CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104846 (5045)

Formula C₂₄H₂₅FN₄O₇

MW 500.48

InChIKey LYMIAMXVRJHJGC-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 16

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 -0.45

logP 1.8302

PSA 172.92

MR 127.811

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.33616

PM7_Total_Energy_ev -6563.67037

PM7_Electronic_Energy_ev -59654.11361

PM7_Dipole_Debye 6.36624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 440.76

PM7_COSMO_Volue_cubic_ang 569.99

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 7.556

PM7_Global_Hardness_ev 3.778

PM7_Global_Softness_ev 0.2646903123345686

PM7_Chemical_Potential_ev -4.803

PM7_Electronigativity_ev 4.803

PM7_Back_Donation_Energy_ev -0.9445

PM7_Electrophilicity_ev 3.053045129698253

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

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)N(Cc2ccc3c(c2)c(=O)[nH]c(n3)CO)CCF

Canonical_SMILES FCCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)CO

InChI 1/C24H25FN4O7/c25-9-10-29(12-14-1-6-18-17(11-14)23(34)28-20(13-30)26-18)16-4-2-15(3-5-16)22(33)27-19(24(35)36)7-8-21(31)32/h1-6,11,19,30H,7-10,12-13H2,(H,27,33)(H,31,32)(H,35,36)(H,26,28,34)/f/h27-28,31,35H

InChI_3D 1S/C24H25FN4O7/c25-9-10-29(12-14-1-6-18-17(11-14)23(34)28-20(13-30)26-18)16-4-2-15(3-5-16)22(33)27-19(24(35)36)7-8-21(31)32/h1-6,11,19,30H,7-10,12-13H2,(H,27,33)(H,31,32)(H,35,36)(H,26,28,34)/t19-/m0/s1

AuxInfo 1/1/N:3,1,2,5,6,4,21,20,23,22,7,18,19,10,9,12,8,11,24,14,16,15,13,17,36,25,27,26,28,35,31,33,30,29,32,34/E:(2,3)(4,5)(31,32)(35,36)/F:3,1,2,5,6,4,21,20,23,22,7,18,19,10,9,12,8,11,24,14,16,15,13,17,36,25,27,26,28,35,33,31,30,29,34,32/E:(2,3)(4,5)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;;;s10;s14;s16;s20;;s22;s17s21;s11d14;s13s14;s15s24;s12s18s22;d13;d15;d16;d17;s16;s17;s19;s23;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s33;s34;s35;/rC:-3.476,1.0026,0;-4.3413,-.5012,0;0,1.0056,0;.8679,1.5135,0;-2.6047,.5013,0;-3.47,-1.0025,0;.8679,-.4977,0;1.7371,0,0;-4.3399,.4988,0;;1.7358,1.0056,0;-2.5973,-.5038,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.2066,.9976,0;-8.1735,2.8593,0;-7.4374,.1283,0;-.8653,-.5013,0;4.3394,1.5082,0;-7.3067,2.3605,0;-6.4399,1.8618,0;-1.7291,-2.0025,0;-1.7277,-3.0025,0;-6.9387,.995,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0719,.4963,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-5.2081,1.9976,0;-9.0387,2.358,0;-6.9361,-.737,0;-8.1749,3.8593,0;-8.4374,.1268,0;5.2052,2.0084,0;-1.7262,-4.0025,0;-3.4775,1.5026,0;-4.7743,-.7512,0;-.4337,1.2543,0;.8679,2.0135,0;-2.1728,.7532,0;-3.4708,-1.5025,0;.8677,-.9977,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.0892,1.9411,0;4.5895,1.0752,0;-7.5561,1.9272,0;-7.0573,2.7939,0;-6.0066,1.6124,0;-6.1906,2.2952,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-1.2277,-3.0018,0;-2.2277,-3.0033,0;-7.3721,1.2444,0;3.9078,-.2477,0;-6.0712,-.0037,0;-8.6083,4.1086,0;-8.6868,-.3066,0;5.2051,2.5084,0;

Duplicates CHEMBL104846

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104846.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104846.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104846.sdf

Formula	C₂₄H₂₅FN₄O₇
MW	500.48
InChIKey	LYMIAMXVRJHJGC-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	16
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	-0.45
logP	1.8302
PSA	172.92
MR	127.811
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.33616
PM7_Total_Energy_ev	-6563.67037
PM7_Electronic_Energy_ev	-59654.11361
PM7_Dipole_Debye	6.36624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	440.76
PM7_COSMO_Volue_cubic_ang	569.99
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	7.556
PM7_Global_Hardness_ev	3.778
PM7_Global_Softness_ev	0.2646903123345686
PM7_Chemical_Potential_ev	-4.803
PM7_Electronigativity_ev	4.803
PM7_Back_Donation_Energy_ev	-0.9445
PM7_Electrophilicity_ev	3.053045129698253
OPENEYE_Name	(2~{S})-2-[[4-[2-fluoroethyl-[[2-(hydroxymethyl)-4-oxo-3~{H}-quinazolin-6-yl]methyl]amino]benzoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)N(Cc2ccc3c(c2)c(=O)[nH]c(n3)CO)CCF
Canonical_SMILES	FCCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)CO
InChI	1/C24H25FN4O7/c25-9-10-29(12-14-1-6-18-17(11-14)23(34)28-20(13-30)26-18)16-4-2-15(3-5-16)22(33)27-19(24(35)36)7-8-21(31)32/h1-6,11,19,30H,7-10,12-13H2,(H,27,33)(H,31,32)(H,35,36)(H,26,28,34)/f/h27-28,31,35H
InChI_3D	1S/C24H25FN4O7/c25-9-10-29(12-14-1-6-18-17(11-14)23(34)28-20(13-30)26-18)16-4-2-15(3-5-16)22(33)27-19(24(35)36)7-8-21(31)32/h1-6,11,19,30H,7-10,12-13H2,(H,27,33)(H,31,32)(H,35,36)(H,26,28,34)/t19-/m0/s1
AuxInfo	1/1/N:3,1,2,5,6,4,21,20,23,22,7,18,19,10,9,12,8,11,24,14,16,15,13,17,36,25,27,26,28,35,31,33,30,29,32,34/E:(2,3)(4,5)(31,32)(35,36)/F:3,1,2,5,6,4,21,20,23,22,7,18,19,10,9,12,8,11,24,14,16,15,13,17,36,25,27,26,28,35,33,31,30,29,34,32/E:(2,3)(4,5)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;s8;;s9;;;s10;s14;s16;s20;;s22;s17s21;s11d14;s13s14;s15s24;s12s18s22;d13;d15;d16;d17;s16;s17;s19;s23;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s33;s34;s35;/rC:-3.476,1.0026,0;-4.3413,-.5012,0;0,1.0056,0;.8679,1.5135,0;-2.6047,.5013,0;-3.47,-1.0025,0;.8679,-.4977,0;1.7371,0,0;-4.3399,.4988,0;;1.7358,1.0056,0;-2.5973,-.5038,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.2066,.9976,0;-8.1735,2.8593,0;-7.4374,.1283,0;-.8653,-.5013,0;4.3394,1.5082,0;-7.3067,2.3605,0;-6.4399,1.8618,0;-1.7291,-2.0025,0;-1.7277,-3.0025,0;-6.9387,.995,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0719,.4963,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-5.2081,1.9976,0;-9.0387,2.358,0;-6.9361,-.737,0;-8.1749,3.8593,0;-8.4374,.1268,0;5.2052,2.0084,0;-1.7262,-4.0025,0;-3.4775,1.5026,0;-4.7743,-.7512,0;-.4337,1.2543,0;.8679,2.0135,0;-2.1728,.7532,0;-3.4708,-1.5025,0;.8677,-.9977,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.0892,1.9411,0;4.5895,1.0752,0;-7.5561,1.9272,0;-7.0573,2.7939,0;-6.0066,1.6124,0;-6.1906,2.2952,0;-2.2291,-2.0033,0;-1.2291,-2.0018,0;-1.2277,-3.0018,0;-2.2277,-3.0033,0;-7.3721,1.2444,0;3.9078,-.2477,0;-6.0712,-.0037,0;-8.6083,4.1086,0;-8.6868,-.3066,0;5.2051,2.5084,0;
Duplicates	CHEMBL104846
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104846.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104846.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104846.sdf