CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106203_s0 (6518)

Formula C₁₇H₁₈O₂

MW 254.33

InChIKey NXNPVWSOBXWFAA-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.1041

PSA 37.3

MR 78.0028

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.45243

PM7_Total_Energy_ev -2922.20883

PM7_Electronic_Energy_ev -19532.27118

PM7_Dipole_Debye 1.90709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev -0.267

PM7_COSMO_Area_square_ang 300.46

PM7_COSMO_Volue_cubic_ang 327.22

PM7_Electron_Affinity_ev 0.267

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 8.895

PM7_Global_Hardness_ev 4.4475

PM7_Global_Softness_ev 0.22484541877459246

PM7_Chemical_Potential_ev -4.7145

PM7_Electronigativity_ev 4.7145

PM7_Back_Donation_Energy_ev -1.111875

PM7_Electrophilicity_ev 2.498764502529511

OPENEYE_Name (2~{R})-2-[4-(3-ethylphenyl)phenyl]propanoic acid

SMILES c1cc(cc(c1)CC)c2ccc(cc2)C(C(=O)O)C

Canonical_SMILES CCc1cccc(c1)c1ccc(cc1)[C@H](C(=O)O)C

InChI 1/C17H18O2/c1-3-13-5-4-6-16(11-13)15-9-7-14(8-10-15)12(2)17(18)19/h4-12H,3H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H18O2/c1-3-13-5-4-6-16(11-13)15-9-7-14(8-10-15)12(2)17(18)19/h4-12H,3H2,1-2H3,(H,18,19)/t12-/m1/s1

AuxInfo 1/1/N:14,15,16,1,5,2,6,7,3,4,8,17,12,11,9,10,13,18,19/E:(7,8)(9,10)(18,19)/F:14,15,16,1,5,2,6,7,3,4,8,17,12,11,9,10,13,19,18/E:(7,8)(9,10)/rA:37cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8s9;s6d7;d5s8;;;;s12s14;s11s13s15;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;/rC:-.8675,.4975,0;;1.7284,-1.0038,0;2.5981,.4975,0;-.8675,1.5027,0;2.5982,-1.5076,0;3.4679,-.0063,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4724,-1.0115,0;0,2.0104,0;5.852,-2.3899,0;0,4.0104,0;5.4879,-1.0234,0;0,3.0104,0;4.9867,-1.8887,0;5.8505,-3.3899,0;6.7187,-1.8912,0;-1.3001,.2469,0;0,-.5,0;1.2947,-1.2525,0;2.5981,.9975,0;-1.3012,1.7514,0;2.596,-2.0076,0;3.9006,.2443,0;1.3012,1.7514,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;5.9206,-1.274,0;5.0553,-.7727,0;5.7386,-.5907,0;-.5,3.0104,0;.5,3.0104,0;4.736,-2.3213,0;7.1514,-2.1418,0;

Duplicates CHEMBL106203_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106203_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106203_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106203_s0.sdf

Formula	C₁₇H₁₈O₂
MW	254.33
InChIKey	NXNPVWSOBXWFAA-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.1041
PSA	37.3
MR	78.0028
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.45243
PM7_Total_Energy_ev	-2922.20883
PM7_Electronic_Energy_ev	-19532.27118
PM7_Dipole_Debye	1.90709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	-0.267
PM7_COSMO_Area_square_ang	300.46
PM7_COSMO_Volue_cubic_ang	327.22
PM7_Electron_Affinity_ev	0.267
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	8.895
PM7_Global_Hardness_ev	4.4475
PM7_Global_Softness_ev	0.22484541877459246
PM7_Chemical_Potential_ev	-4.7145
PM7_Electronigativity_ev	4.7145
PM7_Back_Donation_Energy_ev	-1.111875
PM7_Electrophilicity_ev	2.498764502529511
OPENEYE_Name	(2~{R})-2-[4-(3-ethylphenyl)phenyl]propanoic acid
SMILES	c1cc(cc(c1)CC)c2ccc(cc2)C(C(=O)O)C
Canonical_SMILES	CCc1cccc(c1)c1ccc(cc1)[C@H](C(=O)O)C
InChI	1/C17H18O2/c1-3-13-5-4-6-16(11-13)15-9-7-14(8-10-15)12(2)17(18)19/h4-12H,3H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H18O2/c1-3-13-5-4-6-16(11-13)15-9-7-14(8-10-15)12(2)17(18)19/h4-12H,3H2,1-2H3,(H,18,19)/t12-/m1/s1
AuxInfo	1/1/N:14,15,16,1,5,2,6,7,3,4,8,17,12,11,9,10,13,18,19/E:(7,8)(9,10)(18,19)/F:14,15,16,1,5,2,6,7,3,4,8,17,12,11,9,10,13,19,18/E:(7,8)(9,10)/rA:37cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8s9;s6d7;d5s8;;;;s12s14;s11s13s15;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;/rC:-.8675,.4975,0;;1.7284,-1.0038,0;2.5981,.4975,0;-.8675,1.5027,0;2.5982,-1.5076,0;3.4679,-.0063,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4724,-1.0115,0;0,2.0104,0;5.852,-2.3899,0;0,4.0104,0;5.4879,-1.0234,0;0,3.0104,0;4.9867,-1.8887,0;5.8505,-3.3899,0;6.7187,-1.8912,0;-1.3001,.2469,0;0,-.5,0;1.2947,-1.2525,0;2.5981,.9975,0;-1.3012,1.7514,0;2.596,-2.0076,0;3.9006,.2443,0;1.3012,1.7514,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;5.9206,-1.274,0;5.0553,-.7727,0;5.7386,-.5907,0;-.5,3.0104,0;.5,3.0104,0;4.736,-2.3213,0;7.1514,-2.1418,0;
Duplicates	CHEMBL106203_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106203_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106203_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106203_s0.sdf