CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194391 (2537003)

Formula C₂₂H₂₆FN₅O₄

MW 443.48

InChIKey QISBFEKHFJGYOB-MTCPYSCBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 4.5369

PSA 132.48

MR 117.655

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.04031

PM7_Total_Energy_ev -5629.16187

PM7_Electronic_Energy_ev -49608.48169

PM7_Dipole_Debye 3.76869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.649

PM7_LUMO_Energy_ev -1.211

PM7_COSMO_Area_square_ang 417.3

PM7_COSMO_Volue_cubic_ang 517.67

PM7_Electron_Affinity_ev 1.211

PM7_Ionization_Energy_ev 8.649

PM7_Energy_Gap_ev 7.438

PM7_Global_Hardness_ev 3.719

PM7_Global_Softness_ev 0.26888948642108096

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -0.92975

PM7_Electrophilicity_ev 3.267666039257865

OPENEYE_Name 7-[2-amino-6-(5-fluoro-6-methoxy-3-pyridyl)-4-methyl-quinazolin-8-yl]oxyheptanehydroxamic acid

SMILES c1c2c(c(cc1c3cc(c(nc3)OC)F)OCCCCCCC(=O)NO)nc(nc2C)N

Canonical_SMILES ONC(=O)CCCCCCOc1cc(cc2c1nc(N)nc2C)c1cnc(c(c1)F)OC

InChI 1/C22H26FN5O4/c1-13-16-9-14(15-10-17(23)21(31-2)25-12-15)11-18(20(16)27-22(24)26-13)32-8-6-4-3-5-7-19(29)28-30/h9-12,30H,3-8H2,1-2H3,(H,28,29)(H2,24,26,27)/f/h28H,24H2

InChI_3D 1S/C22H26FN5O4/c1-13-16-9-14(15-10-17(23)21(31-2)25-12-15)11-18(20(16)27-22(24)26-13)32-8-6-4-3-5-7-19(29)28-30/h9-12,30H,3-8H2,1-2H3,(H,28,29)(H2,24,26,27)

AuxInfo 1/1/N:15,16,19,20,18,21,17,22,1,3,2,4,11,6,7,5,10,9,14,8,12,13,32,26,23,25,24,27,28,29,31,30/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1d2;d3s4s6;s5;s2d8;s3;s5;d10;;;s11;;s14;s17;s18;s19;s20;s21;d4s12;s8d13;d11s13;s13;s14;d14;s27;s9s22;s12s16;s10;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s26;s27;s29;/rC:.8679,-.4977,0;0,1.0056,0;-1.7328,-.0038,0;-.8653,-1.5065,0;1.7371,0,0;;-.8653,-.5013,0;1.7358,1.0056,0;.8679,1.5135,0;-2.6003,-.5013,0;2.6038,-.4989,0;-2.6003,-1.5065,0;3.4735,1.0079,0;-5.1943,6.0135,0;2.6037,-1.4989,0;-3.4707,-3.0039,0;-4.3283,5.5135,0;-3.4622,5.0135,0;-2.5962,4.5135,0;-1.7302,4.0135,0;-.8642,3.5135,0;.0019,3.0135,0;-1.7328,-2.0142,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;-6.0603,5.5135,0;-5.1943,7.0135,0;-6.9263,6.0135,0;.8679,2.5135,0;-3.4678,-2.0039,0;-3.4656,0,0;.8677,-.9977,0;-.4337,1.2543,0;-1.7328,.4962,0;-.4315,-1.7552,0;3.1037,-1.4989,0;2.1037,-1.4989,0;2.6037,-1.9989,0;-2.9707,-3.0054,0;-3.9707,-3.0025,0;-3.4722,-3.5039,0;-4.0783,5.9465,0;-4.5783,5.0805,0;-3.2122,5.4465,0;-3.7122,4.5805,0;-2.3462,4.9465,0;-2.8462,4.0805,0;-1.4802,4.4465,0;-1.9802,3.5805,0;-.6142,3.9465,0;-1.1142,3.0805,0;.2519,3.4465,0;-.2481,2.5805,0;4.7725,1.2583,0;4.3392,2.0082,0;-6.0603,5.0135,0;-7.3593,5.7635,0;

Duplicates CHEMBL5194391

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194391.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194391.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194391.sdf

Formula	C₂₂H₂₆FN₅O₄
MW	443.48
InChIKey	QISBFEKHFJGYOB-MTCPYSCBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	4.5369
PSA	132.48
MR	117.655
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.04031
PM7_Total_Energy_ev	-5629.16187
PM7_Electronic_Energy_ev	-49608.48169
PM7_Dipole_Debye	3.76869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.649
PM7_LUMO_Energy_ev	-1.211
PM7_COSMO_Area_square_ang	417.3
PM7_COSMO_Volue_cubic_ang	517.67
PM7_Electron_Affinity_ev	1.211
PM7_Ionization_Energy_ev	8.649
PM7_Energy_Gap_ev	7.438
PM7_Global_Hardness_ev	3.719
PM7_Global_Softness_ev	0.26888948642108096
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-0.92975
PM7_Electrophilicity_ev	3.267666039257865
OPENEYE_Name	7-[2-amino-6-(5-fluoro-6-methoxy-3-pyridyl)-4-methyl-quinazolin-8-yl]oxyheptanehydroxamic acid
SMILES	c1c2c(c(cc1c3cc(c(nc3)OC)F)OCCCCCCC(=O)NO)nc(nc2C)N
Canonical_SMILES	ONC(=O)CCCCCCOc1cc(cc2c1nc(N)nc2C)c1cnc(c(c1)F)OC
InChI	1/C22H26FN5O4/c1-13-16-9-14(15-10-17(23)21(31-2)25-12-15)11-18(20(16)27-22(24)26-13)32-8-6-4-3-5-7-19(29)28-30/h9-12,30H,3-8H2,1-2H3,(H,28,29)(H2,24,26,27)/f/h28H,24H2
InChI_3D	1S/C22H26FN5O4/c1-13-16-9-14(15-10-17(23)21(31-2)25-12-15)11-18(20(16)27-22(24)26-13)32-8-6-4-3-5-7-19(29)28-30/h9-12,30H,3-8H2,1-2H3,(H,28,29)(H2,24,26,27)
AuxInfo	1/1/N:15,16,19,20,18,21,17,22,1,3,2,4,11,6,7,5,10,9,14,8,12,13,32,26,23,25,24,27,28,29,31,30/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1d2;d3s4s6;s5;s2d8;s3;s5;d10;;;s11;;s14;s17;s18;s19;s20;s21;d4s12;s8d13;d11s13;s13;s14;d14;s27;s9s22;s12s16;s10;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s26;s27;s29;/rC:.8679,-.4977,0;0,1.0056,0;-1.7328,-.0038,0;-.8653,-1.5065,0;1.7371,0,0;;-.8653,-.5013,0;1.7358,1.0056,0;.8679,1.5135,0;-2.6003,-.5013,0;2.6038,-.4989,0;-2.6003,-1.5065,0;3.4735,1.0079,0;-5.1943,6.0135,0;2.6037,-1.4989,0;-3.4707,-3.0039,0;-4.3283,5.5135,0;-3.4622,5.0135,0;-2.5962,4.5135,0;-1.7302,4.0135,0;-.8642,3.5135,0;.0019,3.0135,0;-1.7328,-2.0142,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;-6.0603,5.5135,0;-5.1943,7.0135,0;-6.9263,6.0135,0;.8679,2.5135,0;-3.4678,-2.0039,0;-3.4656,0,0;.8677,-.9977,0;-.4337,1.2543,0;-1.7328,.4962,0;-.4315,-1.7552,0;3.1037,-1.4989,0;2.1037,-1.4989,0;2.6037,-1.9989,0;-2.9707,-3.0054,0;-3.9707,-3.0025,0;-3.4722,-3.5039,0;-4.0783,5.9465,0;-4.5783,5.0805,0;-3.2122,5.4465,0;-3.7122,4.5805,0;-2.3462,4.9465,0;-2.8462,4.0805,0;-1.4802,4.4465,0;-1.9802,3.5805,0;-.6142,3.9465,0;-1.1142,3.0805,0;.2519,3.4465,0;-.2481,2.5805,0;4.7725,1.2583,0;4.3392,2.0082,0;-6.0603,5.0135,0;-7.3593,5.7635,0;
Duplicates	CHEMBL5194391
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194391.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194391.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194391.sdf