CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199699 (2542687)

Formula C₂₀H₂₅FN₂O₂

MW 344.43

InChIKey IBILCHWJPRSVLW-MPIMZMORNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.86

logP 5.063

PSA 54.12

MR 97.2099

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.41816

PM7_Total_Energy_ev -4222.65083

PM7_Electronic_Energy_ev -32644.9719

PM7_Dipole_Debye 1.65075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -0.306

PM7_COSMO_Area_square_ang 366.07

PM7_COSMO_Volue_cubic_ang 426.87

PM7_Electron_Affinity_ev 0.306

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 8.721

PM7_Global_Hardness_ev 4.3605

PM7_Global_Softness_ev 0.2293314986813439

PM7_Chemical_Potential_ev -4.6665

PM7_Electronigativity_ev 4.6665

PM7_Back_Donation_Energy_ev -1.090125

PM7_Electrophilicity_ev 2.496986842105263

OPENEYE_Name ~{N}-cyclooctyl-4-(4-fluoro-2-methoxy-phenyl)-1~{H}-pyrrole-2-carboxamide

SMILES c1cc(cc(c1c2cc([nH]c2)C(=O)NC3CCCCCCC3)OC)F

Canonical_SMILES COc1cc(F)ccc1c1c[nH]c(c1)C(=O)NC1CCCCCCC1

InChI 1/C20H25FN2O2/c1-25-19-12-15(21)9-10-17(19)14-11-18(22-13-14)20(24)23-16-7-5-3-2-4-6-8-16/h9-13,16,22H,2-8H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H25FN2O2/c1-25-19-12-15(21)9-10-17(19)14-11-18(22-13-14)20(24)23-16-7-5-3-2-4-6-8-16/h9-13,16,22H,2-8H2,1H3,(H,23,24)

AuxInfo 1/1/N:20,12,13,14,15,16,17,18,2,1,3,4,5,7,9,19,6,10,8,11,25,21,22,23,24/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d5s6;s4d6;s2d4;d3;s10;;s12;s12;s13;s14;s15;s16;s17s18;;s5s10;s11s19;d11;s8s20;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s22;/rC:2.5827,-.7035,0;3.1725,-1.5174,0;;1.7677,-2.5356,0;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;1.1778,-1.7216,0;2.768,-2.4376,0;-.3065,.9518,0;-1.2577,1.2604,0;-6.14,.2723,0;-5.4663,-.4784,0;-6.0871,1.2759,0;-4.463,-.5362,0;-5.3367,1.9444,0;-3.7124,.1323,0;-4.3333,1.8865,0;-3.6651,1.1311,0;-.2262,-2.736,0;.5008,1.5426,0;-2.0006,.591,0;-1.466,2.2385,0;.183,-1.8235,0;3.3548,-3.2473,0;2.7859,-.2467,0;3.6697,-1.4643,0;-.2944,-.4041,0;1.5624,-2.9915,0;1.789,1.1056,0;-6.6154,.4271,0;-6.4128,-.1467,0;-5.9124,-.7041,0;-5.3643,-.9678,0;-6.3125,1.7222,0;-6.5764,1.1729,0;-4.62,-1.0109,0;-4.0451,-.8108,0;-5.1796,2.4191,0;-5.7545,2.2189,0;-3.4863,-.3137,0;-3.2235,.237,0;-3.8861,2.1101,0;-4.4341,2.3763,0;-3.391,1.5493,0;.2301,-2.9405,0;-.6824,-2.5314,0;-.4307,-3.1922,0;.5,2.0426,0;-1.8964,.102,0;

Duplicates CHEMBL5199699

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199699.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199699.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199699.sdf

Formula	C₂₀H₂₅FN₂O₂
MW	344.43
InChIKey	IBILCHWJPRSVLW-MPIMZMORNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.86
logP	5.063
PSA	54.12
MR	97.2099
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.41816
PM7_Total_Energy_ev	-4222.65083
PM7_Electronic_Energy_ev	-32644.9719
PM7_Dipole_Debye	1.65075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-0.306
PM7_COSMO_Area_square_ang	366.07
PM7_COSMO_Volue_cubic_ang	426.87
PM7_Electron_Affinity_ev	0.306
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	8.721
PM7_Global_Hardness_ev	4.3605
PM7_Global_Softness_ev	0.2293314986813439
PM7_Chemical_Potential_ev	-4.6665
PM7_Electronigativity_ev	4.6665
PM7_Back_Donation_Energy_ev	-1.090125
PM7_Electrophilicity_ev	2.496986842105263
OPENEYE_Name	~{N}-cyclooctyl-4-(4-fluoro-2-methoxy-phenyl)-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc(cc(c1c2cc([nH]c2)C(=O)NC3CCCCCCC3)OC)F
Canonical_SMILES	COc1cc(F)ccc1c1c[nH]c(c1)C(=O)NC1CCCCCCC1
InChI	1/C20H25FN2O2/c1-25-19-12-15(21)9-10-17(19)14-11-18(22-13-14)20(24)23-16-7-5-3-2-4-6-8-16/h9-13,16,22H,2-8H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H25FN2O2/c1-25-19-12-15(21)9-10-17(19)14-11-18(22-13-14)20(24)23-16-7-5-3-2-4-6-8-16/h9-13,16,22H,2-8H2,1H3,(H,23,24)
AuxInfo	1/1/N:20,12,13,14,15,16,17,18,2,1,3,4,5,7,9,19,6,10,8,11,25,21,22,23,24/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d5s6;s4d6;s2d4;d3;s10;;s12;s12;s13;s14;s15;s16;s17s18;;s5s10;s11s19;d11;s8s20;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s22;/rC:2.5827,-.7035,0;3.1725,-1.5174,0;;1.7677,-2.5356,0;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;1.1778,-1.7216,0;2.768,-2.4376,0;-.3065,.9518,0;-1.2577,1.2604,0;-6.14,.2723,0;-5.4663,-.4784,0;-6.0871,1.2759,0;-4.463,-.5362,0;-5.3367,1.9444,0;-3.7124,.1323,0;-4.3333,1.8865,0;-3.6651,1.1311,0;-.2262,-2.736,0;.5008,1.5426,0;-2.0006,.591,0;-1.466,2.2385,0;.183,-1.8235,0;3.3548,-3.2473,0;2.7859,-.2467,0;3.6697,-1.4643,0;-.2944,-.4041,0;1.5624,-2.9915,0;1.789,1.1056,0;-6.6154,.4271,0;-6.4128,-.1467,0;-5.9124,-.7041,0;-5.3643,-.9678,0;-6.3125,1.7222,0;-6.5764,1.1729,0;-4.62,-1.0109,0;-4.0451,-.8108,0;-5.1796,2.4191,0;-5.7545,2.2189,0;-3.4863,-.3137,0;-3.2235,.237,0;-3.8861,2.1101,0;-4.4341,2.3763,0;-3.391,1.5493,0;.2301,-2.9405,0;-.6824,-2.5314,0;-.4307,-3.1922,0;.5,2.0426,0;-1.8964,.102,0;
Duplicates	CHEMBL5199699
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199699.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199699.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199699.sdf