CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190745_p0 (2532998)

Formula C₂₆H₂₈FN₃O₂

MW 433.53

InChIKey AUAVVJVUZIVRMU-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

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 0

XLogP3 0

XLogP 4.96

logP 5.3137

PSA 61.44

MR 125.187

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.93382

PM7_Total_Energy_ev -5186.15197

PM7_Electronic_Energy_ev -45887.56654

PM7_Dipole_Debye 6.18089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev -1.067

PM7_COSMO_Area_square_ang 447.33

PM7_COSMO_Volue_cubic_ang 541

PM7_Electron_Affinity_ev 1.067

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 3.131780854533594

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

SMILES c1ccc(c(c1)CNC(=O)c2cccc(c2)NC(=O)c3cccc(c3)F)CN(CC)CC

Canonical_SMILES CCN(Cc1ccccc1CNC(=O)c1cccc(c1)NC(=O)c1cccc(c1)F)CC

InChI 1/C26H28FN3O2/c1-3-30(4-2)18-22-10-6-5-9-21(22)17-28-25(31)20-12-8-14-24(16-20)29-26(32)19-11-7-13-23(27)15-19/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)(H,29,32)/f/h28-29H

InChI_3D 1S/C26H28FN3O2/c1-3-30(4-2)18-22-10-6-5-9-21(22)17-28-25(31)20-12-8-14-24(16-20)29-26(32)19-11-7-13-23(27)15-19/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)(H,29,32)

AuxInfo 1/1/N:21,22,25,26,1,2,4,3,7,8,6,5,10,9,12,11,23,24,14,13,15,16,18,17,19,20,32,28,27,29,30,31/E:(1,2)(3,4)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3;s4;;;s5d11;s6d12;d7;d8s15;d9s11;d10s12;s13;s14;;;s15;s16;s21;s22;s17s20;s19s23;s24s25s26;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:;-.8675,.4975,0;6.0695,2.4848,0;6.962,7.9952,0;5.1998,1.9912,0;6.9532,6.9952,0;.8675,.4975,0;-.8675,1.5027,0;6.0739,3.49,0;6.0944,8.5028,0;4.339,3.4977,0;5.2181,7.0054,0;4.3345,2.4925,0;6.0857,6.4977,0;.8675,1.5027,0;0,2.0104,0;5.2087,4.0015,0;5.2181,8.0105,0;3.467,1.995,0;6.0813,5.4977,0;-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;3.4641,.995,0;6.9451,4.9939,0;4.355,8.5156,0;0,-.5,0;-1.3001,.2469,0;6.5011,2.2323,0;7.3968,8.242,0;5.1976,1.4912,0;7.3848,6.7426,0;1.3001,.2469,0;-1.3012,1.7514,0;6.5088,3.7368,0;6.0988,9.0028,0;3.9063,3.7483,0;4.7844,6.7567,0;-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;4.7812,5.2534,0;2.604,2.9976,0;

Duplicates CHEMBL5190745_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190745_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190745_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190745_p0.sdf

Formula	C₂₆H₂₈FN₃O₂
MW	433.53
InChIKey	AUAVVJVUZIVRMU-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
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	0
XLogP3	0
XLogP	4.96
logP	5.3137
PSA	61.44
MR	125.187
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.93382
PM7_Total_Energy_ev	-5186.15197
PM7_Electronic_Energy_ev	-45887.56654
PM7_Dipole_Debye	6.18089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	-1.067
PM7_COSMO_Area_square_ang	447.33
PM7_COSMO_Volue_cubic_ang	541
PM7_Electron_Affinity_ev	1.067
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	3.131780854533594
OPENEYE_Name	~{N}-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(3-fluorobenzoyl)amino]benzamide
SMILES	c1ccc(c(c1)CNC(=O)c2cccc(c2)NC(=O)c3cccc(c3)F)CN(CC)CC
Canonical_SMILES	CCN(Cc1ccccc1CNC(=O)c1cccc(c1)NC(=O)c1cccc(c1)F)CC
InChI	1/C26H28FN3O2/c1-3-30(4-2)18-22-10-6-5-9-21(22)17-28-25(31)20-12-8-14-24(16-20)29-26(32)19-11-7-13-23(27)15-19/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)(H,29,32)/f/h28-29H
InChI_3D	1S/C26H28FN3O2/c1-3-30(4-2)18-22-10-6-5-9-21(22)17-28-25(31)20-12-8-14-24(16-20)29-26(32)19-11-7-13-23(27)15-19/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)(H,29,32)
AuxInfo	1/1/N:21,22,25,26,1,2,4,3,7,8,6,5,10,9,12,11,23,24,14,13,15,16,18,17,19,20,32,28,27,29,30,31/E:(1,2)(3,4)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3;s4;;;s5d11;s6d12;d7;d8s15;d9s11;d10s12;s13;s14;;;s15;s16;s21;s22;s17s20;s19s23;s24s25s26;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:;-.8675,.4975,0;6.0695,2.4848,0;6.962,7.9952,0;5.1998,1.9912,0;6.9532,6.9952,0;.8675,.4975,0;-.8675,1.5027,0;6.0739,3.49,0;6.0944,8.5028,0;4.339,3.4977,0;5.2181,7.0054,0;4.3345,2.4925,0;6.0857,6.4977,0;.8675,1.5027,0;0,2.0104,0;5.2087,4.0015,0;5.2181,8.0105,0;3.467,1.995,0;6.0813,5.4977,0;-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;3.4641,.995,0;6.9451,4.9939,0;4.355,8.5156,0;0,-.5,0;-1.3001,.2469,0;6.5011,2.2323,0;7.3968,8.242,0;5.1976,1.4912,0;7.3848,6.7426,0;1.3001,.2469,0;-1.3012,1.7514,0;6.5088,3.7368,0;6.0988,9.0028,0;3.9063,3.7483,0;4.7844,6.7567,0;-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;4.7812,5.2534,0;2.604,2.9976,0;
Duplicates	CHEMBL5190745_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190745_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190745_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190745_p0.sdf