CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104110_p7 (4251)

Formula C₂₄H₂₅FN₅O₆

MW 498.49

InChIKey QWRUEFVZDOSFGC-SDEPHSFINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.66

logP 1.0578

PSA 180.33

MR 130.522

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.99397

PM7_Total_Energy_ev -6453.44293

PM7_Electronic_Energy_ev -61837.68387

PM7_Dipole_Debye 36.54541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.031

PM7_LUMO_Energy_ev 0.358

PM7_COSMO_Area_square_ang 420.19

PM7_COSMO_Volue_cubic_ang 570.37

PM7_Electron_Affinity_ev -0.358

PM7_Ionization_Energy_ev 4.031

PM7_Energy_Gap_ev 4.389

PM7_Global_Hardness_ev 2.1945

PM7_Global_Softness_ev 0.455684666210982

PM7_Chemical_Potential_ev -1.8365

PM7_Electronigativity_ev 1.8365

PM7_Back_Donation_Energy_ev -0.548625

PM7_Electrophilicity_ev 0.7684511847801322

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

SMILES c1cc(cc(c1C(=O)NC(C(=O)[O-])CCC(=O)[O-])F)N(Cc2ccc3c(c2)c(=O)[nH]c(n3)C)CC[NH3+]

Canonical_SMILES [NH3+]CCN(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/C24H26FN5O6/c1-13-27-19-5-2-14(10-17(19)23(34)28-13)12-30(9-8-26)15-3-4-16(18(25)11-15)22(33)29-20(24(35)36)6-7-21(31)32/h2-5,10-11,20H,6-9,12,26H2,1H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/p-1/fC24H25FN5O6/h26,28-29H/q-1

InChI_3D 1S/C24H26FN5O6/c1-13-27-19-5-2-14(10-17(19)23(34)28-13)12-30(9-8-26)15-3-4-16(18(25)11-15)22(33)29-20(24(35)36)6-7-21(31)32/h2-5,10-11,20H,6-9,12,26H2,1H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/p+1/t20-/m0/s1

AuxInfo 1/1/N:18,2,4,1,3,21,20,22,23,5,6,19,14,9,11,8,7,12,10,24,16,15,13,17,36,27,25,26,28,29,32,34,31,30,33,35/E:(31,32)(35,36)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOO-O-FHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1;s2d5;s3d7;s4d6;s6d8;s7;;s8;;;s14;s9;s16;s20;;s22;s17s21;s10d14;s13s14;s22;s15s24;s11s19s23;d13;d15;d16;d17;s16;s17;s12;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s27;s28;s27;/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;-6.9362,.9811,0;2.6012,1.5123,0;3.4748,.0023,0;-2.7277,-3.004,0;-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;-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;-1.7269,-3.5025,0;-1.2277,-3.0018,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-7.3707,1.2285,0;3.9078,-.2477,0;-2.7269,-3.504,0;-2.7284,-2.504,0;-6.0644,-.0138,0;-3.2277,-3.0047,0;

Duplicates CHEMBL104110_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104110_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104110_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104110_p7.sdf

Formula	C₂₄H₂₅FN₅O₆
MW	498.49
InChIKey	QWRUEFVZDOSFGC-SDEPHSFINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.66
logP	1.0578
PSA	180.33
MR	130.522
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.99397
PM7_Total_Energy_ev	-6453.44293
PM7_Electronic_Energy_ev	-61837.68387
PM7_Dipole_Debye	36.54541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.031
PM7_LUMO_Energy_ev	0.358
PM7_COSMO_Area_square_ang	420.19
PM7_COSMO_Volue_cubic_ang	570.37
PM7_Electron_Affinity_ev	-0.358
PM7_Ionization_Energy_ev	4.031
PM7_Energy_Gap_ev	4.389
PM7_Global_Hardness_ev	2.1945
PM7_Global_Softness_ev	0.455684666210982
PM7_Chemical_Potential_ev	-1.8365
PM7_Electronigativity_ev	1.8365
PM7_Back_Donation_Energy_ev	-0.548625
PM7_Electrophilicity_ev	0.7684511847801322
OPENEYE_Name	(2~{S})-2-[[4-[2-azaniumylethyl-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl]amino]-2-fluoro-benzoyl]amino]pentanedioate
SMILES	c1cc(cc(c1C(=O)NC(C(=O)[O-])CCC(=O)[O-])F)N(Cc2ccc3c(c2)c(=O)[nH]c(n3)C)CC[NH3+]
Canonical_SMILES	[NH3+]CCN(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/C24H26FN5O6/c1-13-27-19-5-2-14(10-17(19)23(34)28-13)12-30(9-8-26)15-3-4-16(18(25)11-15)22(33)29-20(24(35)36)6-7-21(31)32/h2-5,10-11,20H,6-9,12,26H2,1H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/p-1/fC24H25FN5O6/h26,28-29H/q-1
InChI_3D	1S/C24H26FN5O6/c1-13-27-19-5-2-14(10-17(19)23(34)28-13)12-30(9-8-26)15-3-4-16(18(25)11-15)22(33)29-20(24(35)36)6-7-21(31)32/h2-5,10-11,20H,6-9,12,26H2,1H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/p+1/t20-/m0/s1
AuxInfo	1/1/N:18,2,4,1,3,21,20,22,23,5,6,19,14,9,11,8,7,12,10,24,16,15,13,17,36,27,25,26,28,29,32,34,31,30,33,35/E:(31,32)(35,36)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOO-O-FHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1;s2d5;s3d7;s4d6;s6d8;s7;;s8;;;s14;s9;s16;s20;;s22;s17s21;s10d14;s13s14;s22;s15s24;s11s19s23;d13;d15;d16;d17;s16;s17;s12;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s27;s28;s27;/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;-6.9362,.9811,0;2.6012,1.5123,0;3.4748,.0023,0;-2.7277,-3.004,0;-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;-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;-1.7269,-3.5025,0;-1.2277,-3.0018,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-7.3707,1.2285,0;3.9078,-.2477,0;-2.7269,-3.504,0;-2.7284,-2.504,0;-6.0644,-.0138,0;-3.2277,-3.0047,0;
Duplicates	CHEMBL104110_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104110_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104110_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104110_p7.sdf