CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107254_p0_t0 (7727)

Formula C₂₂H₂₄FN₅O₅S

MW 489.52

InChIKey YXBRWTPSYYDWIO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 6.3608

PSA 165.06

MR 131.166

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.9537

PM7_Total_Energy_ev -6068.86692

PM7_Electronic_Energy_ev -51515.87905

PM7_Dipole_Debye 5.57706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.859

PM7_LUMO_Energy_ev -1.412

PM7_COSMO_Area_square_ang 469.23

PM7_COSMO_Volue_cubic_ang 568.29

PM7_Electron_Affinity_ev 1.412

PM7_Ionization_Energy_ev 8.859

PM7_Energy_Gap_ev 7.447

PM7_Global_Hardness_ev 3.7235

PM7_Global_Softness_ev 0.26856452262656105

PM7_Chemical_Potential_ev -5.1355

PM7_Electronigativity_ev 5.1355

PM7_Back_Donation_Energy_ev -0.930875

PM7_Electrophilicity_ev 3.5414744527997852

OPENEYE_Name ~{N}3-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-~{N}1-(4-fluorophenyl)-4,6-dinitro-benzene-1,3-diamine

SMILES c1cc(ccc1Nc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCSCc3ccc(o3)CN(C)C)F

Canonical_SMILES CN(Cc1ccc(o1)CSCCNc1cc(Nc2ccc(cc2)F)c(cc1[N](=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

InChI_3D 1S/C22H26FN5O5S/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,(H,29,30)(H,31,32)

AuxInfo 1/0/N:17,18,3,4,1,2,5,6,21,22,7,8,19,20,14,9,15,16,11,10,13,12,33,24,23,25,27,26,29,31,28,30,32,34/E:(1,2)(3,4)(5,6)(29,30)(31,32)/CRV:27.5,28.5/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;;s1d2;d7;s7;d8s10;s8d11;s3d4;d5;d6;;;s15;s16;;s21;s9s10;s11s21;s17s18s19;s12;s13;s26;s27;d26;d27;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;/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;-2.9517,.8996,0;-2.4172,2.5471,0;-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;-2.2089,1.5691,0;9.0344,-.2038,0;7.9806,3.1094,0;9.9873,.0997,0;7.2404,3.7817,0;8.8208,-1.1807,0;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;-2.617,.5282,0;-3.2865,1.271,0;-3.3232,.5649,0;-2.9062,2.443,0;-1.9282,2.6513,0;-2.5213,3.0361,0;-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;

Duplicates CHEMBL107254_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107254_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107254_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107254_p0_t0.sdf

Formula	C₂₂H₂₄FN₅O₅S
MW	489.52
InChIKey	YXBRWTPSYYDWIO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	6.3608
PSA	165.06
MR	131.166
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.9537
PM7_Total_Energy_ev	-6068.86692
PM7_Electronic_Energy_ev	-51515.87905
PM7_Dipole_Debye	5.57706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.859
PM7_LUMO_Energy_ev	-1.412
PM7_COSMO_Area_square_ang	469.23
PM7_COSMO_Volue_cubic_ang	568.29
PM7_Electron_Affinity_ev	1.412
PM7_Ionization_Energy_ev	8.859
PM7_Energy_Gap_ev	7.447
PM7_Global_Hardness_ev	3.7235
PM7_Global_Softness_ev	0.26856452262656105
PM7_Chemical_Potential_ev	-5.1355
PM7_Electronigativity_ev	5.1355
PM7_Back_Donation_Energy_ev	-0.930875
PM7_Electrophilicity_ev	3.5414744527997852
OPENEYE_Name	~{N}3-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-~{N}1-(4-fluorophenyl)-4,6-dinitro-benzene-1,3-diamine
SMILES	c1cc(ccc1Nc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCSCc3ccc(o3)CN(C)C)F
Canonical_SMILES	CN(Cc1ccc(o1)CSCCNc1cc(Nc2ccc(cc2)F)c(cc1[N](=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
InChI_3D	1S/C22H26FN5O5S/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,(H,29,30)(H,31,32)
AuxInfo	1/0/N:17,18,3,4,1,2,5,6,21,22,7,8,19,20,14,9,15,16,11,10,13,12,33,24,23,25,27,26,29,31,28,30,32,34/E:(1,2)(3,4)(5,6)(29,30)(31,32)/CRV:27.5,28.5/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;;s1d2;d7;s7;d8s10;s8d11;s3d4;d5;d6;;;s15;s16;;s21;s9s10;s11s21;s17s18s19;s12;s13;s26;s27;d26;d27;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;/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;-2.9517,.8996,0;-2.4172,2.5471,0;-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;-2.2089,1.5691,0;9.0344,-.2038,0;7.9806,3.1094,0;9.9873,.0997,0;7.2404,3.7817,0;8.8208,-1.1807,0;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;-2.617,.5282,0;-3.2865,1.271,0;-3.3232,.5649,0;-2.9062,2.443,0;-1.9282,2.6513,0;-2.5213,3.0361,0;-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;
Duplicates	CHEMBL107254_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107254_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107254_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107254_p0_t0.sdf