CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104410 (4581)

Formula C₂₅H₂₃FN₄O₇

MW 510.48

InChIKey RZOKGLLXJIRPFE-PYBVIEABNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 62

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 0.41

logP 1.633

PSA 172.92

MR 130.687

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.65671

PM7_Total_Energy_ev -6657.68982

PM7_Electronic_Energy_ev -57792.234

PM7_Dipole_Debye 6.16959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 484.22

PM7_COSMO_Volue_cubic_ang 574.97

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 3.0512655606995884

OPENEYE_Name (2~{S})-2-[[2-fluoro-4-[[2-(hydroxymethyl)-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)CO

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)CO

InChI 1/C25H23FN4O7/c1-2-9-30(12-14-3-6-19-17(10-14)24(35)29-21(13-31)27-19)15-4-5-16(18(26)11-15)23(34)28-20(25(36)37)7-8-22(32)33/h1,3-6,10-11,20,31H,7-9,12-13H2,(H,28,34)(H,32,33)(H,36,37)(H,27,29,35)/f/h28-29,32,36H

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

AuxInfo 1/1/N:1,2,4,6,3,5,24,23,20,7,8,21,22,11,13,10,9,14,12,25,16,18,17,15,19,37,26,28,27,29,36,32,34,31,30,33,35/E:(32,33)(36,37)/F:1,2,4,6,3,5,24,23,20,7,8,21,22,11,13,10,9,14,12,25,16,18,17,15,19,37,26,28,27,29,36,34,32,31,30,35,33/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;d3;;;s7;s3;s4d7;s5d9;s6d8;s8d10;s9;;s10;;;s2;s11;s16;s18;s23;s19s24;s12d16;s15s16;s17s25;s13s20s21;d15;d17;d18;d19;s18;s19;s22;s14;s1;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s34;s35;s36;/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;-2.5973,-.5038,0;-.8653,-.5013,0;4.3394,1.5082,0;-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;5.2052,2.0084,0;-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;-2.348,-.0704,0;-2.8467,-.9372,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.0892,1.9411,0;4.5895,1.0752,0;-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;5.2051,2.5084,0;

Duplicates CHEMBL104410

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104410.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104410.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104410.sdf

Formula	C₂₅H₂₃FN₄O₇
MW	510.48
InChIKey	RZOKGLLXJIRPFE-PYBVIEABNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	62
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	0.41
logP	1.633
PSA	172.92
MR	130.687
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.65671
PM7_Total_Energy_ev	-6657.68982
PM7_Electronic_Energy_ev	-57792.234
PM7_Dipole_Debye	6.16959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	484.22
PM7_COSMO_Volue_cubic_ang	574.97
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	3.0512655606995884
OPENEYE_Name	(2~{S})-2-[[2-fluoro-4-[[2-(hydroxymethyl)-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)CO
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)CO
InChI	1/C25H23FN4O7/c1-2-9-30(12-14-3-6-19-17(10-14)24(35)29-21(13-31)27-19)15-4-5-16(18(26)11-15)23(34)28-20(25(36)37)7-8-22(32)33/h1,3-6,10-11,20,31H,7-9,12-13H2,(H,28,34)(H,32,33)(H,36,37)(H,27,29,35)/f/h28-29,32,36H
InChI_3D	1S/C25H23FN4O7/c1-2-9-30(12-14-3-6-19-17(10-14)24(35)29-21(13-31)27-19)15-4-5-16(18(26)11-15)23(34)28-20(25(36)37)7-8-22(32)33/h1,3-6,10-11,20,31H,7-9,12-13H2,(H,28,34)(H,32,33)(H,36,37)(H,27,29,35)/t20-/m0/s1
AuxInfo	1/1/N:1,2,4,6,3,5,24,23,20,7,8,21,22,11,13,10,9,14,12,25,16,18,17,15,19,37,26,28,27,29,36,32,34,31,30,33,35/E:(32,33)(36,37)/F:1,2,4,6,3,5,24,23,20,7,8,21,22,11,13,10,9,14,12,25,16,18,17,15,19,37,26,28,27,29,36,34,32,31,30,35,33/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;d3;;;s7;s3;s4d7;s5d9;s6d8;s8d10;s9;;s10;;;s2;s11;s16;s18;s23;s19s24;s12d16;s15s16;s17s25;s13s20s21;d15;d17;d18;d19;s18;s19;s22;s14;s1;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s34;s35;s36;/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;-2.5973,-.5038,0;-.8653,-.5013,0;4.3394,1.5082,0;-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;5.2052,2.0084,0;-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;-2.348,-.0704,0;-2.8467,-.9372,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.0892,1.9411,0;4.5895,1.0752,0;-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;5.2051,2.5084,0;
Duplicates	CHEMBL104410
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104410.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104410.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104410.sdf