CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105150 (5351)

Formula C₂₄H₂₄F₂N₄O₆

MW 502.48

InChIKey NJTATZJIUGHDRY-LWTBUMGYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.81

logP 2.7854

PSA 152.69

MR 126.608

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.60535

PM7_Total_Energy_ev -6720.60659

PM7_Electronic_Energy_ev -60798.21183

PM7_Dipole_Debye 5.11011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 434.53

PM7_COSMO_Volue_cubic_ang 570.25

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 8.014

PM7_Global_Hardness_ev 4.007

PM7_Global_Softness_ev 0.2495632642874969

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.00175

PM7_Electrophilicity_ev 2.8630022460693785

OPENEYE_Name (2~{S})-2-[[3-fluoro-4-[2-fluoroethyl-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid

SMILES c1cc(c(cc1C(=O)NC(C(=O)O)CCC(=O)O)F)N(Cc2ccc3c(c2)c(=O)[nH]c(n3)C)CCF

Canonical_SMILES FCCN(c1ccc(cc1F)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)C

InChI 1/C24H24F2N4O6/c1-13-27-18-4-2-14(10-16(18)23(34)28-13)12-30(9-8-25)20-6-3-15(11-17(20)26)22(33)29-19(24(35)36)5-7-21(31)32/h2-4,6,10-11,19H,5,7-9,12H2,1H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/f/h28-29,31,35H

InChI_3D 1S/C24H24F2N4O6/c1-13-27-18-4-2-14(10-16(18)23(34)28-13)12-30(9-8-25)20-6-3-15(11-17(20)26)22(33)29-19(24(35)36)5-7-21(31)32/h2-4,6,10-11,19H,5,7-9,12H2,1H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t19-/m0/s1

AuxInfo 1/1/N:18,2,1,3,21,4,20,23,22,5,6,19,14,9,8,7,12,10,24,11,16,15,13,17,36,35,25,26,27,28,31,33,30,29,32,34/E:(31,32)(35,36)/F:18,2,1,3,21,4,20,23,22,5,6,19,14,9,8,7,12,10,24,11,16,15,13,17,36,35,25,26,27,28,33,31,30,29,34,32/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d6;s2d5;s3d7;s4;s6d11;s7;;s8;;;s14;s9;s16;s20;;s22;s17s21;s10d14;s13s14;s15s24;s11s19s22;d13;d15;d16;d17;s16;s17;s12;s23;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s33;s34;/rC:-3.4626,1.0002,0;0,1.0056,0;.8679,1.5135,0;-2.5958,.5014,0;.8679,-.4977,0;-4.3323,-.5012,0;1.7371,0,0;-4.3308,.504,0;;1.7358,1.0056,0;-2.5973,-.5038,0;-3.4656,-1.0102,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.1954,1.0065,0;-9.5211,2.5192,0;-7.43,.1471,0;4.3394,1.5082,0;-.8653,-.5013,0;-8.6565,2.0167,0;-7.792,1.5141,0;-1.7291,-2.0025,0;-1.7277,-3.0025,0;-6.9274,1.0116,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0629,.5091,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-5.1925,2.0065,0;-10.3886,2.0218,0;-6.9325,-.7204,0;-9.5182,3.5192,0;-8.43,.15,0;-3.4671,-2.0102,0;-1.7262,-4.0025,0;-3.4619,1.5002,0;-.4337,1.2543,0;.8679,2.0135,0;-2.1628,.7514,0;.8677,-.9977,0;-4.7665,-.7493,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-.6147,-.9339,0;-1.1159,-.0686,0;-8.9078,1.5844,0;-8.4053,2.449,0;-8.0433,1.0819,0;-7.5407,1.9464,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-1.2277,-3.0018,0;-2.2277,-3.0033,0;-6.6762,1.4439,0;3.9078,-.2477,0;-6.0644,.0091,0;-9.9504,3.7705,0;-8.6813,-.2823,0;

Duplicates CHEMBL105150

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105150.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105150.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105150.sdf

Formula	C₂₄H₂₄F₂N₄O₆
MW	502.48
InChIKey	NJTATZJIUGHDRY-LWTBUMGYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.81
logP	2.7854
PSA	152.69
MR	126.608
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.60535
PM7_Total_Energy_ev	-6720.60659
PM7_Electronic_Energy_ev	-60798.21183
PM7_Dipole_Debye	5.11011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	434.53
PM7_COSMO_Volue_cubic_ang	570.25
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	8.014
PM7_Global_Hardness_ev	4.007
PM7_Global_Softness_ev	0.2495632642874969
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.00175
PM7_Electrophilicity_ev	2.8630022460693785
OPENEYE_Name	(2~{S})-2-[[3-fluoro-4-[2-fluoroethyl-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid
SMILES	c1cc(c(cc1C(=O)NC(C(=O)O)CCC(=O)O)F)N(Cc2ccc3c(c2)c(=O)[nH]c(n3)C)CCF
Canonical_SMILES	FCCN(c1ccc(cc1F)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)C
InChI	1/C24H24F2N4O6/c1-13-27-18-4-2-14(10-16(18)23(34)28-13)12-30(9-8-25)20-6-3-15(11-17(20)26)22(33)29-19(24(35)36)5-7-21(31)32/h2-4,6,10-11,19H,5,7-9,12H2,1H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/f/h28-29,31,35H
InChI_3D	1S/C24H24F2N4O6/c1-13-27-18-4-2-14(10-16(18)23(34)28-13)12-30(9-8-25)20-6-3-15(11-17(20)26)22(33)29-19(24(35)36)5-7-21(31)32/h2-4,6,10-11,19H,5,7-9,12H2,1H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t19-/m0/s1
AuxInfo	1/1/N:18,2,1,3,21,4,20,23,22,5,6,19,14,9,8,7,12,10,24,11,16,15,13,17,36,35,25,26,27,28,31,33,30,29,32,34/E:(31,32)(35,36)/F:18,2,1,3,21,4,20,23,22,5,6,19,14,9,8,7,12,10,24,11,16,15,13,17,36,35,25,26,27,28,33,31,30,29,34,32/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d6;s2d5;s3d7;s4;s6d11;s7;;s8;;;s14;s9;s16;s20;;s22;s17s21;s10d14;s13s14;s15s24;s11s19s22;d13;d15;d16;d17;s16;s17;s12;s23;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s33;s34;/rC:-3.4626,1.0002,0;0,1.0056,0;.8679,1.5135,0;-2.5958,.5014,0;.8679,-.4977,0;-4.3323,-.5012,0;1.7371,0,0;-4.3308,.504,0;;1.7358,1.0056,0;-2.5973,-.5038,0;-3.4656,-1.0102,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.1954,1.0065,0;-9.5211,2.5192,0;-7.43,.1471,0;4.3394,1.5082,0;-.8653,-.5013,0;-8.6565,2.0167,0;-7.792,1.5141,0;-1.7291,-2.0025,0;-1.7277,-3.0025,0;-6.9274,1.0116,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0629,.5091,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-5.1925,2.0065,0;-10.3886,2.0218,0;-6.9325,-.7204,0;-9.5182,3.5192,0;-8.43,.15,0;-3.4671,-2.0102,0;-1.7262,-4.0025,0;-3.4619,1.5002,0;-.4337,1.2543,0;.8679,2.0135,0;-2.1628,.7514,0;.8677,-.9977,0;-4.7665,-.7493,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-.6147,-.9339,0;-1.1159,-.0686,0;-8.9078,1.5844,0;-8.4053,2.449,0;-8.0433,1.0819,0;-7.5407,1.9464,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-1.2277,-3.0018,0;-2.2277,-3.0033,0;-6.6762,1.4439,0;3.9078,-.2477,0;-6.0644,.0091,0;-9.9504,3.7705,0;-8.6813,-.2823,0;
Duplicates	CHEMBL105150
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105150.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105150.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105150.sdf