CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5005_m1_s0 (2108)

Formula C₁₅H₁₃O₃

MW 241.27

InChIKey RDJGLLICXDHJDY-MLZDCJDZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 3.667

PSA 46.53

MR 69.3098

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.84259

PM7_Total_Energy_ev -2905.04051

PM7_Electronic_Energy_ev -18447.02932

PM7_Dipole_Debye 12.46695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.641

PM7_LUMO_Energy_ev 2.516

PM7_COSMO_Area_square_ang 267.05

PM7_COSMO_Volue_cubic_ang 295.91

PM7_Electron_Affinity_ev -2.516

PM7_Ionization_Energy_ev 4.641

PM7_Energy_Gap_ev 7.157

PM7_Global_Hardness_ev 3.5785

PM7_Global_Softness_ev 0.2794466955428252

PM7_Chemical_Potential_ev -1.0625

PM7_Electronigativity_ev 1.0625

PM7_Back_Donation_Energy_ev -0.894625

PM7_Electrophilicity_ev 0.15773456057007126

OPENEYE_Name (2~{R})-2-(3-phenoxyphenyl)propanoate

SMILES c1ccc(cc1)Oc2cccc(c2)C(C(=O)[O-])C

Canonical_SMILES OC(=O)[C@@H](c1cccc(c1)Oc1ccccc1)C

InChI 1/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/p-1/fC15H13O3/q-1

InChI_3D 1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/t11-/m1/s1

AuxInfo 1/1/N:14,1,2,3,4,5,6,7,8,9,15,10,11,12,13,16,17,18/E:(3,4)(7,8)(16,17)/F:m/E:m/rA:31cCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;s10s13s14;s13;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.0181,0;-2.6071,4.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.5155,0;-1.7395,3.013,0;-2.61,3.5156,0;0,2.0104,0;-.866,3.5104,0;-4.3435,2.5181,0;-3.9755,3.8836,0;-3.4767,3.0168,0;-5.2088,3.0193,0;-4.3449,1.5181,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,5.5181,0;-3.0401,4.7656,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,4.7668,0;-1.7409,2.513,0;-3.5421,4.133,0;-4.4089,3.6342,0;-4.2249,4.317,0;-3.2274,2.5835,0;

Duplicates ChEBI5005_m1_s0;ChEBI5005_m2_s0;ChEBI5010_m1_s0;ChEBI5010_m2_s0;ChEBI60566_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5005_m1_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5005_m1_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5005_m1_s0.sdf

Formula	C₁₅H₁₃O₃
MW	241.27
InChIKey	RDJGLLICXDHJDY-MLZDCJDZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	3.667
PSA	46.53
MR	69.3098
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.84259
PM7_Total_Energy_ev	-2905.04051
PM7_Electronic_Energy_ev	-18447.02932
PM7_Dipole_Debye	12.46695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.641
PM7_LUMO_Energy_ev	2.516
PM7_COSMO_Area_square_ang	267.05
PM7_COSMO_Volue_cubic_ang	295.91
PM7_Electron_Affinity_ev	-2.516
PM7_Ionization_Energy_ev	4.641
PM7_Energy_Gap_ev	7.157
PM7_Global_Hardness_ev	3.5785
PM7_Global_Softness_ev	0.2794466955428252
PM7_Chemical_Potential_ev	-1.0625
PM7_Electronigativity_ev	1.0625
PM7_Back_Donation_Energy_ev	-0.894625
PM7_Electrophilicity_ev	0.15773456057007126
OPENEYE_Name	(2~{R})-2-(3-phenoxyphenyl)propanoate
SMILES	c1ccc(cc1)Oc2cccc(c2)C(C(=O)[O-])C
Canonical_SMILES	OC(=O)[C@@H](c1cccc(c1)Oc1ccccc1)C
InChI	1/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/p-1/fC15H13O3/q-1
InChI_3D	1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/t11-/m1/s1
AuxInfo	1/1/N:14,1,2,3,4,5,6,7,8,9,15,10,11,12,13,16,17,18/E:(3,4)(7,8)(16,17)/F:m/E:m/rA:31cCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;s10s13s14;s13;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.0181,0;-2.6071,4.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.5155,0;-1.7395,3.013,0;-2.61,3.5156,0;0,2.0104,0;-.866,3.5104,0;-4.3435,2.5181,0;-3.9755,3.8836,0;-3.4767,3.0168,0;-5.2088,3.0193,0;-4.3449,1.5181,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,5.5181,0;-3.0401,4.7656,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,4.7668,0;-1.7409,2.513,0;-3.5421,4.133,0;-4.4089,3.6342,0;-4.2249,4.317,0;-3.2274,2.5835,0;
Duplicates	ChEBI5005_m1_s0;ChEBI5005_m2_s0;ChEBI5010_m1_s0;ChEBI5010_m2_s0;ChEBI60566_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5005_m1_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5005_m1_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5005_m1_s0.sdf