CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107254_p0_t1 (7728)

Formula C₂₂H₂₅FN₅O₅S

MW 490.53

InChIKey YXBRWTPSYYDWIO-ZFIPWTHQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 5.1609

PSA 158.58

MR 135.585

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.55321

PM7_Total_Energy_ev -6075.9414

PM7_Electronic_Energy_ev -56093.09039

PM7_Dipole_Debye 19.38556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.407

PM7_LUMO_Energy_ev -4.338

PM7_COSMO_Area_square_ang 427.67

PM7_COSMO_Volue_cubic_ang 565.85

PM7_Electron_Affinity_ev 4.338

PM7_Ionization_Energy_ev 11.407

PM7_Energy_Gap_ev 7.069

PM7_Global_Hardness_ev 3.5345

PM7_Global_Softness_ev 0.2829254491441505

PM7_Chemical_Potential_ev -7.8725

PM7_Electronigativity_ev 7.8725

PM7_Back_Donation_Energy_ev -0.883625

PM7_Electrophilicity_ev 8.767330067902108

OPENEYE_Name [5-[2-[5-(4-fluoroanilino)-2,4-dinitro-anilino]ethylsulfanylmethyl]-2-furyl]methyl-dimethyl-ammonium

SMILES c1cc(ccc1Nc2cc(c(cc2N(=O)=O)N(=O)=O)NCCSCc3ccc(o3)C[NH+](C)C)F

Canonical_SMILES C[NH+](Cc1ccc(o1)CSCCNc1cc(Nc2ccc(cc2)F)c(cc1N(=O)=O)N(=O)=O)C

InChI 1/C22H24FN5O5S/c1-26(2)13-17-7-8-18(33-17)14-34-10-9-24-19-11-20(25-16-5-3-15(23)4-6-16)22(28(31)32)12-21(19)27(29)30/h3-8,11-12,24-25H,9-10,13-14H2,1-2H3/p+1/fC22H25FN5O5S/h26H/q+1

InChI_3D 1S/C22H24FN5O5S/c1-26(2)13-17-7-8-18(33-17)14-34-10-9-24-19-11-20(25-16-5-3-15(23)4-6-16)22(28(31)32)12-21(19)27(29)30/h3-8,11-12,24-25H,9-10,13-14H2,1-2H3/p+1

AuxInfo 1/1/N:17,18,3,4,1,2,5,6,21,22,7,8,19,20,14,9,15,16,11,10,13,12,33,24,23,27,26,25,30,31,28,29,32,34/E:(1,2)(3,4)(5,6)(29,30)(31,32)/F:m/E:m/CRV:27.5,28.5/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;;s1d2;d7;s7;d8s10;s8d11;s3d4;d5;d6;;;s15;s16;;s21;s9s10;s11s21;s12;s13;s17s18s19;d25;d25;d26;d26;s15s16;s14;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;/rC:5.2537,-2.3211,0;4.7247,-.6687,0;4.2963,-2.6276,0;3.7674,-.9752,0;;1.0015,0,0;6.5997,.8377,0;8.5084,1.4519,0;5.463,-1.3433,0;7.3419,.1675,0;6.8129,1.82,0;8.2952,.4696,0;7.7684,2.1321,0;3.5483,-1.9562,0;-.3065,.9518,0;1.3133,.9518,0;-2.5175,.6179,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.1193,2.1825,0;4.1678,1.8749,0;7.1297,-.8097,0;6.0707,2.4902,0;9.0344,-.2038,0;7.9806,3.1094,0;-2.2089,1.5691,0;9.9873,.0997,0;8.8208,-1.1807,0;7.2404,3.7817,0;8.933,3.4142,0;.5008,1.5426,0;2.5959,-2.2611,0;3.2163,1.5672,0;5.6243,-2.6568,0;4.8315,-.1803,0;4.1917,-3.1165,0;3.3983,-.6379,0;-.2944,-.4041,0;1.2949,-.4049,0;6.1237,.6846,0;8.9851,1.603,0;-2.0419,.4636,0;-2.9931,.7722,0;-2.6718,.1423,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-3.6356,2.032,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;4.9654,2.6583,0;5.2731,1.7068,0;4.3216,1.3991,0;4.0139,2.3506,0;7.4998,-1.1459,0;6.1754,2.9791,0;-2.0546,2.0446,0;

Duplicates CHEMBL107254_p0_t1;CHEMBL107254_p7_t0;CHEMBL107254_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107254_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107254_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107254_p0_t1.sdf

Formula	C₂₂H₂₅FN₅O₅S
MW	490.53
InChIKey	YXBRWTPSYYDWIO-ZFIPWTHQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	5.1609
PSA	158.58
MR	135.585
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.55321
PM7_Total_Energy_ev	-6075.9414
PM7_Electronic_Energy_ev	-56093.09039
PM7_Dipole_Debye	19.38556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.407
PM7_LUMO_Energy_ev	-4.338
PM7_COSMO_Area_square_ang	427.67
PM7_COSMO_Volue_cubic_ang	565.85
PM7_Electron_Affinity_ev	4.338
PM7_Ionization_Energy_ev	11.407
PM7_Energy_Gap_ev	7.069
PM7_Global_Hardness_ev	3.5345
PM7_Global_Softness_ev	0.2829254491441505
PM7_Chemical_Potential_ev	-7.8725
PM7_Electronigativity_ev	7.8725
PM7_Back_Donation_Energy_ev	-0.883625
PM7_Electrophilicity_ev	8.767330067902108
OPENEYE_Name	[5-[2-[5-(4-fluoroanilino)-2,4-dinitro-anilino]ethylsulfanylmethyl]-2-furyl]methyl-dimethyl-ammonium
SMILES	c1cc(ccc1Nc2cc(c(cc2N(=O)=O)N(=O)=O)NCCSCc3ccc(o3)C[NH+](C)C)F
Canonical_SMILES	C[NH+](Cc1ccc(o1)CSCCNc1cc(Nc2ccc(cc2)F)c(cc1N(=O)=O)N(=O)=O)C
InChI	1/C22H24FN5O5S/c1-26(2)13-17-7-8-18(33-17)14-34-10-9-24-19-11-20(25-16-5-3-15(23)4-6-16)22(28(31)32)12-21(19)27(29)30/h3-8,11-12,24-25H,9-10,13-14H2,1-2H3/p+1/fC22H25FN5O5S/h26H/q+1
InChI_3D	1S/C22H24FN5O5S/c1-26(2)13-17-7-8-18(33-17)14-34-10-9-24-19-11-20(25-16-5-3-15(23)4-6-16)22(28(31)32)12-21(19)27(29)30/h3-8,11-12,24-25H,9-10,13-14H2,1-2H3/p+1
AuxInfo	1/1/N:17,18,3,4,1,2,5,6,21,22,7,8,19,20,14,9,15,16,11,10,13,12,33,24,23,27,26,25,30,31,28,29,32,34/E:(1,2)(3,4)(5,6)(29,30)(31,32)/F:m/E:m/CRV:27.5,28.5/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;;s1d2;d7;s7;d8s10;s8d11;s3d4;d5;d6;;;s15;s16;;s21;s9s10;s11s21;s12;s13;s17s18s19;d25;d25;d26;d26;s15s16;s14;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;/rC:5.2537,-2.3211,0;4.7247,-.6687,0;4.2963,-2.6276,0;3.7674,-.9752,0;;1.0015,0,0;6.5997,.8377,0;8.5084,1.4519,0;5.463,-1.3433,0;7.3419,.1675,0;6.8129,1.82,0;8.2952,.4696,0;7.7684,2.1321,0;3.5483,-1.9562,0;-.3065,.9518,0;1.3133,.9518,0;-2.5175,.6179,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.1193,2.1825,0;4.1678,1.8749,0;7.1297,-.8097,0;6.0707,2.4902,0;9.0344,-.2038,0;7.9806,3.1094,0;-2.2089,1.5691,0;9.9873,.0997,0;8.8208,-1.1807,0;7.2404,3.7817,0;8.933,3.4142,0;.5008,1.5426,0;2.5959,-2.2611,0;3.2163,1.5672,0;5.6243,-2.6568,0;4.8315,-.1803,0;4.1917,-3.1165,0;3.3983,-.6379,0;-.2944,-.4041,0;1.2949,-.4049,0;6.1237,.6846,0;8.9851,1.603,0;-2.0419,.4636,0;-2.9931,.7722,0;-2.6718,.1423,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-3.6356,2.032,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;4.9654,2.6583,0;5.2731,1.7068,0;4.3216,1.3991,0;4.0139,2.3506,0;7.4998,-1.1459,0;6.1754,2.9791,0;-2.0546,2.0446,0;
Duplicates	CHEMBL107254_p0_t1;CHEMBL107254_p7_t0;CHEMBL107254_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107254_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107254_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107254_p0_t1.sdf