CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104267 (4422)

Formula C₂₂H₂₁FN₄O₆

MW 456.43

InChIKey KSAWXERTKCUAMY-DIDDVPILNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 2.4944

PSA 161.48

MR 116.848

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.34138

PM7_Total_Energy_ev -5969.22141

PM7_Electronic_Energy_ev -46874.9487

PM7_Dipole_Debye 6.69156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.543

PM7_LUMO_Energy_ev -1.029

PM7_COSMO_Area_square_ang 444.11

PM7_COSMO_Volue_cubic_ang 514.22

PM7_Electron_Affinity_ev 1.029

PM7_Ionization_Energy_ev 8.543

PM7_Energy_Gap_ev 7.514

PM7_Global_Hardness_ev 3.757

PM7_Global_Softness_ev 0.2661698163428267

PM7_Chemical_Potential_ev -4.786

PM7_Electronigativity_ev 4.786

PM7_Back_Donation_Energy_ev -0.93925

PM7_Electrophilicity_ev 3.0484157572531276

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

SMILES c1cc(c(cc1C(=O)NC(C(=O)O)CCC(=O)O)F)NCc2ccc3c(c2)c(=O)[nH]c(n3)C

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(c(c1)F)NCc1ccc2c(c1)c(=O)[nH]c(n2)C

InChI 1/C22H21FN4O6/c1-11-25-16-4-2-12(8-14(16)21(31)26-11)10-24-17-5-3-13(9-15(17)23)20(30)27-18(22(32)33)6-7-19(28)29/h2-5,8-9,18,24H,6-7,10H2,1H3,(H,27,30)(H,28,29)(H,32,33)(H,25,26,31)/f/h26-28,32H

InChI_3D 1S/C22H21FN4O6/c1-11-25-16-4-2-12(8-14(16)21(31)26-11)10-24-17-5-3-13(9-15(17)23)20(30)27-18(22(32)33)6-7-19(28)29/h2-5,8-9,18,24H,6-7,10H2,1H3,(H,27,30)(H,28,29)(H,32,33)(H,25,26,31)/t18-/m0/s1

AuxInfo 1/1/N:18,2,1,3,4,21,20,5,6,19,14,9,8,7,12,10,11,22,16,15,13,17,33,25,23,24,26,29,31,28,27,30,32/E:(28,29)(32,33)/F:18,2,1,3,4,21,20,5,6,19,14,9,8,7,12,10,11,22,16,15,13,17,33,25,23,24,26,31,29,28,27,32,30/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d6;s2d5;s3d7;s4;s6d11;s7;;s8;;;s14;s9;s16;s20;s17s21;s10d14;s13s14;s11s19;s15s22;d13;d15;d16;d17;s16;s17;s12;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;s31;s32;/rC:-3.4626,1.0002,0;0,1.0056,0;.8679,1.5135,0;-2.5958,.5014,0;.8679,-.4977,0;-4.3323,-.5012,0;1.7371,0,0;-4.3308,.504,0;;1.7358,1.0056,0;-2.5973,-.5038,0;-3.4656,-1.0102,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.1954,1.0065,0;-9.5211,2.5192,0;-7.43,.1471,0;4.3394,1.5082,0;-.8653,-.5013,0;-8.6565,2.0167,0;-7.792,1.5141,0;-6.9274,1.0116,0;2.6012,1.5123,0;3.4748,.0023,0;-1.7306,-1.0025,0;-6.0629,.5091,0;2.6037,-1.4989,0;-5.1925,2.0065,0;-10.3886,2.0218,0;-6.9325,-.7204,0;-9.5182,3.5192,0;-8.43,.15,0;-3.4671,-2.0102,0;-3.4619,1.5002,0;-.4337,1.2543,0;.8679,2.0135,0;-2.1628,.7514,0;.8677,-.9977,0;-4.7665,-.7493,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-.6147,-.9339,0;-1.1159,-.0686,0;-8.9078,1.5844,0;-8.4053,2.449,0;-8.0433,1.0819,0;-7.5407,1.9464,0;-6.6762,1.4439,0;3.9078,-.2477,0;-1.7299,-1.5025,0;-6.0644,.0091,0;-9.9504,3.7705,0;-8.6813,-.2823,0;

Duplicates CHEMBL104267

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104267.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104267.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104267.sdf

Formula	C₂₂H₂₁FN₄O₆
MW	456.43
InChIKey	KSAWXERTKCUAMY-DIDDVPILNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	2.4944
PSA	161.48
MR	116.848
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.34138
PM7_Total_Energy_ev	-5969.22141
PM7_Electronic_Energy_ev	-46874.9487
PM7_Dipole_Debye	6.69156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.543
PM7_LUMO_Energy_ev	-1.029
PM7_COSMO_Area_square_ang	444.11
PM7_COSMO_Volue_cubic_ang	514.22
PM7_Electron_Affinity_ev	1.029
PM7_Ionization_Energy_ev	8.543
PM7_Energy_Gap_ev	7.514
PM7_Global_Hardness_ev	3.757
PM7_Global_Softness_ev	0.2661698163428267
PM7_Chemical_Potential_ev	-4.786
PM7_Electronigativity_ev	4.786
PM7_Back_Donation_Energy_ev	-0.93925
PM7_Electrophilicity_ev	3.0484157572531276
OPENEYE_Name	(2~{S})-2-[[3-fluoro-4-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILES	c1cc(c(cc1C(=O)NC(C(=O)O)CCC(=O)O)F)NCc2ccc3c(c2)c(=O)[nH]c(n3)C
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(c(c1)F)NCc1ccc2c(c1)c(=O)[nH]c(n2)C
InChI	1/C22H21FN4O6/c1-11-25-16-4-2-12(8-14(16)21(31)26-11)10-24-17-5-3-13(9-15(17)23)20(30)27-18(22(32)33)6-7-19(28)29/h2-5,8-9,18,24H,6-7,10H2,1H3,(H,27,30)(H,28,29)(H,32,33)(H,25,26,31)/f/h26-28,32H
InChI_3D	1S/C22H21FN4O6/c1-11-25-16-4-2-12(8-14(16)21(31)26-11)10-24-17-5-3-13(9-15(17)23)20(30)27-18(22(32)33)6-7-19(28)29/h2-5,8-9,18,24H,6-7,10H2,1H3,(H,27,30)(H,28,29)(H,32,33)(H,25,26,31)/t18-/m0/s1
AuxInfo	1/1/N:18,2,1,3,4,21,20,5,6,19,14,9,8,7,12,10,11,22,16,15,13,17,33,25,23,24,26,29,31,28,27,30,32/E:(28,29)(32,33)/F:18,2,1,3,4,21,20,5,6,19,14,9,8,7,12,10,11,22,16,15,13,17,33,25,23,24,26,31,29,28,27,32,30/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d6;s2d5;s3d7;s4;s6d11;s7;;s8;;;s14;s9;s16;s20;s17s21;s10d14;s13s14;s11s19;s15s22;d13;d15;d16;d17;s16;s17;s12;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;s26;s31;s32;/rC:-3.4626,1.0002,0;0,1.0056,0;.8679,1.5135,0;-2.5958,.5014,0;.8679,-.4977,0;-4.3323,-.5012,0;1.7371,0,0;-4.3308,.504,0;;1.7358,1.0056,0;-2.5973,-.5038,0;-3.4656,-1.0102,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.1954,1.0065,0;-9.5211,2.5192,0;-7.43,.1471,0;4.3394,1.5082,0;-.8653,-.5013,0;-8.6565,2.0167,0;-7.792,1.5141,0;-6.9274,1.0116,0;2.6012,1.5123,0;3.4748,.0023,0;-1.7306,-1.0025,0;-6.0629,.5091,0;2.6037,-1.4989,0;-5.1925,2.0065,0;-10.3886,2.0218,0;-6.9325,-.7204,0;-9.5182,3.5192,0;-8.43,.15,0;-3.4671,-2.0102,0;-3.4619,1.5002,0;-.4337,1.2543,0;.8679,2.0135,0;-2.1628,.7514,0;.8677,-.9977,0;-4.7665,-.7493,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-.6147,-.9339,0;-1.1159,-.0686,0;-8.9078,1.5844,0;-8.4053,2.449,0;-8.0433,1.0819,0;-7.5407,1.9464,0;-6.6762,1.4439,0;3.9078,-.2477,0;-1.7299,-1.5025,0;-6.0644,.0091,0;-9.9504,3.7705,0;-8.6813,-.2823,0;
Duplicates	CHEMBL104267
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104267.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104267.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104267.sdf