CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199323_p7 (2542279)

Formula C₂₇H₃₁FN₃O₂

MW 448.56

InChIKey QPDRTLJVRYSGHG-USTPMFHRNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.26

logP 4.205

PSA 62.64

MR 131.411

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.04604

PM7_Total_Energy_ev -5343.87835

PM7_Electronic_Energy_ev -49417.70099

PM7_Dipole_Debye 11.21601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.309

PM7_LUMO_Energy_ev -3.506

PM7_COSMO_Area_square_ang 456.56

PM7_COSMO_Volue_cubic_ang 566.95

PM7_Electron_Affinity_ev 3.506

PM7_Ionization_Energy_ev 11.309

PM7_Energy_Gap_ev 7.803

PM7_Global_Hardness_ev 3.9015

PM7_Global_Softness_ev 0.2563116749967961

PM7_Chemical_Potential_ev -7.4075

PM7_Electronigativity_ev 7.4075

PM7_Back_Donation_Energy_ev -0.975375

PM7_Electrophilicity_ev 7.032046168140459

OPENEYE_Name diethyl-[[2-[[[3-[(4-fluorobenzoyl)amino]-4-methyl-benzoyl]amino]methyl]phenyl]methyl]ammonium

SMILES c1ccc(c(c1)CNC(=O)c2ccc(c(c2)NC(=O)c3ccc(cc3)F)C)C[NH+](CC)CC

Canonical_SMILES CC[NH+](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)/p+1/fC27H31FN3O2/h29-31H/q+1

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)/p+1

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:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;2,4.0104,0;-2,4.0104,0;1.735,2.0001,0;0,3.0104,0;1,4.0104,0;-1,4.0104,0;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;2,3.5104,0;2,4.5104,0;2.5,4.0104,0;-2,4.5104,0;-2,3.5104,0;-2.5,4.0104,0;1.9837,1.5664,0;1.4863,2.4339,0;.5,3.0104,0;-.5,3.0104,0;1,4.5104,0;1,3.5104,0;-1,3.5104,0;-1,4.5104,0;5.6472,5.2496,0;2.604,2.9976,0;0,4.5104,0;

Duplicates CHEMBL5199323_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199323_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199323_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199323_p7.sdf

Formula	C₂₇H₃₁FN₃O₂
MW	448.56
InChIKey	QPDRTLJVRYSGHG-USTPMFHRNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.26
logP	4.205
PSA	62.64
MR	131.411
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.04604
PM7_Total_Energy_ev	-5343.87835
PM7_Electronic_Energy_ev	-49417.70099
PM7_Dipole_Debye	11.21601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.309
PM7_LUMO_Energy_ev	-3.506
PM7_COSMO_Area_square_ang	456.56
PM7_COSMO_Volue_cubic_ang	566.95
PM7_Electron_Affinity_ev	3.506
PM7_Ionization_Energy_ev	11.309
PM7_Energy_Gap_ev	7.803
PM7_Global_Hardness_ev	3.9015
PM7_Global_Softness_ev	0.2563116749967961
PM7_Chemical_Potential_ev	-7.4075
PM7_Electronigativity_ev	7.4075
PM7_Back_Donation_Energy_ev	-0.975375
PM7_Electrophilicity_ev	7.032046168140459
OPENEYE_Name	diethyl-[[2-[[[3-[(4-fluorobenzoyl)amino]-4-methyl-benzoyl]amino]methyl]phenyl]methyl]ammonium
SMILES	c1ccc(c(c1)CNC(=O)c2ccc(c(c2)NC(=O)c3ccc(cc3)F)C)C[NH+](CC)CC
Canonical_SMILES	CC[NH+](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)/p+1/fC27H31FN3O2/h29-31H/q+1
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)/p+1
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:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;2,4.0104,0;-2,4.0104,0;1.735,2.0001,0;0,3.0104,0;1,4.0104,0;-1,4.0104,0;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;2,3.5104,0;2,4.5104,0;2.5,4.0104,0;-2,4.5104,0;-2,3.5104,0;-2.5,4.0104,0;1.9837,1.5664,0;1.4863,2.4339,0;.5,3.0104,0;-.5,3.0104,0;1,4.5104,0;1,3.5104,0;-1,3.5104,0;-1,4.5104,0;5.6472,5.2496,0;2.604,2.9976,0;0,4.5104,0;
Duplicates	CHEMBL5199323_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199323_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199323_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199323_p7.sdf