CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104851 (5051)

Formula C₂₅H₂₇FN₄O₇

MW 514.51

InChIKey HUNAHFSCHFYPCK-PYBVIEABNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.62

logP 2.1983

PSA 172.92

MR 132.525

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.65124

PM7_Total_Energy_ev -6713.60075

PM7_Electronic_Energy_ev -60759.02468

PM7_Dipole_Debye 7.18331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 490.43

PM7_COSMO_Volue_cubic_ang 589

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -4.739

PM7_Electronigativity_ev 4.739

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 2.8777705023065097

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

SMILES c1cc(cc(c1C(=O)NC(C(=O)O)CCC(=O)O)F)N(Cc2ccc3c(c2)c(=O)[nH]c(n3)C)CCCO

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

InChI 1/C25H27FN4O7/c1-14-27-20-6-3-15(11-18(20)24(35)28-14)13-30(9-2-10-31)16-4-5-17(19(26)12-16)23(34)29-21(25(36)37)7-8-22(32)33/h3-6,11-12,21,31H,2,7-10,13H2,1H3,(H,29,34)(H,32,33)(H,36,37)(H,27,28,35)/f/h28-29,32,36H

InChI_3D 1S/C25H27FN4O7/c1-14-27-20-6-3-15(11-18(20)24(35)28-14)13-30(9-2-10-31)16-4-5-17(19(26)12-16)23(34)29-21(25(36)37)7-8-22(32)33/h3-6,11-12,21,31H,2,7-10,13H2,1H3,(H,29,34)(H,32,33)(H,36,37)(H,27,28,35)/t21-/m0/s1

AuxInfo 1/1/N:18,22,2,4,1,3,21,20,23,24,5,6,19,14,9,11,8,7,12,10,25,16,15,13,17,37,26,27,28,29,36,32,34,31,30,33,35/E:(32,33)(36,37)/F:18,22,2,4,1,3,21,20,23,24,5,6,19,14,9,11,8,7,12,10,25,16,15,13,17,37,26,27,28,29,36,34,32,31,30,35,33/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1;s2d5;s3d7;s4d6;s6d8;s7;;s8;;;s14;s9;s16;s20;;s22;s22;s17s21;s10d14;s13s14;s15s25;s11s19s23;d13;d15;d16;d17;s16;s17;s24;s12;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s34;s35;s36;/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;-1.7277,-3.0025,0;-1.7291,-2.0025,0;-1.7262,-4.0025,0;-6.9362,.9811,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0673,.4862,0;-1.7306,-1.0025,0;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;-1.7247,-5.0025,0;-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;-1.2277,-3.0018,0;-2.2277,-3.0033,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-1.2262,-4.0018,0;-2.2262,-4.0033,0;-7.3707,1.2285,0;3.9078,-.2477,0;-6.0644,-.0138,0;-8.6195,4.0873,0;-8.6786,-.3282,0;-1.2914,-5.2519,0;

Duplicates CHEMBL104851

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104851.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104851.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104851.sdf

Formula	C₂₅H₂₇FN₄O₇
MW	514.51
InChIKey	HUNAHFSCHFYPCK-PYBVIEABNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.62
logP	2.1983
PSA	172.92
MR	132.525
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.65124
PM7_Total_Energy_ev	-6713.60075
PM7_Electronic_Energy_ev	-60759.02468
PM7_Dipole_Debye	7.18331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	490.43
PM7_COSMO_Volue_cubic_ang	589
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-4.739
PM7_Electronigativity_ev	4.739
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	2.8777705023065097
OPENEYE_Name	(2~{S})-2-[[2-fluoro-4-[3-hydroxypropyl-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid
SMILES	c1cc(cc(c1C(=O)NC(C(=O)O)CCC(=O)O)F)N(Cc2ccc3c(c2)c(=O)[nH]c(n3)C)CCCO
Canonical_SMILES	OCCCN(c1ccc(c(c1)F)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)C
InChI	1/C25H27FN4O7/c1-14-27-20-6-3-15(11-18(20)24(35)28-14)13-30(9-2-10-31)16-4-5-17(19(26)12-16)23(34)29-21(25(36)37)7-8-22(32)33/h3-6,11-12,21,31H,2,7-10,13H2,1H3,(H,29,34)(H,32,33)(H,36,37)(H,27,28,35)/f/h28-29,32,36H
InChI_3D	1S/C25H27FN4O7/c1-14-27-20-6-3-15(11-18(20)24(35)28-14)13-30(9-2-10-31)16-4-5-17(19(26)12-16)23(34)29-21(25(36)37)7-8-22(32)33/h3-6,11-12,21,31H,2,7-10,13H2,1H3,(H,29,34)(H,32,33)(H,36,37)(H,27,28,35)/t21-/m0/s1
AuxInfo	1/1/N:18,22,2,4,1,3,21,20,23,24,5,6,19,14,9,11,8,7,12,10,25,16,15,13,17,37,26,27,28,29,36,32,34,31,30,33,35/E:(32,33)(36,37)/F:18,22,2,4,1,3,21,20,23,24,5,6,19,14,9,11,8,7,12,10,25,16,15,13,17,37,26,27,28,29,36,34,32,31,30,35,33/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1;s2d5;s3d7;s4d6;s6d8;s7;;s8;;;s14;s9;s16;s20;;s22;s22;s17s21;s10d14;s13s14;s15s25;s11s19s23;d13;d15;d16;d17;s16;s17;s24;s12;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s34;s35;s36;/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;-1.7277,-3.0025,0;-1.7291,-2.0025,0;-1.7262,-4.0025,0;-6.9362,.9811,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0673,.4862,0;-1.7306,-1.0025,0;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;-1.7247,-5.0025,0;-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;-1.2277,-3.0018,0;-2.2277,-3.0033,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-1.2262,-4.0018,0;-2.2262,-4.0033,0;-7.3707,1.2285,0;3.9078,-.2477,0;-6.0644,-.0138,0;-8.6195,4.0873,0;-8.6786,-.3282,0;-1.2914,-5.2519,0;
Duplicates	CHEMBL104851
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104851.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104851.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104851.sdf