CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199050 (2541992)

Formula C₂₄H₂₁FN₂O₂

MW 388.44

InChIKey QQGJTBZONBVLGT-HXTKINSTNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.54

logP 5.2872

PSA 41.57

MR 113.144

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.67693

PM7_Total_Energy_ev -4657.58374

PM7_Electronic_Energy_ev -34973.84138

PM7_Dipole_Debye 3.417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.943

PM7_LUMO_Energy_ev -0.265

PM7_COSMO_Area_square_ang 426.27

PM7_COSMO_Volue_cubic_ang 475.39

PM7_Electron_Affinity_ev 0.265

PM7_Ionization_Energy_ev 7.943

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.104

PM7_Electronigativity_ev 4.104

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 2.193646262047408

OPENEYE_Name benzyl ~{N}-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]phenyl]carbamate

SMILES C#CCN(c1ccc(cc1)NC(=O)OCc2ccccc2)Cc3ccc(cc3)F

Canonical_SMILES C#CCN(c1ccc(cc1)NC(=O)OCc1ccccc1)Cc1ccc(cc1)F

InChI 1/C24H21FN2O2/c1-2-16-27(17-19-8-10-21(25)11-9-19)23-14-12-22(13-15-23)26-24(28)29-18-20-6-4-3-5-7-20/h1,3-15H,16-18H2,(H,26,28)/f/h26H

InChI_3D 1S/C24H21FN2O2/c1-2-16-27(17-19-8-10-21(25)11-9-19)23-14-12-22(13-15-23)26-24(28)29-18-20-6-4-3-5-7-20/h1,3-15H,16-18H2,(H,26,28)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,14,15,10,11,12,13,22,23,24,16,17,20,18,19,21,29,25,26,27,28/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;;;d10;s11;d8;s9;s8d9;d6s7;s10d11;s12d13;s14d15;;s2;s16;s17;s18s21;s19s22s23;d21;s21s24;s20;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s24;s24;s25;/rC:-6.9372,6.0156,0;-6.0712,6.5156,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2066,10.0131,0;-3.4716,10.0131,0;-2.5966,5.5079,0;-1.7291,7.0104,0;-3.4672,6.0105,0;-2.5997,7.513,0;-5.2066,11.0183,0;-3.4716,11.0183,0;-4.3391,9.5156,0;0,2.0104,0;-1.7321,6.0104,0;-3.4731,7.0156,0;-4.3391,11.526,0;-.866,4.5104,0;-5.2052,7.0156,0;-4.3391,8.5156,0;0,3.0104,0;-.866,5.5104,0;-4.3391,7.5156,0;-1.7321,4.0104,0;0,4.0104,0;-4.3391,12.526,0;-7.3702,5.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.6393,9.7625,0;-3.039,9.7625,0;-2.5959,5.0079,0;-1.2958,7.2598,0;-3.8995,5.7592,0;-2.5982,8.013,0;-5.6404,11.267,0;-3.0379,11.267,0;-5.4552,7.4486,0;-4.9552,6.5826,0;-3.8391,8.5156,0;-4.8391,8.5156,0;-.5,3.0104,0;.5,3.0104,0;-.433,5.7604,0;

Duplicates CHEMBL5199050

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199050.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199050.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199050.sdf

Formula	C₂₄H₂₁FN₂O₂
MW	388.44
InChIKey	QQGJTBZONBVLGT-HXTKINSTNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.54
logP	5.2872
PSA	41.57
MR	113.144
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.67693
PM7_Total_Energy_ev	-4657.58374
PM7_Electronic_Energy_ev	-34973.84138
PM7_Dipole_Debye	3.417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.943
PM7_LUMO_Energy_ev	-0.265
PM7_COSMO_Area_square_ang	426.27
PM7_COSMO_Volue_cubic_ang	475.39
PM7_Electron_Affinity_ev	0.265
PM7_Ionization_Energy_ev	7.943
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.104
PM7_Electronigativity_ev	4.104
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	2.193646262047408
OPENEYE_Name	benzyl ~{N}-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]phenyl]carbamate
SMILES	C#CCN(c1ccc(cc1)NC(=O)OCc2ccccc2)Cc3ccc(cc3)F
Canonical_SMILES	C#CCN(c1ccc(cc1)NC(=O)OCc1ccccc1)Cc1ccc(cc1)F
InChI	1/C24H21FN2O2/c1-2-16-27(17-19-8-10-21(25)11-9-19)23-14-12-22(13-15-23)26-24(28)29-18-20-6-4-3-5-7-20/h1,3-15H,16-18H2,(H,26,28)/f/h26H
InChI_3D	1S/C24H21FN2O2/c1-2-16-27(17-19-8-10-21(25)11-9-19)23-14-12-22(13-15-23)26-24(28)29-18-20-6-4-3-5-7-20/h1,3-15H,16-18H2,(H,26,28)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,14,15,10,11,12,13,22,23,24,16,17,20,18,19,21,29,25,26,27,28/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;;;d10;s11;d8;s9;s8d9;d6s7;s10d11;s12d13;s14d15;;s2;s16;s17;s18s21;s19s22s23;d21;s21s24;s20;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s24;s24;s25;/rC:-6.9372,6.0156,0;-6.0712,6.5156,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2066,10.0131,0;-3.4716,10.0131,0;-2.5966,5.5079,0;-1.7291,7.0104,0;-3.4672,6.0105,0;-2.5997,7.513,0;-5.2066,11.0183,0;-3.4716,11.0183,0;-4.3391,9.5156,0;0,2.0104,0;-1.7321,6.0104,0;-3.4731,7.0156,0;-4.3391,11.526,0;-.866,4.5104,0;-5.2052,7.0156,0;-4.3391,8.5156,0;0,3.0104,0;-.866,5.5104,0;-4.3391,7.5156,0;-1.7321,4.0104,0;0,4.0104,0;-4.3391,12.526,0;-7.3702,5.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.6393,9.7625,0;-3.039,9.7625,0;-2.5959,5.0079,0;-1.2958,7.2598,0;-3.8995,5.7592,0;-2.5982,8.013,0;-5.6404,11.267,0;-3.0379,11.267,0;-5.4552,7.4486,0;-4.9552,6.5826,0;-3.8391,8.5156,0;-4.8391,8.5156,0;-.5,3.0104,0;.5,3.0104,0;-.433,5.7604,0;
Duplicates	CHEMBL5199050
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199050.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199050.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199050.sdf