CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104624 (4804)

Formula C₂₄H₂₅FN₄O₇

MW 500.48

InChIKey AMNUPFUBKBXYOX-BTFJJOBPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 15

Unbranched_Chain 3

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 -0.21

logP 1.8082

PSA 172.92

MR 127.718

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.2326

PM7_Total_Energy_ev -6563.81946

PM7_Electronic_Energy_ev -60648.08746

PM7_Dipole_Debye 3.8893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -0.722

PM7_COSMO_Area_square_ang 437.46

PM7_COSMO_Volue_cubic_ang 575.64

PM7_Electron_Affinity_ev 0.722

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -4.673

PM7_Electronigativity_ev 4.673

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 2.7634686155403694

OPENEYE_Name (2~{S})-2-[[3-fluoro-4-[2-hydroxyethyl-[(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)CCO

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

InChI 1/C24H25FN4O7/c1-13-26-18-4-2-14(10-16(18)23(34)27-13)12-29(8-9-30)20-6-3-15(11-17(20)25)22(33)28-19(24(35)36)5-7-21(31)32/h2-4,6,10-11,19,30H,5,7-9,12H2,1H3,(H,28,33)(H,31,32)(H,35,36)(H,26,27,34)/f/h27-28,31,35H

InChI_3D 1S/C24H25FN4O7/c1-13-26-18-4-2-14(10-16(18)23(34)27-13)12-29(8-9-30)20-6-3-15(11-17(20)25)22(33)28-19(24(35)36)5-7-21(31)32/h2-4,6,10-11,19,30H,5,7-9,12H2,1H3,(H,28,33)(H,31,32)(H,35,36)(H,26,27,34)/t19-/m0/s1

AuxInfo 1/1/N:18,2,1,3,21,4,20,22,23,5,6,19,14,9,8,7,12,10,24,11,16,15,13,17,36,25,26,27,28,35,31,33,30,29,32,34/E:(31,32)(35,36)/F:18,2,1,3,21,4,20,22,23,5,6,19,14,9,8,7,12,10,24,11,16,15,13,17,36,25,26,27,28,35,33,31,30,29,34,32/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;s12;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s33;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;-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;-1.7262,-4.0025,0;-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;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;-1.2928,-4.2519,0;

Duplicates CHEMBL104624

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104624.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104624.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104624.sdf

Formula	C₂₄H₂₅FN₄O₇
MW	500.48
InChIKey	AMNUPFUBKBXYOX-BTFJJOBPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	15
Unbranched_Chain	3
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	-0.21
logP	1.8082
PSA	172.92
MR	127.718
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.2326
PM7_Total_Energy_ev	-6563.81946
PM7_Electronic_Energy_ev	-60648.08746
PM7_Dipole_Debye	3.8893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-0.722
PM7_COSMO_Area_square_ang	437.46
PM7_COSMO_Volue_cubic_ang	575.64
PM7_Electron_Affinity_ev	0.722
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-4.673
PM7_Electronigativity_ev	4.673
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	2.7634686155403694
OPENEYE_Name	(2~{S})-2-[[3-fluoro-4-[2-hydroxyethyl-[(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)CCO
Canonical_SMILES	OCCN(c1ccc(cc1F)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)C
InChI	1/C24H25FN4O7/c1-13-26-18-4-2-14(10-16(18)23(34)27-13)12-29(8-9-30)20-6-3-15(11-17(20)25)22(33)28-19(24(35)36)5-7-21(31)32/h2-4,6,10-11,19,30H,5,7-9,12H2,1H3,(H,28,33)(H,31,32)(H,35,36)(H,26,27,34)/f/h27-28,31,35H
InChI_3D	1S/C24H25FN4O7/c1-13-26-18-4-2-14(10-16(18)23(34)27-13)12-29(8-9-30)20-6-3-15(11-17(20)25)22(33)28-19(24(35)36)5-7-21(31)32/h2-4,6,10-11,19,30H,5,7-9,12H2,1H3,(H,28,33)(H,31,32)(H,35,36)(H,26,27,34)/t19-/m0/s1
AuxInfo	1/1/N:18,2,1,3,21,4,20,22,23,5,6,19,14,9,8,7,12,10,24,11,16,15,13,17,36,25,26,27,28,35,31,33,30,29,32,34/E:(31,32)(35,36)/F:18,2,1,3,21,4,20,22,23,5,6,19,14,9,8,7,12,10,24,11,16,15,13,17,36,25,26,27,28,35,33,31,30,29,34,32/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;s12;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s33;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;-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;-1.7262,-4.0025,0;-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;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;-1.2928,-4.2519,0;
Duplicates	CHEMBL104624
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104624.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104624.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104624.sdf