CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192057 (2534417)

Formula C₂₄H₂₁FN₂O₂

MW 388.44

InChIKey DJWKVSDUOMVCDV-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 4.7448

PSA 51.22

MR 109.365

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.90584

PM7_Total_Energy_ev -4657.3346

PM7_Electronic_Energy_ev -35932.95695

PM7_Dipole_Debye 4.58721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 413.85

PM7_COSMO_Volue_cubic_ang 466.56

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 8.399

PM7_Global_Hardness_ev 4.1995

PM7_Global_Softness_ev 0.2381235861412073

PM7_Chemical_Potential_ev -4.9755

PM7_Electronigativity_ev 4.9755

PM7_Back_Donation_Energy_ev -1.049875

PM7_Electrophilicity_ev 2.947446154304084

OPENEYE_Name 3-[4-(6-cyclopropyl-3-pyridyl)phenyl]-~{N}-(4-fluorophenyl)oxetane-3-carboxamide

SMILES c1cc(ccc1c2ccc(nc2)C3CC3)C4(COC4)C(=O)Nc5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)NC(=O)C1(COC1)c1ccc(cc1)c1ccc(nc1)C1CC1

InChI 1/C24H21FN2O2/c25-20-8-10-21(11-9-20)27-23(28)24(14-29-15-24)19-6-3-16(4-7-19)18-5-12-22(26-13-18)17-1-2-17/h3-13,17H,1-2,14-15H2,(H,27,28)/f/h27H

InChI_3D 1S/C24H21FN2O2/c25-20-8-10-21(11-9-20)27-23(28)24(14-29-15-24)19-6-3-16(4-7-19)18-5-12-22(26-13-18)17-1-2-17/h3-13,17H,1-2,14-15H2,(H,27,28)

AuxInfo 1/1/N:19,20,1,2,3,4,5,8,9,6,7,10,11,21,22,12,23,13,14,16,15,17,18,24,29,25,26,27,28/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;;d6;s7;d3;;s1d2;s3d11s12;s4d5;s6d7;s8d9;s10;;;s19;;;s17s19s20;s14s18s21s22;s11d17;s15s18;d18;s21s22;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;/rC:1.7284,-1.0038,0;2.5981,.4975,0;;2.5982,-1.5076,0;3.4679,-.0063,0;4.6082,-6.0003,0;3.1069,-5.1306,0;4.1044,-6.8701,0;2.6031,-6.0004,0;-.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4724,-1.0115,0;4.107,-5.135,0;3.0992,-6.8746,0;-.8675,1.5027,0;4.1095,-3.403,0;-1.3958,2.9429,0;-2.3801,2.7667,0;5.8519,-2.3899,0;5.4879,-1.0235,0;-1.735,2.0001,0;4.9867,-1.8887,0;0,2.0104,0;4.6082,-4.2697,0;3.1095,-3.4015,0;6.3531,-1.5247,0;2.598,-7.7399,0;1.2947,-1.2525,0;2.5981,.9975,0;0,-.5,0;2.596,-2.0076,0;3.9006,.2443,0;5.1082,-6.0003,0;2.8582,-4.6969,0;4.355,-7.3028,0;2.1031,-5.9982,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.3973,3.4429,0;-.9031,2.8577,0;-2.8127,2.5159,0;-2.5522,3.2361,0;5.6013,-2.8225,0;6.2845,-2.6405,0;5.7385,-.5908,0;5.0552,-.7728,0;-2.0555,1.6164,0;5.1082,-4.2704,0;

Duplicates CHEMBL5192057

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192057.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192057.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192057.sdf

Formula	C₂₄H₂₁FN₂O₂
MW	388.44
InChIKey	DJWKVSDUOMVCDV-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	4.7448
PSA	51.22
MR	109.365
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.90584
PM7_Total_Energy_ev	-4657.3346
PM7_Electronic_Energy_ev	-35932.95695
PM7_Dipole_Debye	4.58721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	413.85
PM7_COSMO_Volue_cubic_ang	466.56
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	8.399
PM7_Global_Hardness_ev	4.1995
PM7_Global_Softness_ev	0.2381235861412073
PM7_Chemical_Potential_ev	-4.9755
PM7_Electronigativity_ev	4.9755
PM7_Back_Donation_Energy_ev	-1.049875
PM7_Electrophilicity_ev	2.947446154304084
OPENEYE_Name	3-[4-(6-cyclopropyl-3-pyridyl)phenyl]-~{N}-(4-fluorophenyl)oxetane-3-carboxamide
SMILES	c1cc(ccc1c2ccc(nc2)C3CC3)C4(COC4)C(=O)Nc5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)NC(=O)C1(COC1)c1ccc(cc1)c1ccc(nc1)C1CC1
InChI	1/C24H21FN2O2/c25-20-8-10-21(11-9-20)27-23(28)24(14-29-15-24)19-6-3-16(4-7-19)18-5-12-22(26-13-18)17-1-2-17/h3-13,17H,1-2,14-15H2,(H,27,28)/f/h27H
InChI_3D	1S/C24H21FN2O2/c25-20-8-10-21(11-9-20)27-23(28)24(14-29-15-24)19-6-3-16(4-7-19)18-5-12-22(26-13-18)17-1-2-17/h3-13,17H,1-2,14-15H2,(H,27,28)
AuxInfo	1/1/N:19,20,1,2,3,4,5,8,9,6,7,10,11,21,22,12,23,13,14,16,15,17,18,24,29,25,26,27,28/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;;d6;s7;d3;;s1d2;s3d11s12;s4d5;s6d7;s8d9;s10;;;s19;;;s17s19s20;s14s18s21s22;s11d17;s15s18;d18;s21s22;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;/rC:1.7284,-1.0038,0;2.5981,.4975,0;;2.5982,-1.5076,0;3.4679,-.0063,0;4.6082,-6.0003,0;3.1069,-5.1306,0;4.1044,-6.8701,0;2.6031,-6.0004,0;-.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4724,-1.0115,0;4.107,-5.135,0;3.0992,-6.8746,0;-.8675,1.5027,0;4.1095,-3.403,0;-1.3958,2.9429,0;-2.3801,2.7667,0;5.8519,-2.3899,0;5.4879,-1.0235,0;-1.735,2.0001,0;4.9867,-1.8887,0;0,2.0104,0;4.6082,-4.2697,0;3.1095,-3.4015,0;6.3531,-1.5247,0;2.598,-7.7399,0;1.2947,-1.2525,0;2.5981,.9975,0;0,-.5,0;2.596,-2.0076,0;3.9006,.2443,0;5.1082,-6.0003,0;2.8582,-4.6969,0;4.355,-7.3028,0;2.1031,-5.9982,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.3973,3.4429,0;-.9031,2.8577,0;-2.8127,2.5159,0;-2.5522,3.2361,0;5.6013,-2.8225,0;6.2845,-2.6405,0;5.7385,-.5908,0;5.0552,-.7728,0;-2.0555,1.6164,0;5.1082,-4.2704,0;
Duplicates	CHEMBL5192057
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192057.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192057.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192057.sdf