CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110209_s0 (11027)

Formula C₂₁H₂₃FN₈O₅

MW 486.46

InChIKey XBMOUZNETTVYDU-NBUHUKCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 13

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 2

XLogP3 0

XLogP -0.25

logP 2.3808

PSA 219.33

MR 123.321

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.01556

PM7_Total_Energy_ev -6321.53719

PM7_Electronic_Energy_ev -51720.31847

PM7_Dipole_Debye 5.76326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.518

PM7_LUMO_Energy_ev -1.692

PM7_COSMO_Area_square_ang 479.76

PM7_COSMO_Volue_cubic_ang 537.99

PM7_Electron_Affinity_ev 1.692

PM7_Ionization_Energy_ev 8.518

PM7_Energy_Gap_ev 6.826

PM7_Global_Hardness_ev 3.413

PM7_Global_Softness_ev 0.2929973630237328

PM7_Chemical_Potential_ev -5.105

PM7_Electronigativity_ev 5.105

PM7_Back_Donation_Energy_ev -0.85325

PM7_Electrophilicity_ev 3.817905801347788

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

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

Canonical_SMILES CCc1cc(ccc1NCc1cnc2c(n1)c(N)nc(n2)N)C(=O)N[C@H](C(=O)O)C[C@@H](C(=O)O)F

InChI 1/C21H23FN8O5/c1-2-9-5-10(18(31)28-14(20(34)35)6-12(22)19(32)33)3-4-13(9)25-7-11-8-26-17-15(27-11)16(23)29-21(24)30-17/h3-5,8,12,14,25H,2,6-7H2,1H3,(H,28,31)(H,32,33)(H,34,35)(H4,23,24,26,29,30)/f/h28,32,34H,23-24H2

InChI_3D 1S/C21H23FN8O5/c1-2-9-5-10(18(31)28-14(20(34)35)6-12(22)19(32)33)3-4-13(9)25-7-11-8-26-17-15(27-11)16(23)29-21(24)30-17/h3-5,8,12,14,25H,2,6-7H2,1H3,(H,28,31)(H,32,33)(H,34,35)(H4,23,24,26,29,30)/t12-,14-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,19,18,4,6,5,9,21,8,20,7,11,10,13,15,14,12,35,26,27,28,22,23,29,25,24,30,32,34,31,33/E:(32,33)(34,35)/F:16,17,1,2,3,19,18,4,6,5,9,21,8,20,7,11,10,13,15,14,12,35,26,27,28,22,23,29,25,24,30,34,32,33,31/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;;s2d6;d4;s7;s7;;s5;;;;s6s16;s9;;s14s19;s15s19;s4d10;d7s9;s10d12;d11s12;s11;s12;s8s18;s13s20;d13;d14;d15;s14;s15;s21;s1;s2;s3;s4;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s26;s26;s27;s27;s28;s29;s33;s34;/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;-3.4731,-3.0024,0;-3.4716,-2.0024,0;-.8653,-.5012,0;-7.8054,1.4941,0;-6.9386,.9953,0;-8.6721,1.9929,0;.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;-3.4774,1.5028,0;-2.1728,.7533,0;-4.7743,-.751,0;-.4337,1.2544,0;-2.9731,-3.0031,0;-3.9731,-3.0016,0;-3.4739,-3.5024,0;-2.9716,-2.0031,0;-3.9716,-2.0016,0;-.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 CHEMBL110209_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110209_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110209_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110209_s0.sdf

Formula	C₂₁H₂₃FN₈O₅
MW	486.46
InChIKey	XBMOUZNETTVYDU-NBUHUKCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	13
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	2
XLogP3	0
XLogP	-0.25
logP	2.3808
PSA	219.33
MR	123.321
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.01556
PM7_Total_Energy_ev	-6321.53719
PM7_Electronic_Energy_ev	-51720.31847
PM7_Dipole_Debye	5.76326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.518
PM7_LUMO_Energy_ev	-1.692
PM7_COSMO_Area_square_ang	479.76
PM7_COSMO_Volue_cubic_ang	537.99
PM7_Electron_Affinity_ev	1.692
PM7_Ionization_Energy_ev	8.518
PM7_Energy_Gap_ev	6.826
PM7_Global_Hardness_ev	3.413
PM7_Global_Softness_ev	0.2929973630237328
PM7_Chemical_Potential_ev	-5.105
PM7_Electronigativity_ev	5.105
PM7_Back_Donation_Energy_ev	-0.85325
PM7_Electrophilicity_ev	3.817905801347788
OPENEYE_Name	(2~{S},4~{S})-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-ethyl-benzoyl]amino]-4-fluoro-pentanedioic acid
SMILES	c1cc(c(cc1C(=O)NC(C(=O)O)CC(C(=O)O)F)CC)NCc2cnc3c(n2)c(nc(n3)N)N
Canonical_SMILES	CCc1cc(ccc1NCc1cnc2c(n1)c(N)nc(n2)N)C(=O)N[C@H](C(=O)O)C[C@@H](C(=O)O)F
InChI	1/C21H23FN8O5/c1-2-9-5-10(18(31)28-14(20(34)35)6-12(22)19(32)33)3-4-13(9)25-7-11-8-26-17-15(27-11)16(23)29-21(24)30-17/h3-5,8,12,14,25H,2,6-7H2,1H3,(H,28,31)(H,32,33)(H,34,35)(H4,23,24,26,29,30)/f/h28,32,34H,23-24H2
InChI_3D	1S/C21H23FN8O5/c1-2-9-5-10(18(31)28-14(20(34)35)6-12(22)19(32)33)3-4-13(9)25-7-11-8-26-17-15(27-11)16(23)29-21(24)30-17/h3-5,8,12,14,25H,2,6-7H2,1H3,(H,28,31)(H,32,33)(H,34,35)(H4,23,24,26,29,30)/t12-,14-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,19,18,4,6,5,9,21,8,20,7,11,10,13,15,14,12,35,26,27,28,22,23,29,25,24,30,32,34,31,33/E:(32,33)(34,35)/F:16,17,1,2,3,19,18,4,6,5,9,21,8,20,7,11,10,13,15,14,12,35,26,27,28,22,23,29,25,24,30,34,32,33,31/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;;s2d6;d4;s7;s7;;s5;;;;s6s16;s9;;s14s19;s15s19;s4d10;d7s9;s10d12;d11s12;s11;s12;s8s18;s13s20;d13;d14;d15;s14;s15;s21;s1;s2;s3;s4;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s26;s26;s27;s27;s28;s29;s33;s34;/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;-3.4731,-3.0024,0;-3.4716,-2.0024,0;-.8653,-.5012,0;-7.8054,1.4941,0;-6.9386,.9953,0;-8.6721,1.9929,0;.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;-3.4774,1.5028,0;-2.1728,.7533,0;-4.7743,-.751,0;-.4337,1.2544,0;-2.9731,-3.0031,0;-3.9731,-3.0016,0;-3.4739,-3.5024,0;-2.9716,-2.0031,0;-3.9716,-2.0016,0;-.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	CHEMBL110209_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110209_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110209_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110209_s0.sdf