CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7441_s0 (3305)

Formula C₁₄H₁₄O₃

MW 230.26

InChIKey XPUKIATWMAOOFP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 2.7801

PSA 35.53

MR 66.146

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.75351

PM7_Total_Energy_ev -2793.82593

PM7_Electronic_Energy_ev -17504.04756

PM7_Dipole_Debye 2.84528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.742

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 263.23

PM7_COSMO_Volue_cubic_ang 280.8

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 8.742

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -4.7785

PM7_Electronigativity_ev 4.7785

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 2.8805427336949667

OPENEYE_Name methyl (2~{R})-2-(2-naphthyloxy)propanoate

SMILES c1ccc2cc(ccc2c1)OC(C(=O)OC)C

Canonical_SMILES COC(=O)[C@H](Oc1ccc2c(c1)cccc2)C

InChI 1/C14H14O3/c1-10(14(15)16-2)17-13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3

InChI_3D 1S/C14H14O3/c1-10(14(15)16-2)17-13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3/t10-/m1/s1

AuxInfo 1/0/N:12,13,1,2,3,4,5,6,7,14,8,9,10,11,15,17,16/rA:31cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;s11s12;d11;s10s14;s11s13;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;5.3391,2.5084,0;4.3389,3.5081,0;6.8394,1.6428,0;4.3391,2.5081,0;5.8389,3.3746,0;4.3394,1.5081,0;5.8394,1.6425,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;3.8389,3.508,0;4.8389,3.5083,0;4.3387,4.0081,0;6.8395,1.1428,0;6.8392,2.1428,0;7.3394,1.6429,0;3.8391,2.508,0;

Duplicates ChEBI7441_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7441_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7441_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7441_s0.sdf

Formula	C₁₄H₁₄O₃
MW	230.26
InChIKey	XPUKIATWMAOOFP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	2.7801
PSA	35.53
MR	66.146
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.75351
PM7_Total_Energy_ev	-2793.82593
PM7_Electronic_Energy_ev	-17504.04756
PM7_Dipole_Debye	2.84528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.742
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	263.23
PM7_COSMO_Volue_cubic_ang	280.8
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	8.742
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-4.7785
PM7_Electronigativity_ev	4.7785
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	2.8805427336949667
OPENEYE_Name	methyl (2~{R})-2-(2-naphthyloxy)propanoate
SMILES	c1ccc2cc(ccc2c1)OC(C(=O)OC)C
Canonical_SMILES	COC(=O)[C@H](Oc1ccc2c(c1)cccc2)C
InChI	1/C14H14O3/c1-10(14(15)16-2)17-13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3
InChI_3D	1S/C14H14O3/c1-10(14(15)16-2)17-13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3/t10-/m1/s1
AuxInfo	1/0/N:12,13,1,2,3,4,5,6,7,14,8,9,10,11,15,17,16/rA:31cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;s11s12;d11;s10s14;s11s13;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;5.3391,2.5084,0;4.3389,3.5081,0;6.8394,1.6428,0;4.3391,2.5081,0;5.8389,3.3746,0;4.3394,1.5081,0;5.8394,1.6425,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;3.8389,3.508,0;4.8389,3.5083,0;4.3387,4.0081,0;6.8395,1.1428,0;6.8392,2.1428,0;7.3394,1.6429,0;3.8391,2.508,0;
Duplicates	ChEBI7441_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7441_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7441_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7441_s0.sdf