CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109872_s0 (10642)

Formula C₂₀H₁₈F₄N₈O₅

MW 526.41

InChIKey KJIHMGQSXSJWAP-RQQZMWIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 13

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.01

logP 2.8372

PSA 219.33

MR 118.55

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.27857

PM7_Total_Energy_ev -7528.33824

PM7_Electronic_Energy_ev -58964.52837

PM7_Dipole_Debye 4.15966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -1.74

PM7_COSMO_Area_square_ang 477.74

PM7_COSMO_Volue_cubic_ang 537.32

PM7_Electron_Affinity_ev 1.74

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 7.429

PM7_Global_Hardness_ev 3.7145

PM7_Global_Softness_ev 0.26921523758244714

PM7_Chemical_Potential_ev -5.4545

PM7_Electronigativity_ev 5.4545

PM7_Back_Donation_Energy_ev -0.928625

PM7_Electrophilicity_ev 4.004788026652308

OPENEYE_Name (2~{S},4~{S})-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-(trifluoromethyl)benzoyl]amino]-4-fluoro-pentanedioic acid

SMILES c1cc(c(cc1C(=O)NC(C(=O)O)CC(C(=O)O)F)C(F)(F)F)NCc2cnc3c(n2)c(nc(n3)N)N

Canonical_SMILES OC(=O)[C@@H](NC(=O)c1ccc(c(c1)C(F)(F)F)NCc1cnc2c(n1)c(N)nc(n2)N)C[C@@H](C(=O)O)F

InChI 1/C20H18F4N8O5/c21-10(17(34)35)4-12(18(36)37)30-16(33)7-1-2-11(9(3-7)20(22,23)24)27-5-8-6-28-15-13(29-8)14(25)31-19(26)32-15/h1-3,6,10,12,27H,4-5H2,(H,30,33)(H,34,35)(H,36,37)(H4,25,26,28,31,32)/f/h30,34,36H,25-26H2

InChI_3D 1S/C20H18F4N8O5/c21-10(17(34)35)4-12(18(36)37)30-16(33)7-1-2-11(9(3-7)20(22,23)24)27-5-8-6-28-15-13(29-8)14(25)31-19(26)32-15/h1-3,6,10,12,27H,4-5H2,(H,30,33)(H,34,35)(H,36,37)(H4,25,26,28,31,32)/t10-,12-/m0/s1

AuxInfo 1/1/N:1,2,3,17,16,4,5,9,6,19,8,18,7,11,10,13,15,14,12,20,34,35,36,37,25,26,27,21,22,28,24,23,29,31,33,30,32/E:(22,23,24)(34,35)(36,37)/F:1,2,3,17,16,4,5,9,6,19,8,18,7,11,10,13,15,14,12,20,34,35,36,37,25,26,27,21,22,28,24,23,29,33,31,32,30/E:(22,23,24)/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOFFFFHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;;s2d6;d4;s7;s7;;s5;;;s9;;s14s17;s15s17;s6;s4d10;d7s9;s10d12;d11s12;s11;s12;s8s16;s13s18;d13;d14;d15;s14;s15;s19;s20;s20;s20;s1;s2;s3;s4;s16;s16;s17;s17;s18;s19;s25;s25;s26;s26;s27;s28;s32;s33;/rC:-3.476,1.0028,0;-2.6047,.5014,0;-4.3413,-.501,0;0,1.0057,0;-4.3398,.499,0;-3.4701,-1.0024,0;1.7371,0,0;-2.5974,-.5037,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.2066,.9978,0;-7.4374,.1286,0;-9.5388,2.4917,0;-.8653,-.5012,0;-7.8054,1.4941,0;-6.9386,.9953,0;-8.6721,1.9929,0;-3.4728,-2.7524,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-6.0719,.4966,0;-5.208,1.9978,0;-6.9362,-.7367,0;-10.4042,1.9904,0;-8.4374,.1272,0;-9.5403,3.4916,0;-9.1709,1.1261,0;-2.4728,-2.7539,0;-4.4728,-2.7508,0;-3.4743,-3.7524,0;-3.4774,1.5028,0;-2.1728,.7533,0;-4.7743,-.751,0;-.4337,1.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.556,1.9275,0;-8.0548,1.0607,0;-6.6892,1.4287,0;-8.4227,2.4262,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.7299,-1.5025,0;-6.0712,-.0034,0;-8.6868,-.3062,0;-9.9736,3.741,0;

Duplicates CHEMBL109872_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109872_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109872_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109872_s0.sdf

Formula	C₂₀H₁₈F₄N₈O₅
MW	526.41
InChIKey	KJIHMGQSXSJWAP-RQQZMWIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	13
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.01
logP	2.8372
PSA	219.33
MR	118.55
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.27857
PM7_Total_Energy_ev	-7528.33824
PM7_Electronic_Energy_ev	-58964.52837
PM7_Dipole_Debye	4.15966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-1.74
PM7_COSMO_Area_square_ang	477.74
PM7_COSMO_Volue_cubic_ang	537.32
PM7_Electron_Affinity_ev	1.74
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	7.429
PM7_Global_Hardness_ev	3.7145
PM7_Global_Softness_ev	0.26921523758244714
PM7_Chemical_Potential_ev	-5.4545
PM7_Electronigativity_ev	5.4545
PM7_Back_Donation_Energy_ev	-0.928625
PM7_Electrophilicity_ev	4.004788026652308
OPENEYE_Name	(2~{S},4~{S})-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-(trifluoromethyl)benzoyl]amino]-4-fluoro-pentanedioic acid
SMILES	c1cc(c(cc1C(=O)NC(C(=O)O)CC(C(=O)O)F)C(F)(F)F)NCc2cnc3c(n2)c(nc(n3)N)N
Canonical_SMILES	OC(=O)[C@@H](NC(=O)c1ccc(c(c1)C(F)(F)F)NCc1cnc2c(n1)c(N)nc(n2)N)C[C@@H](C(=O)O)F
InChI	1/C20H18F4N8O5/c21-10(17(34)35)4-12(18(36)37)30-16(33)7-1-2-11(9(3-7)20(22,23)24)27-5-8-6-28-15-13(29-8)14(25)31-19(26)32-15/h1-3,6,10,12,27H,4-5H2,(H,30,33)(H,34,35)(H,36,37)(H4,25,26,28,31,32)/f/h30,34,36H,25-26H2
InChI_3D	1S/C20H18F4N8O5/c21-10(17(34)35)4-12(18(36)37)30-16(33)7-1-2-11(9(3-7)20(22,23)24)27-5-8-6-28-15-13(29-8)14(25)31-19(26)32-15/h1-3,6,10,12,27H,4-5H2,(H,30,33)(H,34,35)(H,36,37)(H4,25,26,28,31,32)/t10-,12-/m0/s1
AuxInfo	1/1/N:1,2,3,17,16,4,5,9,6,19,8,18,7,11,10,13,15,14,12,20,34,35,36,37,25,26,27,21,22,28,24,23,29,31,33,30,32/E:(22,23,24)(34,35)(36,37)/F:1,2,3,17,16,4,5,9,6,19,8,18,7,11,10,13,15,14,12,20,34,35,36,37,25,26,27,21,22,28,24,23,29,33,31,32,30/E:(22,23,24)/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOFFFFHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;;s2d6;d4;s7;s7;;s5;;;s9;;s14s17;s15s17;s6;s4d10;d7s9;s10d12;d11s12;s11;s12;s8s16;s13s18;d13;d14;d15;s14;s15;s19;s20;s20;s20;s1;s2;s3;s4;s16;s16;s17;s17;s18;s19;s25;s25;s26;s26;s27;s28;s32;s33;/rC:-3.476,1.0028,0;-2.6047,.5014,0;-4.3413,-.501,0;0,1.0057,0;-4.3398,.499,0;-3.4701,-1.0024,0;1.7371,0,0;-2.5974,-.5037,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.2066,.9978,0;-7.4374,.1286,0;-9.5388,2.4917,0;-.8653,-.5012,0;-7.8054,1.4941,0;-6.9386,.9953,0;-8.6721,1.9929,0;-3.4728,-2.7524,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-6.0719,.4966,0;-5.208,1.9978,0;-6.9362,-.7367,0;-10.4042,1.9904,0;-8.4374,.1272,0;-9.5403,3.4916,0;-9.1709,1.1261,0;-2.4728,-2.7539,0;-4.4728,-2.7508,0;-3.4743,-3.7524,0;-3.4774,1.5028,0;-2.1728,.7533,0;-4.7743,-.751,0;-.4337,1.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.556,1.9275,0;-8.0548,1.0607,0;-6.6892,1.4287,0;-8.4227,2.4262,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.7299,-1.5025,0;-6.0712,-.0034,0;-8.6868,-.3062,0;-9.9736,3.741,0;
Duplicates	CHEMBL109872_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109872_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109872_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109872_s0.sdf