CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199323_p0 (2542278)

Formula C₂₇H₃₀FN₃O₂

MW 447.55

InChIKey QPDRTLJVRYSGHG-CYSPOYASNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.26

logP 5.6221

PSA 61.44

MR 130.153

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.38076

PM7_Total_Energy_ev -5336.27624

PM7_Electronic_Energy_ev -48383.82802

PM7_Dipole_Debye 5.95163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.967

PM7_COSMO_Area_square_ang 463.12

PM7_COSMO_Volue_cubic_ang 562.81

PM7_Electron_Affinity_ev 0.967

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 7.762

PM7_Global_Hardness_ev 3.881

PM7_Global_Softness_ev 0.2576655501159495

PM7_Chemical_Potential_ev -4.848

PM7_Electronigativity_ev 4.848

PM7_Back_Donation_Energy_ev -0.97025

PM7_Electrophilicity_ev 3.0279701107961867

OPENEYE_Name ~{N}-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-4-methyl-benzamide

SMILES c1ccc(c(c1)CNC(=O)c2ccc(c(c2)NC(=O)c3ccc(cc3)F)C)CN(CC)CC

Canonical_SMILES CCN(Cc1ccccc1CNC(=O)c1ccc(c(c1)NC(=O)c1ccc(cc1)F)C)CC

InChI 1/C27H30FN3O2/c1-4-31(5-2)18-23-9-7-6-8-22(23)17-29-26(32)21-11-10-19(3)25(16-21)30-27(33)20-12-14-24(28)15-13-20/h6-16H,4-5,17-18H2,1-3H3,(H,29,32)(H,30,33)/f/h29-30H

InChI_3D 1S/C27H30FN3O2/c1-4-31(5-2)18-23-9-7-6-8-22(23)17-29-26(32)21-11-10-19(3)25(16-21)30-27(33)20-12-14-24(28)15-13-20/h6-16H,4-5,17-18H2,1-3H3,(H,29,32)(H,30,33)

AuxInfo 1/1/N:22,23,21,26,27,1,2,6,7,8,3,4,5,9,10,11,24,25,16,12,13,14,15,18,17,20,19,33,29,28,30,32,31/E:(1,2)(4,5)(12,13)(14,15)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;d3;d4;s5;;s4d5;s3d11;d6;d7s14;s8;s11d16;s9d10;s12;s13;s16;;;s14;s15;s22;s23;s17s19;s20s24;s25s26s27;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:;-.8675,.4975,0;5.1998,1.9912,0;3.4884,7.0066,0;5.2234,6.999,0;.8675,.4975,0;-.8675,1.5027,0;6.0695,2.4848,0;3.4928,8.0118,0;5.2278,8.0042,0;4.339,3.4977,0;4.3537,6.5053,0;4.3345,2.4925,0;.8675,1.5027,0;0,2.0104,0;6.0739,3.49,0;5.2087,4.0015,0;4.3625,8.5157,0;4.3493,5.5053,0;3.467,1.995,0;6.9436,3.9836,0;-1.7321,5.0104,0;1.7321,5.0104,0;1.735,2.0001,0;0,3.0104,0;-.866,4.5104,0;.866,4.5104,0;5.2131,5.0015,0;2.6025,2.4976,0;0,4.0104,0;3.4811,5.0092,0;3.4641,.995,0;4.3669,9.5157,0;0,-.5,0;-1.3001,.2469,0;5.1976,1.4912,0;3.0546,6.7579,0;5.6549,6.7465,0;1.3001,.2469,0;-1.3012,1.7514,0;6.5011,2.2323,0;3.0601,8.2625,0;5.6626,8.251,0;3.9063,3.7483,0;6.6968,4.4185,0;7.1904,3.5488,0;7.3785,4.2305,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-2.1651,5.2604,0;1.9821,4.5774,0;1.4821,5.4434,0;2.1651,5.2604,0;1.9837,1.5664,0;1.4863,2.4339,0;-.5,3.0104,0;.5,3.0104,0;-.616,4.9434,0;-1.116,4.0774,0;.616,4.9434,0;1.116,4.0774,0;5.6472,5.2496,0;2.604,2.9976,0;

Duplicates CHEMBL5199323_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199323_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199323_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199323_p0.sdf

Formula	C₂₇H₃₀FN₃O₂
MW	447.55
InChIKey	QPDRTLJVRYSGHG-CYSPOYASNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.26
logP	5.6221
PSA	61.44
MR	130.153
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.38076
PM7_Total_Energy_ev	-5336.27624
PM7_Electronic_Energy_ev	-48383.82802
PM7_Dipole_Debye	5.95163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.967
PM7_COSMO_Area_square_ang	463.12
PM7_COSMO_Volue_cubic_ang	562.81
PM7_Electron_Affinity_ev	0.967
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	7.762
PM7_Global_Hardness_ev	3.881
PM7_Global_Softness_ev	0.2576655501159495
PM7_Chemical_Potential_ev	-4.848
PM7_Electronigativity_ev	4.848
PM7_Back_Donation_Energy_ev	-0.97025
PM7_Electrophilicity_ev	3.0279701107961867
OPENEYE_Name	~{N}-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-4-methyl-benzamide
SMILES	c1ccc(c(c1)CNC(=O)c2ccc(c(c2)NC(=O)c3ccc(cc3)F)C)CN(CC)CC
Canonical_SMILES	CCN(Cc1ccccc1CNC(=O)c1ccc(c(c1)NC(=O)c1ccc(cc1)F)C)CC
InChI	1/C27H30FN3O2/c1-4-31(5-2)18-23-9-7-6-8-22(23)17-29-26(32)21-11-10-19(3)25(16-21)30-27(33)20-12-14-24(28)15-13-20/h6-16H,4-5,17-18H2,1-3H3,(H,29,32)(H,30,33)/f/h29-30H
InChI_3D	1S/C27H30FN3O2/c1-4-31(5-2)18-23-9-7-6-8-22(23)17-29-26(32)21-11-10-19(3)25(16-21)30-27(33)20-12-14-24(28)15-13-20/h6-16H,4-5,17-18H2,1-3H3,(H,29,32)(H,30,33)
AuxInfo	1/1/N:22,23,21,26,27,1,2,6,7,8,3,4,5,9,10,11,24,25,16,12,13,14,15,18,17,20,19,33,29,28,30,32,31/E:(1,2)(4,5)(12,13)(14,15)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;d3;d4;s5;;s4d5;s3d11;d6;d7s14;s8;s11d16;s9d10;s12;s13;s16;;;s14;s15;s22;s23;s17s19;s20s24;s25s26s27;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:;-.8675,.4975,0;5.1998,1.9912,0;3.4884,7.0066,0;5.2234,6.999,0;.8675,.4975,0;-.8675,1.5027,0;6.0695,2.4848,0;3.4928,8.0118,0;5.2278,8.0042,0;4.339,3.4977,0;4.3537,6.5053,0;4.3345,2.4925,0;.8675,1.5027,0;0,2.0104,0;6.0739,3.49,0;5.2087,4.0015,0;4.3625,8.5157,0;4.3493,5.5053,0;3.467,1.995,0;6.9436,3.9836,0;-1.7321,5.0104,0;1.7321,5.0104,0;1.735,2.0001,0;0,3.0104,0;-.866,4.5104,0;.866,4.5104,0;5.2131,5.0015,0;2.6025,2.4976,0;0,4.0104,0;3.4811,5.0092,0;3.4641,.995,0;4.3669,9.5157,0;0,-.5,0;-1.3001,.2469,0;5.1976,1.4912,0;3.0546,6.7579,0;5.6549,6.7465,0;1.3001,.2469,0;-1.3012,1.7514,0;6.5011,2.2323,0;3.0601,8.2625,0;5.6626,8.251,0;3.9063,3.7483,0;6.6968,4.4185,0;7.1904,3.5488,0;7.3785,4.2305,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-2.1651,5.2604,0;1.9821,4.5774,0;1.4821,5.4434,0;2.1651,5.2604,0;1.9837,1.5664,0;1.4863,2.4339,0;-.5,3.0104,0;.5,3.0104,0;-.616,4.9434,0;-1.116,4.0774,0;.616,4.9434,0;1.116,4.0774,0;5.6472,5.2496,0;2.604,2.9976,0;
Duplicates	CHEMBL5199323_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199323_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199323_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199323_p0.sdf