CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189108_s0_p7 (2531145)

Formula C₂₀H₁₈FN₄O₇

MW 445.38

InChIKey XHWITOQXWOOYIJ-BPMBXXDENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.63

logP 2.415

PSA 194.07

MR 109.913

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.84019

PM7_Total_Energy_ev -5979.19846

PM7_Electronic_Energy_ev -52173.33139

PM7_Dipole_Debye 9.15018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.998

PM7_LUMO_Energy_ev 1.495

PM7_COSMO_Area_square_ang 354.61

PM7_COSMO_Volue_cubic_ang 486.22

PM7_Electron_Affinity_ev -1.495

PM7_Ionization_Energy_ev 5.998

PM7_Energy_Gap_ev 7.493

PM7_Global_Hardness_ev 3.7465

PM7_Global_Softness_ev 0.2669157880688643

PM7_Chemical_Potential_ev -2.2515

PM7_Electronigativity_ev 2.2515

PM7_Back_Donation_Energy_ev -0.936625

PM7_Electrophilicity_ev 0.6765317296143066

OPENEYE_Name (2~{S})-2-[[2-[4-[4-[[amino(azaniumylidene)methyl]amino]-2-fluoro-benzoyl]oxyphenyl]acetyl]amino]butanedioate

SMILES c1cc(cc(c1C(=O)Oc2ccc(cc2)CC(=O)NC(C(=O)[O-])CC(=O)[O-])F)NC(=[NH2+])N

Canonical_SMILES NC(=[NH2])Nc1ccc(c(c1)F)C(=O)Oc1ccc(cc1)CC(=O)N[C@H](C(=O)O)CC(=O)O

InChI 1/C20H19FN4O7/c21-14-8-11(24-20(22)23)3-6-13(14)19(31)32-12-4-1-10(2-5-12)7-16(26)25-15(18(29)30)9-17(27)28/h1-6,8,15H,7,9H2,(H,25,26)(H,27,28)(H,29,30)(H4,22,23,24)/p-1/fC20H18FN4O7/h24-25H,22-23H2/q-1

InChI_3D 1S/C20H20FN4O7/c21-14-8-11(24-20(22)23)3-6-13(14)19(31)32-12-4-1-10(2-5-12)7-16(26)25-15(18(29)30)9-17(27)28/h1-6,8,15,24H,7,9,22-23H2,(H,25,26)(H,27,28)(H,29,30)/t15-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,18,7,19,9,10,11,8,12,20,14,15,16,13,17,32,21,22,23,24,26,27,29,28,30,25,31/E:(1,2)(4,5)(22,23)(27,28)(29,30)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+NNNOOOOO-O-OFHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s4d7;s5d6;s7d8;s8;;;;;s9s14;s15;s16s19;d17;s17;s10s17;s14s20;d13;d14;d15;d16;s15;s16;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s21;s22;s22;s23;s24;s21;/rC:-.8675,.4975,0;-4.3479,3.5002,0;-5.211,1.9951,0;;-3.4759,3.0001,0;-4.339,1.495,0;.8675,1.5027,0;-.8675,1.5027,0;-5.2111,2.9951,0;.8675,.4975,0;-3.467,1.995,0;0,2.0104,0;-1.735,2.0001,0;-6.946,3.99,0;-10.4131,4.9798,0;-9.1755,3.1174,0;3.2485,.119,0;-6.0786,3.4925,0;-9.5456,4.4823,0;-8.6781,3.9849,0;3.25,1.119,0;4.1138,-.3822,0;2.3818,-.3797,0;-7.8106,3.4874,0;-1.7379,3.0001,0;-6.949,4.99,0;-11.2776,4.4772,0;-8.673,2.2528,0;-10.416,5.9797,0;-10.1755,3.1144,0;-2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;-4.3501,4.0002,0;-5.6436,1.7444,0;0,-.5,0;-3.0444,3.2527,0;-4.339,.995,0;1.3012,1.7514,0;-6.3273,3.0588,0;-5.8298,3.9263,0;-9.7943,4.0486,0;-9.2969,4.9161,0;-8.4294,4.4186,0;2.8173,1.3697,0;4.5472,-.1328,0;4.1131,-.8822,0;2.381,-.8797,0;-7.8091,2.9874,0;3.6833,1.3684,0;

Duplicates CHEMBL5189108_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189108_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189108_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189108_s0_p7.sdf

Formula	C₂₀H₁₈FN₄O₇
MW	445.38
InChIKey	XHWITOQXWOOYIJ-BPMBXXDENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.63
logP	2.415
PSA	194.07
MR	109.913
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.84019
PM7_Total_Energy_ev	-5979.19846
PM7_Electronic_Energy_ev	-52173.33139
PM7_Dipole_Debye	9.15018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.998
PM7_LUMO_Energy_ev	1.495
PM7_COSMO_Area_square_ang	354.61
PM7_COSMO_Volue_cubic_ang	486.22
PM7_Electron_Affinity_ev	-1.495
PM7_Ionization_Energy_ev	5.998
PM7_Energy_Gap_ev	7.493
PM7_Global_Hardness_ev	3.7465
PM7_Global_Softness_ev	0.2669157880688643
PM7_Chemical_Potential_ev	-2.2515
PM7_Electronigativity_ev	2.2515
PM7_Back_Donation_Energy_ev	-0.936625
PM7_Electrophilicity_ev	0.6765317296143066
OPENEYE_Name	(2~{S})-2-[[2-[4-[4-[[amino(azaniumylidene)methyl]amino]-2-fluoro-benzoyl]oxyphenyl]acetyl]amino]butanedioate
SMILES	c1cc(cc(c1C(=O)Oc2ccc(cc2)CC(=O)NC(C(=O)[O-])CC(=O)[O-])F)NC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])Nc1ccc(c(c1)F)C(=O)Oc1ccc(cc1)CC(=O)N[C@H](C(=O)O)CC(=O)O
InChI	1/C20H19FN4O7/c21-14-8-11(24-20(22)23)3-6-13(14)19(31)32-12-4-1-10(2-5-12)7-16(26)25-15(18(29)30)9-17(27)28/h1-6,8,15H,7,9H2,(H,25,26)(H,27,28)(H,29,30)(H4,22,23,24)/p-1/fC20H18FN4O7/h24-25H,22-23H2/q-1
InChI_3D	1S/C20H20FN4O7/c21-14-8-11(24-20(22)23)3-6-13(14)19(31)32-12-4-1-10(2-5-12)7-16(26)25-15(18(29)30)9-17(27)28/h1-6,8,15,24H,7,9,22-23H2,(H,25,26)(H,27,28)(H,29,30)/t15-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,18,7,19,9,10,11,8,12,20,14,15,16,13,17,32,21,22,23,24,26,27,29,28,30,25,31/E:(1,2)(4,5)(22,23)(27,28)(29,30)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+NNNOOOOO-O-OFHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s4d7;s5d6;s7d8;s8;;;;;s9s14;s15;s16s19;d17;s17;s10s17;s14s20;d13;d14;d15;d16;s15;s16;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s21;s22;s22;s23;s24;s21;/rC:-.8675,.4975,0;-4.3479,3.5002,0;-5.211,1.9951,0;;-3.4759,3.0001,0;-4.339,1.495,0;.8675,1.5027,0;-.8675,1.5027,0;-5.2111,2.9951,0;.8675,.4975,0;-3.467,1.995,0;0,2.0104,0;-1.735,2.0001,0;-6.946,3.99,0;-10.4131,4.9798,0;-9.1755,3.1174,0;3.2485,.119,0;-6.0786,3.4925,0;-9.5456,4.4823,0;-8.6781,3.9849,0;3.25,1.119,0;4.1138,-.3822,0;2.3818,-.3797,0;-7.8106,3.4874,0;-1.7379,3.0001,0;-6.949,4.99,0;-11.2776,4.4772,0;-8.673,2.2528,0;-10.416,5.9797,0;-10.1755,3.1144,0;-2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;-4.3501,4.0002,0;-5.6436,1.7444,0;0,-.5,0;-3.0444,3.2527,0;-4.339,.995,0;1.3012,1.7514,0;-6.3273,3.0588,0;-5.8298,3.9263,0;-9.7943,4.0486,0;-9.2969,4.9161,0;-8.4294,4.4186,0;2.8173,1.3697,0;4.5472,-.1328,0;4.1131,-.8822,0;2.381,-.8797,0;-7.8091,2.9874,0;3.6833,1.3684,0;
Duplicates	CHEMBL5189108_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189108_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189108_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189108_s0_p7.sdf