CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106828_s0 (7243)

Formula C₁₆H₁₅NO₂

MW 253.3

InChIKey WVSRYEGDATZAAE-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.5797

PSA 50.19

MR 76.1158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.08235

PM7_Total_Energy_ev -2944.05041

PM7_Electronic_Energy_ev -19028.48361

PM7_Dipole_Debye 3.85847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev -0.662

PM7_COSMO_Area_square_ang 293.06

PM7_COSMO_Volue_cubic_ang 316.2

PM7_Electron_Affinity_ev 0.662

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 8.76

PM7_Global_Hardness_ev 4.38

PM7_Global_Softness_ev 0.228310502283105

PM7_Chemical_Potential_ev -5.042

PM7_Electronigativity_ev 5.042

PM7_Back_Donation_Energy_ev -1.095

PM7_Electrophilicity_ev 2.9020278538812785

OPENEYE_Name (2~{R})-2-[4-(5-vinyl-3-pyridyl)phenyl]propanoic acid

SMILES c1cc(ccc1c2cc(cnc2)C=C)C(C(=O)O)C

Canonical_SMILES C=Cc1cncc(c1)c1ccc(cc1)[C@H](C(=O)O)C

InChI 1/C16H15NO2/c1-3-12-8-15(10-17-9-12)14-6-4-13(5-7-14)11(2)16(18)19/h3-11H,1H2,2H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H15NO2/c1-3-12-8-15(10-17-9-12)14-6-4-13(5-7-14)11(2)16(18)19/h3-11H,1H2,2H3,(H,18,19)/t11-/m1/s1

AuxInfo 1/1/N:12,15,13,3,4,1,2,5,7,6,16,10,11,8,9,14,17,18,19/E:(4,5)(6,7)(18,19)/F:12,15,13,3,4,1,2,5,7,6,16,10,11,8,9,14,17,19,18/E:(4,5)(6,7)/rA:34cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s5d7;s3d4;;s10d12;;;s11s14s15;d6s7;d14;s14;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s15;s15;s15;s16;s19;/rC:-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;.8675,.4975,0;-3.4724,-1.0115,0;1.7313,-1.0038,0;1.7328,-.0038,0;-5.852,-2.3899,0;-5.4879,-1.0234,0;-4.9867,-1.8887,0;0,2.0104,0;-5.8505,-3.3899,0;-6.7187,-1.8912,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;2.164,-1.2544,0;2.1662,.2456,0;-5.9206,-1.274,0;-5.0553,-.7728,0;-5.7386,-.5907,0;-4.736,-2.3213,0;-7.1514,-2.1418,0;

Duplicates CHEMBL106828_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106828_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106828_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106828_s0.sdf

Formula	C₁₆H₁₅NO₂
MW	253.3
InChIKey	WVSRYEGDATZAAE-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.5797
PSA	50.19
MR	76.1158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.08235
PM7_Total_Energy_ev	-2944.05041
PM7_Electronic_Energy_ev	-19028.48361
PM7_Dipole_Debye	3.85847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	-0.662
PM7_COSMO_Area_square_ang	293.06
PM7_COSMO_Volue_cubic_ang	316.2
PM7_Electron_Affinity_ev	0.662
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	8.76
PM7_Global_Hardness_ev	4.38
PM7_Global_Softness_ev	0.228310502283105
PM7_Chemical_Potential_ev	-5.042
PM7_Electronigativity_ev	5.042
PM7_Back_Donation_Energy_ev	-1.095
PM7_Electrophilicity_ev	2.9020278538812785
OPENEYE_Name	(2~{R})-2-[4-(5-vinyl-3-pyridyl)phenyl]propanoic acid
SMILES	c1cc(ccc1c2cc(cnc2)C=C)C(C(=O)O)C
Canonical_SMILES	C=Cc1cncc(c1)c1ccc(cc1)[C@H](C(=O)O)C
InChI	1/C16H15NO2/c1-3-12-8-15(10-17-9-12)14-6-4-13(5-7-14)11(2)16(18)19/h3-11H,1H2,2H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H15NO2/c1-3-12-8-15(10-17-9-12)14-6-4-13(5-7-14)11(2)16(18)19/h3-11H,1H2,2H3,(H,18,19)/t11-/m1/s1
AuxInfo	1/1/N:12,15,13,3,4,1,2,5,7,6,16,10,11,8,9,14,17,18,19/E:(4,5)(6,7)(18,19)/F:12,15,13,3,4,1,2,5,7,6,16,10,11,8,9,14,17,19,18/E:(4,5)(6,7)/rA:34cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s5d7;s3d4;;s10d12;;;s11s14s15;d6s7;d14;s14;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s15;s15;s15;s16;s19;/rC:-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;.8675,.4975,0;-3.4724,-1.0115,0;1.7313,-1.0038,0;1.7328,-.0038,0;-5.852,-2.3899,0;-5.4879,-1.0234,0;-4.9867,-1.8887,0;0,2.0104,0;-5.8505,-3.3899,0;-6.7187,-1.8912,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;2.164,-1.2544,0;2.1662,.2456,0;-5.9206,-1.274,0;-5.0553,-.7728,0;-5.7386,-.5907,0;-4.736,-2.3213,0;-7.1514,-2.1418,0;
Duplicates	CHEMBL106828_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106828_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106828_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106828_s0.sdf