CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185293_t1 (99933)

Formula C₁₈H₂₉O₃

MW 293.43

InChIKey RLIPHVTUNGUAHI-XDFQURPDNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 5.5242

PSA 57.53

MR 88.9216

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.45063

PM7_Total_Energy_ev -3491.23122

PM7_Electronic_Energy_ev -26787.70472

PM7_Dipole_Debye 11.34092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.998

PM7_LUMO_Energy_ev 3.822

PM7_COSMO_Area_square_ang 344.47

PM7_COSMO_Volue_cubic_ang 410.24

PM7_Electron_Affinity_ev -3.822

PM7_Ionization_Energy_ev 4.998

PM7_Energy_Gap_ev 8.82

PM7_Global_Hardness_ev 4.41

PM7_Global_Softness_ev 0.22675736961451248

PM7_Chemical_Potential_ev -0.588

PM7_Electronigativity_ev 0.588

PM7_Back_Donation_Energy_ev -1.1025

PM7_Electrophilicity_ev 0.0392

OPENEYE_Name (~{Z})-13-(cyclopenten-1-yl)-3-hydroxy-tridec-2-enoate

SMILES C1=C(CCC1)CCCCCCCCCCC(=CC(=O)[O-])O

Canonical_SMILES OC(=O)/C=C(/CCCCCCCCCCC1=CCCC1)O

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/h12,15,19H,1-11,13-14H2,(H,20,21)/p-1/fC18H29O3/q-1

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/h12,15,19H,1-11,13-14H2,(H,20,21)/b17-15-

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:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s5s6;s2;w3s4;s3;s8;s10;s11;s12;s13;s14;s15;s16s17;s3;d4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;-1.0014,0,0;-7.4788,-8.8906,0;-8.8788,-7.8707,0;.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;-8.2899,-7.0624,0;-9.8731,-7.7648,0;.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;-8.7677,-9.1889,0;-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;-7.3678,-10.2088,0;

Duplicates ChEBI185293_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185293_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185293_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185293_t1.sdf

Formula	C₁₈H₂₉O₃
MW	293.43
InChIKey	RLIPHVTUNGUAHI-XDFQURPDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	5.5242
PSA	57.53
MR	88.9216
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.45063
PM7_Total_Energy_ev	-3491.23122
PM7_Electronic_Energy_ev	-26787.70472
PM7_Dipole_Debye	11.34092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.998
PM7_LUMO_Energy_ev	3.822
PM7_COSMO_Area_square_ang	344.47
PM7_COSMO_Volue_cubic_ang	410.24
PM7_Electron_Affinity_ev	-3.822
PM7_Ionization_Energy_ev	4.998
PM7_Energy_Gap_ev	8.82
PM7_Global_Hardness_ev	4.41
PM7_Global_Softness_ev	0.22675736961451248
PM7_Chemical_Potential_ev	-0.588
PM7_Electronigativity_ev	0.588
PM7_Back_Donation_Energy_ev	-1.1025
PM7_Electrophilicity_ev	0.0392
OPENEYE_Name	(~{Z})-13-(cyclopenten-1-yl)-3-hydroxy-tridec-2-enoate
SMILES	C1=C(CCC1)CCCCCCCCCCC(=CC(=O)[O-])O
Canonical_SMILES	OC(=O)/C=C(/CCCCCCCCCCC1=CCCC1)O
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/h12,15,19H,1-11,13-14H2,(H,20,21)/p-1/fC18H29O3/q-1
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/h12,15,19H,1-11,13-14H2,(H,20,21)/b17-15-
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:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s5s6;s2;w3s4;s3;s8;s10;s11;s12;s13;s14;s15;s16s17;s3;d4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;-1.0014,0,0;-7.4788,-8.8906,0;-8.8788,-7.8707,0;.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;-8.2899,-7.0624,0;-9.8731,-7.7648,0;.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;-8.7677,-9.1889,0;-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;-7.3678,-10.2088,0;
Duplicates	ChEBI185293_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185293_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185293_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185293_t1.sdf