CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31786_m1_s0 (9778)

Formula C₁₅H₁₇O₃

MW 245.3

InChIKey YMBXTVYHTMGZDW-RSLUYCHFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 2.7864

PSA 54.37

MR 69.8808

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.27335

PM7_Total_Energy_ev -2960.25421

PM7_Electronic_Energy_ev -19156.86224

PM7_Dipole_Debye 16.59044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.61

PM7_LUMO_Energy_ev 2.667

PM7_COSMO_Area_square_ang 281.3

PM7_COSMO_Volue_cubic_ang 308.93

PM7_Electron_Affinity_ev -2.667

PM7_Ionization_Energy_ev 4.61

PM7_Energy_Gap_ev 7.277

PM7_Global_Hardness_ev 3.6385

PM7_Global_Softness_ev 0.2748385323622372

PM7_Chemical_Potential_ev -0.9715

PM7_Electronigativity_ev 0.9715

PM7_Back_Donation_Energy_ev -0.909625

PM7_Electrophilicity_ev 0.12969798680775044

OPENEYE_Name (2~{S})-2-[4-[[(1~{S})-2-oxocyclopentyl]methyl]phenyl]propanoate

SMILES c1cc(ccc1CC2C(=O)CCC2)C(C(=O)[O-])C

Canonical_SMILES OC(=O)[C@H](c1ccc(cc1)C[C@@H]1CCCC1=O)C

InChI 1/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)/p-1/fC15H17O3/q-1

InChI_3D 1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)/t10-,13-/m0/s1

AuxInfo 1/1/N:13,10,11,9,1,2,3,4,14,15,5,6,12,7,8,17,16,18/E:(5,6)(7,8)(17,18)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;s10;s7s11;;s5s12;s6s8s13;s8;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.9943,-2.6435,0;0,4.7604,0;-1.4011,-3.5585,0;-.6578,-4.23,0;.2119,-3.7275,0;0,-2.75,0;-1,3.7604,0;0,-1,0;0,3.7604,0;-.866,5.2604,0;-1.4937,-1.7771,0;.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6953,-3.9628,0;-1.834,-3.3085,0;-.3641,-4.6346,0;-1.0297,-4.5642,0;.687,-3.5717,0;.416,-4.184,0;.4972,-2.6967,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;.5,-1,0;-.5,-1,0;.5,3.7604,0;

Duplicates ChEBI31786_m1_s0;ChEBI76198_m1_s0;ChEBI76199_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31786_m1_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31786_m1_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31786_m1_s0.sdf

Formula	C₁₅H₁₇O₃
MW	245.3
InChIKey	YMBXTVYHTMGZDW-RSLUYCHFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	2.7864
PSA	54.37
MR	69.8808
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.27335
PM7_Total_Energy_ev	-2960.25421
PM7_Electronic_Energy_ev	-19156.86224
PM7_Dipole_Debye	16.59044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.61
PM7_LUMO_Energy_ev	2.667
PM7_COSMO_Area_square_ang	281.3
PM7_COSMO_Volue_cubic_ang	308.93
PM7_Electron_Affinity_ev	-2.667
PM7_Ionization_Energy_ev	4.61
PM7_Energy_Gap_ev	7.277
PM7_Global_Hardness_ev	3.6385
PM7_Global_Softness_ev	0.2748385323622372
PM7_Chemical_Potential_ev	-0.9715
PM7_Electronigativity_ev	0.9715
PM7_Back_Donation_Energy_ev	-0.909625
PM7_Electrophilicity_ev	0.12969798680775044
OPENEYE_Name	(2~{S})-2-[4-[[(1~{S})-2-oxocyclopentyl]methyl]phenyl]propanoate
SMILES	c1cc(ccc1CC2C(=O)CCC2)C(C(=O)[O-])C
Canonical_SMILES	OC(=O)[C@H](c1ccc(cc1)C[C@@H]1CCCC1=O)C
InChI	1/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)/p-1/fC15H17O3/q-1
InChI_3D	1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)/t10-,13-/m0/s1
AuxInfo	1/1/N:13,10,11,9,1,2,3,4,14,15,5,6,12,7,8,17,16,18/E:(5,6)(7,8)(17,18)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;s10;s7s11;;s5s12;s6s8s13;s8;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.9943,-2.6435,0;0,4.7604,0;-1.4011,-3.5585,0;-.6578,-4.23,0;.2119,-3.7275,0;0,-2.75,0;-1,3.7604,0;0,-1,0;0,3.7604,0;-.866,5.2604,0;-1.4937,-1.7771,0;.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6953,-3.9628,0;-1.834,-3.3085,0;-.3641,-4.6346,0;-1.0297,-4.5642,0;.687,-3.5717,0;.416,-4.184,0;.4972,-2.6967,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;.5,-1,0;-.5,-1,0;.5,3.7604,0;
Duplicates	ChEBI31786_m1_s0;ChEBI76198_m1_s0;ChEBI76199_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31786_m1_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31786_m1_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31786_m1_s0.sdf