CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105026 (5231)

Formula C₂₅H₂₃FN₄O₇

MW 510.48

InChIKey CHQUJBYQQDSTOJ-OWVWZGIBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.28

logP 2.1493

PSA 161.92

MR 131.052

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.72304

PM7_Total_Energy_ev -6657.39028

PM7_Electronic_Energy_ev -57892.65596

PM7_Dipole_Debye 6.27696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 485.15

PM7_COSMO_Volue_cubic_ang 578.14

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 2.852885648672455

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

SMILES C#CCN(c1ccc(c(c1)F)C(=O)NC(C(=O)O)CCC(=O)O)Cc2ccc3c(c2)c(=O)[nH]c(n3)OC

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

InChI 1/C25H23FN4O7/c1-3-10-30(13-14-4-7-19-17(11-14)23(34)29-25(28-19)37-2)15-5-6-16(18(26)12-15)22(33)27-20(24(35)36)8-9-21(31)32/h1,4-7,11-12,20H,8-10,13H2,2H3,(H,27,33)(H,31,32)(H,35,36)(H,28,29,34)/f/h27,29,31,35H

InChI_3D 1S/C25H23FN4O7/c1-3-10-30(13-14-4-7-19-17(11-14)23(34)29-25(28-19)37-2)15-5-6-16(18(26)12-15)22(33)27-20(24(35)36)8-9-21(31)32/h1,4-7,11-12,20H,8-10,13H2,2H3,(H,27,33)(H,31,32)(H,35,36)(H,28,29,34)/t20-/m0/s1

AuxInfo 1/1/N:1,20,2,4,6,3,5,24,23,21,7,8,22,11,13,10,9,14,12,25,18,17,15,19,16,37,28,26,27,29,32,34,31,30,33,35,36/E:(31,32)(35,36)/F:1,20,2,4,6,3,5,24,23,21,7,8,22,11,13,10,9,14,12,25,18,17,15,19,16,37,28,26,27,29,34,32,31,30,35,33,36/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;d3;;;s7;s3;s4d7;s5d9;s6d8;s8d10;s9;;s10;;;;s2;s11;s18;s23;s19s24;s12d16;s15s16;s17s25;s13s21s22;d15;d17;d18;d19;s18;s19;s16s20;s14;s1;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s34;s35;/rC:-4.3309,.4937,0;-3.4641,-.0051,0;-.8572,-3.5026,0;0,1.0056,0;.8679,1.5135,0;-.8631,-2.5025,0;.8679,-.4977,0;-2.5982,-2.5077,0;1.7371,0,0;-1.7263,-4.0077,0;;1.7358,1.0056,0;-1.7291,-2.0025,0;-2.6012,-3.5128,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7204,-5.0077,0;-1.8339,-8.5084,0;.1544,-6.4967,0;4.3391,2.5082,0;-2.5973,-.5038,0;-.8653,-.5013,0;-1.8398,-7.5084,0;-1.8456,-6.5084,0;-.8456,-6.5026,0;2.6012,1.5123,0;3.4748,.0023,0;-.8515,-5.5026,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-2.5835,-5.5127,0;-.9649,-9.0033,0;.6493,-5.6278,0;-2.697,-9.0135,0;.6594,-7.3598,0;4.3394,1.5082,0;-3.4657,-4.0153,0;-4.7642,.743,0;-.4231,-3.7507,0;-.4337,1.2543,0;.8679,2.0135,0;-.4308,-2.2513,0;.8677,-.9977,0;-3.0312,-2.2577,0;3.8391,2.508,0;4.8391,2.5083,0;4.3389,3.0082,0;-2.348,-.0704,0;-2.8467,-.9372,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.3398,-7.5055,0;-2.3397,-7.5113,0;-1.8485,-6.0084,0;-2.3456,-6.5114,0;-.8427,-7.0026,0;3.9078,-.2477,0;-.42,-5.25,0;-2.694,-9.5135,0;1.1594,-7.3568,0;

Duplicates CHEMBL105026

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105026.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105026.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105026.sdf

Formula	C₂₅H₂₃FN₄O₇
MW	510.48
InChIKey	CHQUJBYQQDSTOJ-OWVWZGIBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.28
logP	2.1493
PSA	161.92
MR	131.052
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.72304
PM7_Total_Energy_ev	-6657.39028
PM7_Electronic_Energy_ev	-57892.65596
PM7_Dipole_Debye	6.27696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	485.15
PM7_COSMO_Volue_cubic_ang	578.14
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	2.852885648672455
OPENEYE_Name	(2~{S})-2-[[2-fluoro-4-[(2-methoxy-4-oxo-3~{H}-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioic acid
SMILES	C#CCN(c1ccc(c(c1)F)C(=O)NC(C(=O)O)CCC(=O)O)Cc2ccc3c(c2)c(=O)[nH]c(n3)OC
Canonical_SMILES	C#CCN(c1ccc(c(c1)F)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)OC
InChI	1/C25H23FN4O7/c1-3-10-30(13-14-4-7-19-17(11-14)23(34)29-25(28-19)37-2)15-5-6-16(18(26)12-15)22(33)27-20(24(35)36)8-9-21(31)32/h1,4-7,11-12,20H,8-10,13H2,2H3,(H,27,33)(H,31,32)(H,35,36)(H,28,29,34)/f/h27,29,31,35H
InChI_3D	1S/C25H23FN4O7/c1-3-10-30(13-14-4-7-19-17(11-14)23(34)29-25(28-19)37-2)15-5-6-16(18(26)12-15)22(33)27-20(24(35)36)8-9-21(31)32/h1,4-7,11-12,20H,8-10,13H2,2H3,(H,27,33)(H,31,32)(H,35,36)(H,28,29,34)/t20-/m0/s1
AuxInfo	1/1/N:1,20,2,4,6,3,5,24,23,21,7,8,22,11,13,10,9,14,12,25,18,17,15,19,16,37,28,26,27,29,32,34,31,30,33,35,36/E:(31,32)(35,36)/F:1,20,2,4,6,3,5,24,23,21,7,8,22,11,13,10,9,14,12,25,18,17,15,19,16,37,28,26,27,29,34,32,31,30,35,33,36/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;d3;;;s7;s3;s4d7;s5d9;s6d8;s8d10;s9;;s10;;;;s2;s11;s18;s23;s19s24;s12d16;s15s16;s17s25;s13s21s22;d15;d17;d18;d19;s18;s19;s16s20;s14;s1;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s34;s35;/rC:-4.3309,.4937,0;-3.4641,-.0051,0;-.8572,-3.5026,0;0,1.0056,0;.8679,1.5135,0;-.8631,-2.5025,0;.8679,-.4977,0;-2.5982,-2.5077,0;1.7371,0,0;-1.7263,-4.0077,0;;1.7358,1.0056,0;-1.7291,-2.0025,0;-2.6012,-3.5128,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7204,-5.0077,0;-1.8339,-8.5084,0;.1544,-6.4967,0;4.3391,2.5082,0;-2.5973,-.5038,0;-.8653,-.5013,0;-1.8398,-7.5084,0;-1.8456,-6.5084,0;-.8456,-6.5026,0;2.6012,1.5123,0;3.4748,.0023,0;-.8515,-5.5026,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-2.5835,-5.5127,0;-.9649,-9.0033,0;.6493,-5.6278,0;-2.697,-9.0135,0;.6594,-7.3598,0;4.3394,1.5082,0;-3.4657,-4.0153,0;-4.7642,.743,0;-.4231,-3.7507,0;-.4337,1.2543,0;.8679,2.0135,0;-.4308,-2.2513,0;.8677,-.9977,0;-3.0312,-2.2577,0;3.8391,2.508,0;4.8391,2.5083,0;4.3389,3.0082,0;-2.348,-.0704,0;-2.8467,-.9372,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.3398,-7.5055,0;-2.3397,-7.5113,0;-1.8485,-6.0084,0;-2.3456,-6.5114,0;-.8427,-7.0026,0;3.9078,-.2477,0;-.42,-5.25,0;-2.694,-9.5135,0;1.1594,-7.3568,0;
Duplicates	CHEMBL105026
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105026.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105026.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105026.sdf