CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102083 (2247)

Formula C₁₅H₁₇NO₃

MW 259.3

InChIKey FTBSUCWPYNSEMQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 2.8774

PSA 40.46

MR 73.7085

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.52014

PM7_Total_Energy_ev -3143.33212

PM7_Electronic_Energy_ev -21350.30821

PM7_Dipole_Debye 4.06027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev 0.373

PM7_COSMO_Area_square_ang 291

PM7_COSMO_Volue_cubic_ang 328.25

PM7_Electron_Affinity_ev -0.373

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 9.11

PM7_Global_Hardness_ev 4.555

PM7_Global_Softness_ev 0.21953896816684962

PM7_Chemical_Potential_ev -4.182

PM7_Electronigativity_ev 4.182

PM7_Back_Donation_Energy_ev -1.13875

PM7_Electrophilicity_ev 1.9197721185510428

OPENEYE_Name ethyl 4-(4-methoxyphenyl)-1-methyl-pyrrole-3-carboxylate

SMILES c1cc(ccc1c2cn(cc2C(=O)OCC)C)OC

Canonical_SMILES CCOC(=O)c1cn(cc1c1ccc(cc1)OC)C

InChI 1/C15H17NO3/c1-4-19-15(17)14-10-16(2)9-13(14)11-5-7-12(18-3)8-6-11/h5-10H,4H2,1-3H3

InChI_3D 1S/C15H17NO3/c1-4-19-15(17)14-10-16(2)9-13(14)11-5-7-12(18-3)8-6-11/h5-10H,4H2,1-3H3

AuxInfo 1/0/N:12,13,14,15,1,2,3,4,5,6,7,10,8,9,11,16,17,18,19/E:(5,6)(7,8)/rA:36nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s7;d6s8;s3d4;s9;;;;s12;s5s6s13;d11;s10s14;s11s15;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:-.6223,-2.3274,0;-2.0246,-1.3057,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-.3065,.9518,0;1.3133,.9518,0;-1.0305,-1.4144,0;;1.0015,0,0;-2.2143,-3.0393,0;1.5883,-.8097,0;2.3541,-3.3422,0;.4993,2.5426,0;-2.3976,-4.7616,0;1.7673,-2.5325,0;.5008,1.5426,0;2.583,-.7064,0;-2.8031,-3.8476,0;1.1805,-1.7228,0;-.125,-2.3796,0;-2.2267,-.8484,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;-.7821,1.1061,0;1.789,1.1056,0;1.9492,-3.6356,0;2.759,-3.0488,0;2.6475,-3.7471,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-1.9406,-4.5589,0;-2.8546,-4.9644,0;-2.1948,-5.2187,0;2.1721,-2.2391,0;1.3624,-2.8259,0;

Duplicates CHEMBL102083

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102083.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102083.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102083.sdf

Formula	C₁₅H₁₇NO₃
MW	259.3
InChIKey	FTBSUCWPYNSEMQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	2.8774
PSA	40.46
MR	73.7085
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.52014
PM7_Total_Energy_ev	-3143.33212
PM7_Electronic_Energy_ev	-21350.30821
PM7_Dipole_Debye	4.06027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	0.373
PM7_COSMO_Area_square_ang	291
PM7_COSMO_Volue_cubic_ang	328.25
PM7_Electron_Affinity_ev	-0.373
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	9.11
PM7_Global_Hardness_ev	4.555
PM7_Global_Softness_ev	0.21953896816684962
PM7_Chemical_Potential_ev	-4.182
PM7_Electronigativity_ev	4.182
PM7_Back_Donation_Energy_ev	-1.13875
PM7_Electrophilicity_ev	1.9197721185510428
OPENEYE_Name	ethyl 4-(4-methoxyphenyl)-1-methyl-pyrrole-3-carboxylate
SMILES	c1cc(ccc1c2cn(cc2C(=O)OCC)C)OC
Canonical_SMILES	CCOC(=O)c1cn(cc1c1ccc(cc1)OC)C
InChI	1/C15H17NO3/c1-4-19-15(17)14-10-16(2)9-13(14)11-5-7-12(18-3)8-6-11/h5-10H,4H2,1-3H3
InChI_3D	1S/C15H17NO3/c1-4-19-15(17)14-10-16(2)9-13(14)11-5-7-12(18-3)8-6-11/h5-10H,4H2,1-3H3
AuxInfo	1/0/N:12,13,14,15,1,2,3,4,5,6,7,10,8,9,11,16,17,18,19/E:(5,6)(7,8)/rA:36nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s7;d6s8;s3d4;s9;;;;s12;s5s6s13;d11;s10s14;s11s15;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:-.6223,-2.3274,0;-2.0246,-1.3057,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-.3065,.9518,0;1.3133,.9518,0;-1.0305,-1.4144,0;;1.0015,0,0;-2.2143,-3.0393,0;1.5883,-.8097,0;2.3541,-3.3422,0;.4993,2.5426,0;-2.3976,-4.7616,0;1.7673,-2.5325,0;.5008,1.5426,0;2.583,-.7064,0;-2.8031,-3.8476,0;1.1805,-1.7228,0;-.125,-2.3796,0;-2.2267,-.8484,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;-.7821,1.1061,0;1.789,1.1056,0;1.9492,-3.6356,0;2.759,-3.0488,0;2.6475,-3.7471,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-1.9406,-4.5589,0;-2.8546,-4.9644,0;-2.1948,-5.2187,0;2.1721,-2.2391,0;1.3624,-2.8259,0;
Duplicates	CHEMBL102083
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102083.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102083.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102083.sdf