CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186949_p7 (2528830)

Formula C₂₇H₂₈FN₄O₂

MW 459.54

InChIKey SRXAZMFXOIUPOP-NZAGDTTFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 3.76828

PSA 86.43

MR 131.16

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.8391

PM7_Total_Energy_ev -5488.55022

PM7_Electronic_Energy_ev -49849.34177

PM7_Dipole_Debye 16.84089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.814

PM7_LUMO_Energy_ev -3.684

PM7_COSMO_Area_square_ang 467.02

PM7_COSMO_Volue_cubic_ang 573.15

PM7_Electron_Affinity_ev 3.684

PM7_Ionization_Energy_ev 11.814

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -7.749

PM7_Electronigativity_ev 7.749

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 7.385854981549816

OPENEYE_Name [2-[[[3-cyano-5-[(4-fluorobenzoyl)amino]benzoyl]amino]methyl]phenyl]methyl-diethyl-ammonium

SMILES C(#N)c1cc(cc(c1)NC(=O)c2ccc(cc2)F)C(=O)NCc3ccccc3C[NH+](CC)CC

Canonical_SMILES CC[NH+](Cc1ccccc1CNC(=O)c1cc(C#N)cc(c1)NC(=O)c1ccc(cc1)F)CC

InChI 1/C27H27FN4O2/c1-3-32(4-2)18-22-8-6-5-7-21(22)17-30-26(33)23-13-19(16-29)14-25(15-23)31-27(34)20-9-11-24(28)12-10-20/h5-15H,3-4,17-18H2,1-2H3,(H,30,33)(H,31,34)/p+1/fC27H28FN4O2/h30-32H/q+1

InChI_3D 1S/C27H27FN4O2/c1-3-32(4-2)18-22-8-6-5-7-21(22)17-30-26(33)23-13-19(16-29)14-25(15-23)31-27(34)20-9-11-24(28)12-10-20/h5-15H,3-4,17-18H2,1-2H3,(H,30,33)(H,31,34)/p+1

AuxInfo 1/1/N:22,23,26,27,2,3,6,7,4,5,8,9,10,11,12,1,24,25,13,14,16,17,15,19,18,21,20,34,28,30,29,31,33,32/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s5;;;;s1d10s11;s4d5;s10d12;d6;d7s16;d11s12;s8d9;s14;s15;;;s16;s17;s22;s23;t1;s18s20;s21s24;s25s26s27;d20;d21;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s30;s31;/rC:6.9326,1.9798,0;;-.8675,.4975,0;6.9554,6.9914,0;5.2204,6.999,0;.8675,.4975,0;-.8675,1.5027,0;6.9598,7.9966,0;5.2248,8.0042,0;5.1998,1.9912,0;6.0739,3.49,0;4.339,3.4977,0;6.0695,2.4848,0;6.0857,6.4977,0;4.3345,2.4925,0;.8675,1.5027,0;0,2.0104,0;5.2087,4.0015,0;6.0946,8.5081,0;6.0813,5.4977,0;3.467,1.995,0;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;7.7957,1.4747,0;5.2131,5.0015,0;2.6025,2.4976,0;0,4.0104,0;6.9451,4.9939,0;3.4641,.995,0;6.099,9.5081,0;0,-.5,0;-1.3001,.2469,0;7.3869,6.7389,0;4.7867,6.7503,0;1.3001,.2469,0;-1.3012,1.7514,0;7.3947,8.2434,0;4.7922,8.2548,0;5.1976,1.4912,0;6.5088,3.7368,0;3.9063,3.7483,0;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;4.7812,5.2534,0;2.604,2.9976,0;0,4.5104,0;

Duplicates CHEMBL5186949_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186949_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186949_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186949_p7.sdf

Formula	C₂₇H₂₈FN₄O₂
MW	459.54
InChIKey	SRXAZMFXOIUPOP-NZAGDTTFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	3.76828
PSA	86.43
MR	131.16
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.8391
PM7_Total_Energy_ev	-5488.55022
PM7_Electronic_Energy_ev	-49849.34177
PM7_Dipole_Debye	16.84089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.814
PM7_LUMO_Energy_ev	-3.684
PM7_COSMO_Area_square_ang	467.02
PM7_COSMO_Volue_cubic_ang	573.15
PM7_Electron_Affinity_ev	3.684
PM7_Ionization_Energy_ev	11.814
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-7.749
PM7_Electronigativity_ev	7.749
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	7.385854981549816
OPENEYE_Name	[2-[[[3-cyano-5-[(4-fluorobenzoyl)amino]benzoyl]amino]methyl]phenyl]methyl-diethyl-ammonium
SMILES	C(#N)c1cc(cc(c1)NC(=O)c2ccc(cc2)F)C(=O)NCc3ccccc3C[NH+](CC)CC
Canonical_SMILES	CC[NH+](Cc1ccccc1CNC(=O)c1cc(C#N)cc(c1)NC(=O)c1ccc(cc1)F)CC
InChI	1/C27H27FN4O2/c1-3-32(4-2)18-22-8-6-5-7-21(22)17-30-26(33)23-13-19(16-29)14-25(15-23)31-27(34)20-9-11-24(28)12-10-20/h5-15H,3-4,17-18H2,1-2H3,(H,30,33)(H,31,34)/p+1/fC27H28FN4O2/h30-32H/q+1
InChI_3D	1S/C27H27FN4O2/c1-3-32(4-2)18-22-8-6-5-7-21(22)17-30-26(33)23-13-19(16-29)14-25(15-23)31-27(34)20-9-11-24(28)12-10-20/h5-15H,3-4,17-18H2,1-2H3,(H,30,33)(H,31,34)/p+1
AuxInfo	1/1/N:22,23,26,27,2,3,6,7,4,5,8,9,10,11,12,1,24,25,13,14,16,17,15,19,18,21,20,34,28,30,29,31,33,32/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s5;;;;s1d10s11;s4d5;s10d12;d6;d7s16;d11s12;s8d9;s14;s15;;;s16;s17;s22;s23;t1;s18s20;s21s24;s25s26s27;d20;d21;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s30;s31;/rC:6.9326,1.9798,0;;-.8675,.4975,0;6.9554,6.9914,0;5.2204,6.999,0;.8675,.4975,0;-.8675,1.5027,0;6.9598,7.9966,0;5.2248,8.0042,0;5.1998,1.9912,0;6.0739,3.49,0;4.339,3.4977,0;6.0695,2.4848,0;6.0857,6.4977,0;4.3345,2.4925,0;.8675,1.5027,0;0,2.0104,0;5.2087,4.0015,0;6.0946,8.5081,0;6.0813,5.4977,0;3.467,1.995,0;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;7.7957,1.4747,0;5.2131,5.0015,0;2.6025,2.4976,0;0,4.0104,0;6.9451,4.9939,0;3.4641,.995,0;6.099,9.5081,0;0,-.5,0;-1.3001,.2469,0;7.3869,6.7389,0;4.7867,6.7503,0;1.3001,.2469,0;-1.3012,1.7514,0;7.3947,8.2434,0;4.7922,8.2548,0;5.1976,1.4912,0;6.5088,3.7368,0;3.9063,3.7483,0;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;4.7812,5.2534,0;2.604,2.9976,0;0,4.5104,0;
Duplicates	CHEMBL5186949_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186949_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186949_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186949_p7.sdf