7_Global_Hardness_ev 4.7225

PM7_Global_Softness_ev 0.21175224986765484

PM7_Chemical_Potential_ev -4.4065

PM7_Electronigativity_ev 4.4065

PM7_Back_Donation_Energy_ev -1.180625

PM7_Electrophilicity_ev 2.0558223663313924

OPENEYE_Name 13-(cyclopenten-1-yl)-3-oxo-tridecanoic acid

SMILES C1=C(CCC1)CCCCCCCCCCC(=O)CC(=O)O

Canonical_SMILES OC(=O)CC(=O)CCCCCCCCCCC1=CCCC1

InChI 1/C18H30O3/c19-17(15-18(20)21)14-8-6-4-2-1-3-5-7-11-16-12-9-10-13-16/h12H,1-11,13-15H2,(H,20,21)/f/h20H

InChI_3D 1S/C18H30O3/c19-17(15-18(20)21)14-8-6-4-2-1-3-5-7-11-16-12-9-10-13-16/h12H,1-11,13-15H2,(H,20,21)

AuxInfo 1/1/N:17,18,15,16,13,14,11,12,5,7,8,1,6,10,9,2,3,4,19,20,21/E:(20,21)/F:17,18,15,16,13,14,11,12,5,7,8,1,6,10,9,2,3,4,19,21,20/rA:51nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s5s6;s2;s3s4;s3;s8;s10;s11;s12;s13;s14;s15;s16s17;d3;d4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;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;-7.4788,-8.8906,0;-9.4676,-8.6789,0;.3117,.9519,0;-1.3079,.9519,0;-.5007,1.5426,0;-1.5903,-.8082,0;-8.4732,-8.7847,0;-6.89,-8.0824,0;-2.1791,-1.6165,0;-6.3011,-7.2741,0;-2.768,-2.4247,0;-5.7123,-6.4659,0;-3.3568,-3.2329,0;-5.1234,-5.6577,0;-3.9457,-4.0412,0;-4.5346,-4.8494,0;-7.0733,-9.8047,0;-9.8731,-7.7648,0;-10.0565,-9.4871,0;.2934,-.4048,0;.5621,1.3847,0;.7681,.7478,0;-1.7648,.7488,0;-1.5585,1.3846,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.1861,-1.1027,0;-1.9944,-.5138,0;-8.5262,-9.2819,0;-8.4203,-8.2876,0;-7.2941,-7.7879,0;-6.4859,-8.3768,0;-1.775,-1.9109,0;-2.5832,-1.322,0;-6.7052,-6.9797,0;-5.897,-7.5686,0;-2.3639,-2.7191,0;-3.1721,-2.1303,0;-6.1164,-6.1715,0;-5.3082,-6.7603,0;-2.9527,-3.5274,0;-3.761,-2.9385,0;-5.5275,-5.3632,0;-4.7193,-5.9521,0;-3.5416,-4.3356,0;-4.3498,-3.7468,0;-4.9387,-4.555,0;-4.1304,-5.1438,0;-10.5537,-9.4342,0;

Duplicates ChEBI185293_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185293_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185293_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185293_t0.sdf

Formula	C₁₈H₃₀O₃
MW	294.43
InChIKey	KZARRJOZVBLBIG-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	14
Unbranched_Chain	10
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	4.16
logP	5.0415
PSA	54.37
MR	88.0238
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.09511
PM7_Total_Energy_ev	-3503.194
PM7_Electronic_Energy_ev	-27488.53536
PM7_Dipole_Debye	3.05789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	0.316
PM7_COSMO_Area_square_ang	342.83
PM7_COSMO_Volue_cubic_ang	408.83
PM7_Electron_Affinity_ev	-0.316
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	9.445
PM7_Global_Hardness_ev	4.7225
PM7_Global_Softness_ev	0.21175224986765484
PM7_Chemical_Potential_ev	-4.4065
PM7_Electronigativity_ev	4.4065
PM7_Back_Donation_Energy_ev	-1.180625
PM7_Electrophilicity_ev	2.0558223663313924
OPENEYE_Name	13-(cyclopenten-1-yl)-3-oxo-tridecanoic acid
SMILES	C1=C(CCC1)CCCCCCCCCCC(=O)CC(=O)O
Canonical_SMILES	OC(=O)CC(=O)CCCCCCCCCCC1=CCCC1
InChI	1/C18H30O3/c19-17(15-18(20)21)14-8-6-4-2-1-3-5-7-11-16-12-9-10-13-16/h12H,1-11,13-15H2,(H,20,21)/f/h20H
InChI_3D	1S/C18H30O3/c19-17(15-18(20)21)14-8-6-4-2-1-3-5-7-11-16-12-9-10-13-16/h12H,1-11,13-15H2,(H,20,21)
AuxInfo	1/1/N:17,18,15,16,13,14,11,12,5,7,8,1,6,10,9,2,3,4,19,20,21/E:(20,21)/F:17,18,15,16,13,14,11,12,5,7,8,1,6,10,9,2,3,4,19,21,20/rA:51nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s5s6;s2;s3s4;s3;s8;s10;s11;s12;s13;s14;s15;s16s17;d3;d4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;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;-7.4788,-8.8906,0;-9.4676,-8.6789,0;.3117,.9519,0;-1.3079,.9519,0;-.5007,1.5426,0;-1.5903,-.8082,0;-8.4732,-8.7847,0;-6.89,-8.0824,0;-2.1791,-1.6165,0;-6.3011,-7.2741,0;-2.768,-2.4247,0;-5.7123,-6.4659,0;-3.3568,-3.2329,0;-5.1234,-5.6577,0;-3.9457,-4.0412,0;-4.5346,-4.8494,0;-7.0733,-9.8047,0;-9.8731,-7.7648,0;-10.0565,-9.4871,0;.2934,-.4048,0;.5621,1.3847,0;.7681,.7478,0;-1.7648,.7488,0;-1.5585,1.3846,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.1861,-1.1027,0;-1.9944,-.5138,0;-8.5262,-9.2819,0;-8.4203,-8.2876,0;-7.2941,-7.7879,0;-6.4859,-8.3768,0;-1.775,-1.9109,0;-2.5832,-1.322,0;-6.7052,-6.9797,0;-5.897,-7.5686,0;-2.3639,-2.7191,0;-3.1721,-2.1303,0;-6.1164,-6.1715,0;-5.3082,-6.7603,0;-2.9527,-3.5274,0;-3.761,-2.9385,0;-5.5275,-5.3632,0;-4.7193,-5.9521,0;-3.5416,-4.3356,0;-4.3498,-3.7468,0;-4.9387,-4.555,0;-4.1304,-5.1438,0;-10.5537,-9.4342,0;
Duplicates	ChEBI185293_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185293_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185293_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185293_t0.sdf