CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104533 (4716)

Formula C₂₂H₂₁FN₄O₆

MW 456.43

InChIKey NVBYYFVLAJMMFX-DIDDVPILNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 2.4944

PSA 161.48

MR 116.848

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.70358

PM7_Total_Energy_ev -5969.01687

PM7_Electronic_Energy_ev -47148.05516

PM7_Dipole_Debye 7.93432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 439.28

PM7_COSMO_Volue_cubic_ang 509.71

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 7.635

PM7_Global_Hardness_ev 3.8175

PM7_Global_Softness_ev 0.26195153896529144

PM7_Chemical_Potential_ev -4.9195

PM7_Electronigativity_ev 4.9195

PM7_Back_Donation_Energy_ev -0.954375

PM7_Electrophilicity_ev 3.169807498362803

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

SMILES c1cc(cc(c1C(=O)NC(C(=O)O)CCC(=O)O)F)NCc2ccc3c(c2)c(=O)[nH]c(n3)C

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1F)NCc1ccc2c(c1)c(=O)[nH]c(n2)C

InChI 1/C22H21FN4O6/c1-11-25-17-5-2-12(8-15(17)21(31)26-11)10-24-13-3-4-14(16(23)9-13)20(30)27-18(22(32)33)6-7-19(28)29/h2-5,8-9,18,24H,6-7,10H2,1H3,(H,27,30)(H,28,29)(H,32,33)(H,25,26,31)/f/h26-28,32H

InChI_3D 1S/C22H21FN4O6/c1-11-25-17-5-2-12(8-15(17)21(31)26-11)10-24-13-3-4-14(16(23)9-13)20(30)27-18(22(32)33)6-7-19(28)29/h2-5,8-9,18,24H,6-7,10H2,1H3,(H,27,30)(H,28,29)(H,32,33)(H,25,26,31)/t18-/m0/s1

AuxInfo 1/1/N:18,2,4,1,3,21,20,5,6,19,14,9,11,8,7,12,10,22,16,15,13,17,33,25,23,24,26,29,31,28,27,30,32/E:(28,29)(32,33)/F:18,2,4,1,3,21,20,5,6,19,14,9,11,8,7,12,10,22,16,15,13,17,33,25,23,24,26,31,29,28,27,32,30/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1;s2d5;s3d7;s4d6;s6d8;s7;;s8;;;s14;s9;s16;s20;s17s21;s10d14;s13s14;s11s19;s15s22;d13;d15;d16;d17;s16;s17;s12;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;s31;s32;/rC:-4.3323,-.5089,0;0,1.0056,0;.8679,1.5135,0;-3.4634,-1.0038,0;.8679,-.4977,0;-2.6003,.5014,0;1.7371,0,0;-4.3353,.4963,0;;1.7358,1.0056,0;-2.5973,-.5038,0;-3.4692,1.0066,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.2042,.9912,0;-8.1792,2.8399,0;-7.4311,.1121,0;4.3394,1.5082,0;-.8653,-.5013,0;-7.3103,2.3449,0;-6.4413,1.85,0;-6.9362,.9811,0;2.6012,1.5123,0;3.4748,.0023,0;-1.7306,-1.0025,0;-6.0673,.4862,0;2.6037,-1.4989,0;-5.2101,1.9912,0;-9.0423,2.3348,0;-6.9261,-.7509,0;-8.1851,3.8398,0;-8.4311,.1063,0;-3.4722,2.0066,0;-4.7643,-.7607,0;-.4337,1.2543,0;.8679,2.0135,0;-3.4619,-1.5038,0;.8677,-.9977,0;-2.1673,.7514,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.5577,1.9105,0;-7.0628,2.7794,0;-6.0068,1.6026,0;-6.1939,2.2845,0;-7.3707,1.2285,0;3.9078,-.2477,0;-1.7299,-1.5025,0;-6.0644,-.0138,0;-8.6195,4.0873,0;-8.6786,-.3282,0;

Duplicates CHEMBL104533

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104533.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104533.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104533.sdf

Formula	C₂₂H₂₁FN₄O₆
MW	456.43
InChIKey	NVBYYFVLAJMMFX-DIDDVPILNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	2.4944
PSA	161.48
MR	116.848
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.70358
PM7_Total_Energy_ev	-5969.01687
PM7_Electronic_Energy_ev	-47148.05516
PM7_Dipole_Debye	7.93432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	439.28
PM7_COSMO_Volue_cubic_ang	509.71
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	7.635
PM7_Global_Hardness_ev	3.8175
PM7_Global_Softness_ev	0.26195153896529144
PM7_Chemical_Potential_ev	-4.9195
PM7_Electronigativity_ev	4.9195
PM7_Back_Donation_Energy_ev	-0.954375
PM7_Electrophilicity_ev	3.169807498362803
OPENEYE_Name	(2~{S})-2-[[2-fluoro-4-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILES	c1cc(cc(c1C(=O)NC(C(=O)O)CCC(=O)O)F)NCc2ccc3c(c2)c(=O)[nH]c(n3)C
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1F)NCc1ccc2c(c1)c(=O)[nH]c(n2)C
InChI	1/C22H21FN4O6/c1-11-25-17-5-2-12(8-15(17)21(31)26-11)10-24-13-3-4-14(16(23)9-13)20(30)27-18(22(32)33)6-7-19(28)29/h2-5,8-9,18,24H,6-7,10H2,1H3,(H,27,30)(H,28,29)(H,32,33)(H,25,26,31)/f/h26-28,32H
InChI_3D	1S/C22H21FN4O6/c1-11-25-17-5-2-12(8-15(17)21(31)26-11)10-24-13-3-4-14(16(23)9-13)20(30)27-18(22(32)33)6-7-19(28)29/h2-5,8-9,18,24H,6-7,10H2,1H3,(H,27,30)(H,28,29)(H,32,33)(H,25,26,31)/t18-/m0/s1
AuxInfo	1/1/N:18,2,4,1,3,21,20,5,6,19,14,9,11,8,7,12,10,22,16,15,13,17,33,25,23,24,26,29,31,28,27,30,32/E:(28,29)(32,33)/F:18,2,4,1,3,21,20,5,6,19,14,9,11,8,7,12,10,22,16,15,13,17,33,25,23,24,26,31,29,28,27,32,30/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1;s2d5;s3d7;s4d6;s6d8;s7;;s8;;;s14;s9;s16;s20;s17s21;s10d14;s13s14;s11s19;s15s22;d13;d15;d16;d17;s16;s17;s12;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;s31;s32;/rC:-4.3323,-.5089,0;0,1.0056,0;.8679,1.5135,0;-3.4634,-1.0038,0;.8679,-.4977,0;-2.6003,.5014,0;1.7371,0,0;-4.3353,.4963,0;;1.7358,1.0056,0;-2.5973,-.5038,0;-3.4692,1.0066,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.2042,.9912,0;-8.1792,2.8399,0;-7.4311,.1121,0;4.3394,1.5082,0;-.8653,-.5013,0;-7.3103,2.3449,0;-6.4413,1.85,0;-6.9362,.9811,0;2.6012,1.5123,0;3.4748,.0023,0;-1.7306,-1.0025,0;-6.0673,.4862,0;2.6037,-1.4989,0;-5.2101,1.9912,0;-9.0423,2.3348,0;-6.9261,-.7509,0;-8.1851,3.8398,0;-8.4311,.1063,0;-3.4722,2.0066,0;-4.7643,-.7607,0;-.4337,1.2543,0;.8679,2.0135,0;-3.4619,-1.5038,0;.8677,-.9977,0;-2.1673,.7514,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.5577,1.9105,0;-7.0628,2.7794,0;-6.0068,1.6026,0;-6.1939,2.2845,0;-7.3707,1.2285,0;3.9078,-.2477,0;-1.7299,-1.5025,0;-6.0644,-.0138,0;-8.6195,4.0873,0;-8.6786,-.3282,0;
Duplicates	CHEMBL104533
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104533.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104533.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104533.sdf