CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197490_p0 (2540355)

Formula C₂₆H₂₇BrFN₃O₂

MW 512.42

InChIKey YQBUNHYRWANHPP-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

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 2

XLogP3 0

XLogP 5.76

logP 6.0762

PSA 61.44

MR 132.887

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.56484

PM7_Total_Energy_ev -5395.10328

PM7_Electronic_Energy_ev -47959.37341

PM7_Dipole_Debye 6.07929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 471.88

PM7_COSMO_Volue_cubic_ang 570.51

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -4.9705

PM7_Electronigativity_ev 4.9705

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 3.195688817746734

OPENEYE_Name 3-bromo-~{N}-[[2-(diethylaminomethyl)phenyl]methyl]-5-[(4-fluorobenzoyl)amino]benzamide

SMILES c1ccc(c(c1)CNC(=O)c2cc(cc(c2)Br)NC(=O)c3ccc(cc3)F)CN(CC)CC

Canonical_SMILES CCN(Cc1ccccc1CNC(=O)c1cc(Br)cc(c1)NC(=O)c1ccc(cc1)F)CC

InChI 1/C26H27BrFN3O2/c1-3-31(4-2)17-20-8-6-5-7-19(20)16-29-25(32)21-13-22(27)15-24(14-21)30-26(33)18-9-11-23(28)12-10-18/h5-15H,3-4,16-17H2,1-2H3,(H,29,32)(H,30,33)/f/h29-30H

InChI_3D 1S/C26H27BrFN3O2/c1-3-31(4-2)17-20-8-6-5-7-19(20)16-29-25(32)21-13-22(27)15-24(14-21)30-26(33)18-9-11-23(28)12-10-18/h5-15H,3-4,16-17H2,1-2H3,(H,29,32)(H,30,33)

AuxInfo 1/1/N:21,22,25,26,1,2,5,6,3,4,7,8,10,9,11,23,24,12,14,15,13,18,17,16,20,19,33,32,28,27,29,31,30/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;s3d4;d9s10;d5;d6s14;s9d11;s7d8;d10s11;s12;s13;;;s14;s15;s21;s22;s16s19;s20s23;s24s25s26;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:;-.8675,.4975,0;6.938,6.9911,0;5.203,6.9912,0;.8675,.4975,0;-.8675,1.5027,0;6.938,7.9963,0;5.203,7.9964,0;4.3389,3.4925,0;5.2043,1.9886,0;6.0741,3.4898,0;6.0704,6.4937,0;4.3345,2.4925,0;.8675,1.5027,0;0,2.0104,0;5.2043,3.9937,0;6.0705,8.5041,0;6.0785,2.4847,0;6.0704,5.4937,0;3.467,1.995,0;-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;5.2043,4.9937,0;2.6025,2.4976,0;0,4.0104,0;6.9364,4.9936,0;3.4641,.995,0;6.0706,9.5041,0;6.9438,1.9834,0;0,-.5,0;-1.3001,.2469,0;7.3706,6.7405,0;4.7703,6.7406,0;1.3001,.2469,0;-1.3012,1.7514,0;7.3718,8.245,0;4.7693,8.2452,0;3.9063,3.7431,0;5.2021,1.4886,0;6.5067,3.7405,0;-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;4.7713,5.2437,0;2.604,2.9976,0;

Duplicates CHEMBL5197490_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197490_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197490_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197490_p0.sdf

Formula	C₂₆H₂₇BrFN₃O₂
MW	512.42
InChIKey	YQBUNHYRWANHPP-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
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	2
XLogP3	0
XLogP	5.76
logP	6.0762
PSA	61.44
MR	132.887
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.56484
PM7_Total_Energy_ev	-5395.10328
PM7_Electronic_Energy_ev	-47959.37341
PM7_Dipole_Debye	6.07929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	471.88
PM7_COSMO_Volue_cubic_ang	570.51
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-4.9705
PM7_Electronigativity_ev	4.9705
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	3.195688817746734
OPENEYE_Name	3-bromo-~{N}-[[2-(diethylaminomethyl)phenyl]methyl]-5-[(4-fluorobenzoyl)amino]benzamide
SMILES	c1ccc(c(c1)CNC(=O)c2cc(cc(c2)Br)NC(=O)c3ccc(cc3)F)CN(CC)CC
Canonical_SMILES	CCN(Cc1ccccc1CNC(=O)c1cc(Br)cc(c1)NC(=O)c1ccc(cc1)F)CC
InChI	1/C26H27BrFN3O2/c1-3-31(4-2)17-20-8-6-5-7-19(20)16-29-25(32)21-13-22(27)15-24(14-21)30-26(33)18-9-11-23(28)12-10-18/h5-15H,3-4,16-17H2,1-2H3,(H,29,32)(H,30,33)/f/h29-30H
InChI_3D	1S/C26H27BrFN3O2/c1-3-31(4-2)17-20-8-6-5-7-19(20)16-29-25(32)21-13-22(27)15-24(14-21)30-26(33)18-9-11-23(28)12-10-18/h5-15H,3-4,16-17H2,1-2H3,(H,29,32)(H,30,33)
AuxInfo	1/1/N:21,22,25,26,1,2,5,6,3,4,7,8,10,9,11,23,24,12,14,15,13,18,17,16,20,19,33,32,28,27,29,31,30/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;s3d4;d9s10;d5;d6s14;s9d11;s7d8;d10s11;s12;s13;;;s14;s15;s21;s22;s16s19;s20s23;s24s25s26;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:;-.8675,.4975,0;6.938,6.9911,0;5.203,6.9912,0;.8675,.4975,0;-.8675,1.5027,0;6.938,7.9963,0;5.203,7.9964,0;4.3389,3.4925,0;5.2043,1.9886,0;6.0741,3.4898,0;6.0704,6.4937,0;4.3345,2.4925,0;.8675,1.5027,0;0,2.0104,0;5.2043,3.9937,0;6.0705,8.5041,0;6.0785,2.4847,0;6.0704,5.4937,0;3.467,1.995,0;-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;5.2043,4.9937,0;2.6025,2.4976,0;0,4.0104,0;6.9364,4.9936,0;3.4641,.995,0;6.0706,9.5041,0;6.9438,1.9834,0;0,-.5,0;-1.3001,.2469,0;7.3706,6.7405,0;4.7703,6.7406,0;1.3001,.2469,0;-1.3012,1.7514,0;7.3718,8.245,0;4.7693,8.2452,0;3.9063,3.7431,0;5.2021,1.4886,0;6.5067,3.7405,0;-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;4.7713,5.2437,0;2.604,2.9976,0;
Duplicates	CHEMBL5197490_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197490_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197490_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197490_p0.sdf