CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185696_p0_t1 (2527491)

Formula C₂₆H₂₈FN₄O₄

MW 479.53

InChIKey GUALUQRNPAZLGV-AZWHOLSENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 4.328

PSA 108.46

MR 135.267

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.67481

PM7_Total_Energy_ev -5954.38782

PM7_Electronic_Energy_ev -52753.88009

PM7_Dipole_Debye 15.41007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.949

PM7_LUMO_Energy_ev -3.954

PM7_COSMO_Area_square_ang 480.45

PM7_COSMO_Volue_cubic_ang 571.86

PM7_Electron_Affinity_ev 3.954

PM7_Ionization_Energy_ev 11.949

PM7_Energy_Gap_ev 7.995

PM7_Global_Hardness_ev 3.9975

PM7_Global_Softness_ev 0.2501563477173233

PM7_Chemical_Potential_ev -7.9515

PM7_Electronigativity_ev 7.9515

PM7_Back_Donation_Energy_ev -0.999375

PM7_Electrophilicity_ev 7.908236679174484

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

SMILES c1ccc(c(c1)CNC(=O)c2cc(cc(c2)N(=O)=O)NC(=O)c3ccc(cc3)F)C[NH+](CC)CC

Canonical_SMILES CC[NH+](Cc1ccccc1CNC(=O)c1cc(NC(=O)c2ccc(cc2)F)cc(c1)N(=O)=O)CC

InChI 1/C26H27FN4O4/c1-3-30(4-2)17-20-8-6-5-7-19(20)16-28-25(32)21-13-23(15-24(14-21)31(34)35)29-26(33)18-9-11-22(27)12-10-18/h5-15H,3-4,16-17H2,1-2H3,(H,28,32)(H,29,33)/p+1/fC26H28FN4O4/h28-30H/q+1

InChI_3D 1S/C26H27FN4O4/c1-3-30(4-2)17-20-8-6-5-7-19(20)16-28-25(32)21-13-23(15-24(14-21)31(34)35)29-26(33)18-9-11-22(27)12-10-18/h5-15H,3-4,16-17H2,1-2H3,(H,28,32)(H,29,33)/p+1

AuxInfo 1/1/N:21,22,25,26,1,2,5,6,3,4,7,8,9,10,11,23,24,12,14,15,13,18,16,17,20,19,35,28,27,30,29,32,31,33,34/E:(1,2)(3,4)(9,10)(11,12)(34,35)/F:m/E:m/CRV:31.5/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;s3d4;d9s10;d5;d6s14;s9d11;d10s11;s7d8;s12;s13;;;s14;s15;s21;s22;s16s19;s20s23;s17;s24s25s26;d19;d20;d29;d29;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;s30;/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;6.0785,2.4847,0;6.0705,8.5041,0;6.0704,5.4937,0;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;5.2043,4.9937,0;2.6025,2.4976,0;6.9438,1.9834,0;0,4.0104,0;6.9364,4.9936,0;3.4641,.995,0;6.9423,.9834,0;7.8105,2.4821,0;6.0706,9.5041,0;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;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;4.7713,5.2437,0;2.604,2.9976,0;0,4.5104,0;

Duplicates CHEMBL5185696_p0_t1;CHEMBL5185696_p7_t0;CHEMBL5185696_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185696_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185696_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185696_p0_t1.sdf

Formula	C₂₆H₂₈FN₄O₄
MW	479.53
InChIKey	GUALUQRNPAZLGV-AZWHOLSENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	4.328
PSA	108.46
MR	135.267
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.67481
PM7_Total_Energy_ev	-5954.38782
PM7_Electronic_Energy_ev	-52753.88009
PM7_Dipole_Debye	15.41007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.949
PM7_LUMO_Energy_ev	-3.954
PM7_COSMO_Area_square_ang	480.45
PM7_COSMO_Volue_cubic_ang	571.86
PM7_Electron_Affinity_ev	3.954
PM7_Ionization_Energy_ev	11.949
PM7_Energy_Gap_ev	7.995
PM7_Global_Hardness_ev	3.9975
PM7_Global_Softness_ev	0.2501563477173233
PM7_Chemical_Potential_ev	-7.9515
PM7_Electronigativity_ev	7.9515
PM7_Back_Donation_Energy_ev	-0.999375
PM7_Electrophilicity_ev	7.908236679174484
OPENEYE_Name	diethyl-[[2-[[[3-[(4-fluorobenzoyl)amino]-5-nitro-benzoyl]amino]methyl]phenyl]methyl]ammonium
SMILES	c1ccc(c(c1)CNC(=O)c2cc(cc(c2)N(=O)=O)NC(=O)c3ccc(cc3)F)C[NH+](CC)CC
Canonical_SMILES	CC[NH+](Cc1ccccc1CNC(=O)c1cc(NC(=O)c2ccc(cc2)F)cc(c1)N(=O)=O)CC
InChI	1/C26H27FN4O4/c1-3-30(4-2)17-20-8-6-5-7-19(20)16-28-25(32)21-13-23(15-24(14-21)31(34)35)29-26(33)18-9-11-22(27)12-10-18/h5-15H,3-4,16-17H2,1-2H3,(H,28,32)(H,29,33)/p+1/fC26H28FN4O4/h28-30H/q+1
InChI_3D	1S/C26H27FN4O4/c1-3-30(4-2)17-20-8-6-5-7-19(20)16-28-25(32)21-13-23(15-24(14-21)31(34)35)29-26(33)18-9-11-22(27)12-10-18/h5-15H,3-4,16-17H2,1-2H3,(H,28,32)(H,29,33)/p+1
AuxInfo	1/1/N:21,22,25,26,1,2,5,6,3,4,7,8,9,10,11,23,24,12,14,15,13,18,16,17,20,19,35,28,27,30,29,32,31,33,34/E:(1,2)(3,4)(9,10)(11,12)(34,35)/F:m/E:m/CRV:31.5/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;s3d4;d9s10;d5;d6s14;s9d11;d10s11;s7d8;s12;s13;;;s14;s15;s21;s22;s16s19;s20s23;s17;s24s25s26;d19;d20;d29;d29;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;s30;/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;6.0785,2.4847,0;6.0705,8.5041,0;6.0704,5.4937,0;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;5.2043,4.9937,0;2.6025,2.4976,0;6.9438,1.9834,0;0,4.0104,0;6.9364,4.9936,0;3.4641,.995,0;6.9423,.9834,0;7.8105,2.4821,0;6.0706,9.5041,0;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;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;4.7713,5.2437,0;2.604,2.9976,0;0,4.5104,0;
Duplicates	CHEMBL5185696_p0_t1;CHEMBL5185696_p7_t0;CHEMBL5185696_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185696_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185696_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185696_p0_t1.sdf