CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104336_s0 (4495)

Formula C₁₇H₁₇NO₂

MW 267.33

InChIKey BXAQXSDKYWJOFG-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 3

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 3.19

logP 3.9698

PSA 50.19

MR 80.9228

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.26028

PM7_Total_Energy_ev -3094.23061

PM7_Electronic_Energy_ev -20606.54874

PM7_Dipole_Debye 4.275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.293

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 312.43

PM7_COSMO_Volue_cubic_ang 336.62

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 9.293

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 2.8004113273624984

OPENEYE_Name (2~{R})-2-[4-[5-[(~{E})-prop-1-enyl]-3-pyridyl]phenyl]propanoic acid

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

Canonical_SMILES C/C=C/c1cncc(c1)c1ccc(cc1)[C@H](C(=O)O)C

InChI 1/C17H17NO2/c1-3-4-13-9-16(11-18-10-13)15-7-5-14(6-8-15)12(2)17(19)20/h3-12H,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H17NO2/c1-3-4-13-9-16(11-18-10-13)15-7-5-14(6-8-15)12(2)17(19)20/h3-12H,1-2H3,(H,19,20)/b4-3+/t12-/m1/s1

AuxInfo 1/1/N:15,16,13,12,3,4,1,2,5,7,6,17,10,11,8,9,14,18,19,20/E:(5,6)(7,8)(19,20)/F:15,16,13,12,3,4,1,2,5,7,6,17,10,11,8,9,14,18,20,19/E:(5,6)(7,8)/rA:37cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s5d7;s3d4;s10;w12;;s13;;s11s14s16;d6s7;d14;s14;s1;s2;s3;s4;s5;s6;s7;s12;s13;s15;s15;s15;s16;s16;s16;s17;s20;/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;1.7328,-.0038,0;1.7313,-1.0038,0;-5.852,-2.3899,0;.8646,-1.5025,0;-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;2.1662,.2456,0;2.164,-1.2544,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;-5.9206,-1.274,0;-5.0553,-.7728,0;-5.7386,-.5907,0;-4.736,-2.3213,0;-7.1514,-2.1418,0;

Duplicates CHEMBL104336_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104336_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104336_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104336_s0.sdf

Formula	C₁₇H₁₇NO₂
MW	267.33
InChIKey	BXAQXSDKYWJOFG-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	3
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	3.19
logP	3.9698
PSA	50.19
MR	80.9228
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.26028
PM7_Total_Energy_ev	-3094.23061
PM7_Electronic_Energy_ev	-20606.54874
PM7_Dipole_Debye	4.275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.293
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	312.43
PM7_COSMO_Volue_cubic_ang	336.62
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	9.293
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	2.8004113273624984
OPENEYE_Name	(2~{R})-2-[4-[5-[(~{E})-prop-1-enyl]-3-pyridyl]phenyl]propanoic acid
SMILES	c1cc(ccc1c2cc(cnc2)C=CC)C(C(=O)O)C
Canonical_SMILES	C/C=C/c1cncc(c1)c1ccc(cc1)[C@H](C(=O)O)C
InChI	1/C17H17NO2/c1-3-4-13-9-16(11-18-10-13)15-7-5-14(6-8-15)12(2)17(19)20/h3-12H,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H17NO2/c1-3-4-13-9-16(11-18-10-13)15-7-5-14(6-8-15)12(2)17(19)20/h3-12H,1-2H3,(H,19,20)/b4-3+/t12-/m1/s1
AuxInfo	1/1/N:15,16,13,12,3,4,1,2,5,7,6,17,10,11,8,9,14,18,19,20/E:(5,6)(7,8)(19,20)/F:15,16,13,12,3,4,1,2,5,7,6,17,10,11,8,9,14,18,20,19/E:(5,6)(7,8)/rA:37cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s5d7;s3d4;s10;w12;;s13;;s11s14s16;d6s7;d14;s14;s1;s2;s3;s4;s5;s6;s7;s12;s13;s15;s15;s15;s16;s16;s16;s17;s20;/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;1.7328,-.0038,0;1.7313,-1.0038,0;-5.852,-2.3899,0;.8646,-1.5025,0;-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;2.1662,.2456,0;2.164,-1.2544,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;-5.9206,-1.274,0;-5.0553,-.7728,0;-5.7386,-.5907,0;-4.736,-2.3213,0;-7.1514,-2.1418,0;
Duplicates	CHEMBL104336_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104336_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104336_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104336_s0.sdf