CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105208 (5401)

Formula C₂₅H₂₅FN₄O₆

MW 496.5

InChIKey LLSQHSIOGZSVFW-LWTBUMGYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 63

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 0

XLogP3 0

XLogP 1.51

logP 3.0019

PSA 152.69

MR 130.89

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.54689

PM7_Total_Energy_ev -6390.74634

PM7_Electronic_Energy_ev -58924.6281

PM7_Dipole_Debye 7.96299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.444

PM7_LUMO_Energy_ev -0.971

PM7_COSMO_Area_square_ang 448.57

PM7_COSMO_Volue_cubic_ang 579.06

PM7_Electron_Affinity_ev 0.971

PM7_Ionization_Energy_ev 8.444

PM7_Energy_Gap_ev 7.473

PM7_Global_Hardness_ev 3.7365

PM7_Global_Softness_ev 0.26763013515321826

PM7_Chemical_Potential_ev -4.7075

PM7_Electronigativity_ev 4.7075

PM7_Back_Donation_Energy_ev -0.934125

PM7_Electrophilicity_ev 2.965416332128998

OPENEYE_Name (2~{S})-2-[[4-[allyl-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl]amino]-3-fluoro-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)CC=C

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

InChI 1/C25H25FN4O6/c1-3-10-30(13-15-4-6-19-17(11-15)24(34)28-14(2)27-19)21-8-5-16(12-18(21)26)23(33)29-20(25(35)36)7-9-22(31)32/h3-6,8,11-12,20H,1,7,9-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/f/h28-29,31,35H

InChI_3D 1S/C25H25FN4O6/c1-3-10-30(13-15-4-6-19-17(11-15)24(34)28-14(2)27-19)21-8-5-16(12-18(21)26)23(33)29-20(25(35)36)7-9-22(31)32/h3-6,8,11-12,20H,1,7,9-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t20-/m0/s1

AuxInfo 1/1/N:15,20,16,2,1,3,24,4,23,22,5,6,21,14,9,8,7,12,10,25,11,18,17,13,19,36,26,27,28,29,32,34,31,30,33,35/E:(31,32)(35,36)/F:15,20,16,2,1,3,24,4,23,22,5,6,21,14,9,8,7,12,10,25,11,18,17,13,19,36,26,27,28,29,34,32,31,30,35,33/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d6;s2d5;s3d7;s4;s6d11;s7;;;d15;s8;;;s14;s9;s16;s18;s23;s19s24;s10d14;s13s14;s17s25;s11s21s22;d13;d17;d18;d19;s18;s19;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s34;s35;/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;-2.593,-3.5038,0;-1.7277,-3.0025,0;-5.1954,1.0065,0;-9.5211,2.5192,0;-7.43,.1471,0;4.3394,1.5082,0;-.8653,-.5013,0;-1.7291,-2.0025,0;-8.6565,2.0167,0;-7.792,1.5141,0;-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;-3.4619,1.5002,0;-.4337,1.2543,0;.8679,2.0135,0;-2.1628,.7514,0;.8677,-.9977,0;-4.7665,-.7493,0;-2.5922,-4.0038,0;-3.0263,-3.2544,0;-1.2943,-3.2519,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-8.9078,1.5844,0;-8.4053,2.449,0;-8.0433,1.0819,0;-7.5407,1.9464,0;-6.6762,1.4439,0;3.9078,-.2477,0;-6.0644,.0091,0;-9.9504,3.7705,0;-8.6813,-.2823,0;

Duplicates CHEMBL105208

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105208.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105208.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105208.sdf

Formula	C₂₅H₂₅FN₄O₆
MW	496.5
InChIKey	LLSQHSIOGZSVFW-LWTBUMGYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	63
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	0
XLogP3	0
XLogP	1.51
logP	3.0019
PSA	152.69
MR	130.89
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.54689
PM7_Total_Energy_ev	-6390.74634
PM7_Electronic_Energy_ev	-58924.6281
PM7_Dipole_Debye	7.96299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.444
PM7_LUMO_Energy_ev	-0.971
PM7_COSMO_Area_square_ang	448.57
PM7_COSMO_Volue_cubic_ang	579.06
PM7_Electron_Affinity_ev	0.971
PM7_Ionization_Energy_ev	8.444
PM7_Energy_Gap_ev	7.473
PM7_Global_Hardness_ev	3.7365
PM7_Global_Softness_ev	0.26763013515321826
PM7_Chemical_Potential_ev	-4.7075
PM7_Electronigativity_ev	4.7075
PM7_Back_Donation_Energy_ev	-0.934125
PM7_Electrophilicity_ev	2.965416332128998
OPENEYE_Name	(2~{S})-2-[[4-[allyl-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl]amino]-3-fluoro-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)CC=C
Canonical_SMILES	C=CCN(c1ccc(cc1F)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)C
InChI	1/C25H25FN4O6/c1-3-10-30(13-15-4-6-19-17(11-15)24(34)28-14(2)27-19)21-8-5-16(12-18(21)26)23(33)29-20(25(35)36)7-9-22(31)32/h3-6,8,11-12,20H,1,7,9-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/f/h28-29,31,35H
InChI_3D	1S/C25H25FN4O6/c1-3-10-30(13-15-4-6-19-17(11-15)24(34)28-14(2)27-19)21-8-5-16(12-18(21)26)23(33)29-20(25(35)36)7-9-22(31)32/h3-6,8,11-12,20H,1,7,9-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t20-/m0/s1
AuxInfo	1/1/N:15,20,16,2,1,3,24,4,23,22,5,6,21,14,9,8,7,12,10,25,11,18,17,13,19,36,26,27,28,29,32,34,31,30,33,35/E:(31,32)(35,36)/F:15,20,16,2,1,3,24,4,23,22,5,6,21,14,9,8,7,12,10,25,11,18,17,13,19,36,26,27,28,29,34,32,31,30,35,33/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d6;s2d5;s3d7;s4;s6d11;s7;;;d15;s8;;;s14;s9;s16;s18;s23;s19s24;s10d14;s13s14;s17s25;s11s21s22;d13;d17;d18;d19;s18;s19;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s34;s35;/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;-2.593,-3.5038,0;-1.7277,-3.0025,0;-5.1954,1.0065,0;-9.5211,2.5192,0;-7.43,.1471,0;4.3394,1.5082,0;-.8653,-.5013,0;-1.7291,-2.0025,0;-8.6565,2.0167,0;-7.792,1.5141,0;-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;-3.4619,1.5002,0;-.4337,1.2543,0;.8679,2.0135,0;-2.1628,.7514,0;.8677,-.9977,0;-4.7665,-.7493,0;-2.5922,-4.0038,0;-3.0263,-3.2544,0;-1.2943,-3.2519,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-8.9078,1.5844,0;-8.4053,2.449,0;-8.0433,1.0819,0;-7.5407,1.9464,0;-6.6762,1.4439,0;3.9078,-.2477,0;-6.0644,.0091,0;-9.9504,3.7705,0;-8.6813,-.2823,0;
Duplicates	CHEMBL105208
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105208.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105208.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105208.sdf