CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104230 (4381)

Formula C₂₄H₂₂FN₅O₆

MW 495.47

InChIKey SQQYANUOIIXAQM-VRYCXPSCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.65

logP 2.3041

PSA 178.71

MR 128.964

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.6664

PM7_Total_Energy_ev -6412.22186

PM7_Electronic_Energy_ev -55282.95117

PM7_Dipole_Debye 7.34322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 469.55

PM7_COSMO_Volue_cubic_ang 559.45

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 8.021

PM7_Global_Hardness_ev 4.0105

PM7_Global_Softness_ev 0.24934546814611644

PM7_Chemical_Potential_ev -4.6685

PM7_Electronigativity_ev 4.6685

PM7_Back_Donation_Energy_ev -1.002625

PM7_Electrophilicity_ev 2.7172288056352074

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

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)N

InChI 1/C24H22FN5O6/c1-2-9-30(12-13-3-6-18-16(10-13)22(34)29-24(26)28-18)14-4-5-15(17(25)11-14)21(33)27-19(23(35)36)7-8-20(31)32/h1,3-6,10-11,19H,7-9,12H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)/f/h27,29,31,35H,26H2

InChI_3D 1S/C24H22FN5O6/c1-2-9-30(12-13-3-6-18-16(10-13)22(34)29-24(26)28-18)14-4-5-15(17(25)11-14)21(33)27-19(23(35)36)7-8-20(31)32/h1,3-6,10-11,19H,7-9,12H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)/t19-/m0/s1

AuxInfo 1/1/N:1,2,4,6,3,5,23,22,20,7,8,21,11,13,10,9,14,12,24,18,17,15,19,16,36,27,28,25,26,29,32,34,31,30,33,35/E:(31,32)(35,36)/F:1,2,4,6,3,5,23,22,20,7,8,21,11,13,10,9,14,12,24,18,17,15,19,16,36,27,28,25,26,29,34,32,31,30,35,33/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;d3;;;s7;s3;s4d7;s5d9;s6d8;s8d10;s9;;s10;;;s2;s11;s18;s22;s19s23;s12d16;s15s16;s16;s17s24;s13s20s21;d15;d17;d18;d19;s18;s19;s14;s1;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;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;-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;4.3394,1.5082,0;-.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;-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;-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;4.7725,1.2583,0;4.3392,2.0082,0;-.42,-5.25,0;-2.694,-9.5135,0;1.1594,-7.3568,0;

Duplicates CHEMBL104230

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104230.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104230.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104230.sdf

Formula	C₂₄H₂₂FN₅O₆
MW	495.47
InChIKey	SQQYANUOIIXAQM-VRYCXPSCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.65
logP	2.3041
PSA	178.71
MR	128.964
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.6664
PM7_Total_Energy_ev	-6412.22186
PM7_Electronic_Energy_ev	-55282.95117
PM7_Dipole_Debye	7.34322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	469.55
PM7_COSMO_Volue_cubic_ang	559.45
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	8.021
PM7_Global_Hardness_ev	4.0105
PM7_Global_Softness_ev	0.24934546814611644
PM7_Chemical_Potential_ev	-4.6685
PM7_Electronigativity_ev	4.6685
PM7_Back_Donation_Energy_ev	-1.002625
PM7_Electrophilicity_ev	2.7172288056352074
OPENEYE_Name	(2~{S})-2-[[4-[(2-amino-4-oxo-3~{H}-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-2-fluoro-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)N
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)N
InChI	1/C24H22FN5O6/c1-2-9-30(12-13-3-6-18-16(10-13)22(34)29-24(26)28-18)14-4-5-15(17(25)11-14)21(33)27-19(23(35)36)7-8-20(31)32/h1,3-6,10-11,19H,7-9,12H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)/f/h27,29,31,35H,26H2
InChI_3D	1S/C24H22FN5O6/c1-2-9-30(12-13-3-6-18-16(10-13)22(34)29-24(26)28-18)14-4-5-15(17(25)11-14)21(33)27-19(23(35)36)7-8-20(31)32/h1,3-6,10-11,19H,7-9,12H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)/t19-/m0/s1
AuxInfo	1/1/N:1,2,4,6,3,5,23,22,20,7,8,21,11,13,10,9,14,12,24,18,17,15,19,16,36,27,28,25,26,29,32,34,31,30,33,35/E:(31,32)(35,36)/F:1,2,4,6,3,5,23,22,20,7,8,21,11,13,10,9,14,12,24,18,17,15,19,16,36,27,28,25,26,29,34,32,31,30,35,33/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;d3;;;s7;s3;s4d7;s5d9;s6d8;s8d10;s9;;s10;;;s2;s11;s18;s22;s19s23;s12d16;s15s16;s16;s17s24;s13s20s21;d15;d17;d18;d19;s18;s19;s14;s1;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;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;-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;4.3394,1.5082,0;-.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;-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;-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;4.7725,1.2583,0;4.3392,2.0082,0;-.42,-5.25,0;-2.694,-9.5135,0;1.1594,-7.3568,0;
Duplicates	CHEMBL104230
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104230.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104230.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104230.sdf