CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190846 (2533103)

Formula C₁₇H₁₃NO₃

MW 279.29

InChIKey WMRZQTYUUQFREP-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 3.901

PSA 63.33

MR 81.0808

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.03692

PM7_Total_Energy_ev -3333.02891

PM7_Electronic_Energy_ev -21880.56697

PM7_Dipole_Debye 4.0637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -1.637

PM7_COSMO_Area_square_ang 306.44

PM7_COSMO_Volue_cubic_ang 327.92

PM7_Electron_Affinity_ev 1.637

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 7.238

PM7_Global_Hardness_ev 3.619

PM7_Global_Softness_ev 0.27631942525559544

PM7_Chemical_Potential_ev -5.256

PM7_Electronigativity_ev 5.256

PM7_Back_Donation_Energy_ev -0.90475

PM7_Electrophilicity_ev 3.8167361149488808

OPENEYE_Name (~{E})-3-[3-(m-tolyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid

SMILES c1cc(cc(c1)C)c2c3cc(ccc3no2)C=CC(=O)O

Canonical_SMILES OC(=O)/C=C/c1ccc2c(c1)c(on2)c1cccc(c1)C

InChI 1/C17H13NO3/c1-11-3-2-4-13(9-11)17-14-10-12(6-8-16(19)20)5-7-15(14)18-21-17/h2-10H,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H13NO3/c1-11-3-2-4-13(9-11)17-14-10-12(6-8-16(19)20)5-7-15(14)18-21-17/h2-10H,1H3,(H,19,20)/b8-6+

AuxInfo 1/1/N:17,1,4,2,3,14,5,15,7,6,11,10,9,8,12,16,13,18,19,21,20/E:(19,20)/F:17,1,4,2,3,14,5,15,7,6,11,10,9,8,12,16,13,18,21,19,20/rA:34nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s6;s2d7;s3d6;d4s7;s5s8;d8s9;s10;w14;s15;s11;d12;d16;s13s18;s16;s1;s2;s3;s4;s5;s6;s7;s14;s15;s17;s17;s17;s21;/rC:4.5253,-3.1362,0;4.2122,-2.1865,0;0,1.0058,0;3.8536,-3.8841,0;.868,1.5138,0;.868,-.4978,0;2.5628,-2.7249,0;1.736,-.0012,0;3.2344,-1.977,0;;2.869,-3.6823,0;1.736,1.0058,0;2.6938,-.3126,0;-.8653,-.5013,0;-.8639,-1.5013,0;-1.7292,-2.0025,0;2.2008,-4.4263,0;2.6939,1.3169,0;-2.5959,-1.5038,0;3.2858,.5021,0;-1.7277,-3.0025,0;5.0146,-3.2388,0;4.5463,-1.8145,0;-.4337,1.2545,0;4.0102,-4.359,0;.868,2.0138,0;.8677,-.9978,0;2.0738,-2.6202,0;-1.2987,-.2519,0;-.4305,-1.7506,0;2.5729,-4.7604,0;1.8288,-4.0922,0;1.8668,-4.7983,0;-2.1604,-3.2531,0;

Duplicates CHEMBL5190846

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190846.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190846.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190846.sdf

Formula	C₁₇H₁₃NO₃
MW	279.29
InChIKey	WMRZQTYUUQFREP-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	3.901
PSA	63.33
MR	81.0808
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.03692
PM7_Total_Energy_ev	-3333.02891
PM7_Electronic_Energy_ev	-21880.56697
PM7_Dipole_Debye	4.0637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-1.637
PM7_COSMO_Area_square_ang	306.44
PM7_COSMO_Volue_cubic_ang	327.92
PM7_Electron_Affinity_ev	1.637
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	7.238
PM7_Global_Hardness_ev	3.619
PM7_Global_Softness_ev	0.27631942525559544
PM7_Chemical_Potential_ev	-5.256
PM7_Electronigativity_ev	5.256
PM7_Back_Donation_Energy_ev	-0.90475
PM7_Electrophilicity_ev	3.8167361149488808
OPENEYE_Name	(~{E})-3-[3-(m-tolyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid
SMILES	c1cc(cc(c1)C)c2c3cc(ccc3no2)C=CC(=O)O
Canonical_SMILES	OC(=O)/C=C/c1ccc2c(c1)c(on2)c1cccc(c1)C
InChI	1/C17H13NO3/c1-11-3-2-4-13(9-11)17-14-10-12(6-8-16(19)20)5-7-15(14)18-21-17/h2-10H,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H13NO3/c1-11-3-2-4-13(9-11)17-14-10-12(6-8-16(19)20)5-7-15(14)18-21-17/h2-10H,1H3,(H,19,20)/b8-6+
AuxInfo	1/1/N:17,1,4,2,3,14,5,15,7,6,11,10,9,8,12,16,13,18,19,21,20/E:(19,20)/F:17,1,4,2,3,14,5,15,7,6,11,10,9,8,12,16,13,18,21,19,20/rA:34nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s6;s2d7;s3d6;d4s7;s5s8;d8s9;s10;w14;s15;s11;d12;d16;s13s18;s16;s1;s2;s3;s4;s5;s6;s7;s14;s15;s17;s17;s17;s21;/rC:4.5253,-3.1362,0;4.2122,-2.1865,0;0,1.0058,0;3.8536,-3.8841,0;.868,1.5138,0;.868,-.4978,0;2.5628,-2.7249,0;1.736,-.0012,0;3.2344,-1.977,0;;2.869,-3.6823,0;1.736,1.0058,0;2.6938,-.3126,0;-.8653,-.5013,0;-.8639,-1.5013,0;-1.7292,-2.0025,0;2.2008,-4.4263,0;2.6939,1.3169,0;-2.5959,-1.5038,0;3.2858,.5021,0;-1.7277,-3.0025,0;5.0146,-3.2388,0;4.5463,-1.8145,0;-.4337,1.2545,0;4.0102,-4.359,0;.868,2.0138,0;.8677,-.9978,0;2.0738,-2.6202,0;-1.2987,-.2519,0;-.4305,-1.7506,0;2.5729,-4.7604,0;1.8288,-4.0922,0;1.8668,-4.7983,0;-2.1604,-3.2531,0;
Duplicates	CHEMBL5190846
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190846.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190846.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190846.sdf