CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196558_t0 (2539360)

Formula C₂₁H₂₁FN₄O₆S

MW 476.48

InChIKey WUKPDRMBOVCZCO-ZGZFQTMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 4.6928

PSA 161.46

MR 117.122

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.27632

PM7_Total_Energy_ev -6017.51401

PM7_Electronic_Energy_ev -50426.24113

PM7_Dipole_Debye 9.11749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -0.943

PM7_COSMO_Area_square_ang 424.81

PM7_COSMO_Volue_cubic_ang 534.46

PM7_Electron_Affinity_ev 0.943

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 7.957

PM7_Global_Hardness_ev 3.9785

PM7_Global_Softness_ev 0.25135101168782203

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -0.994625

PM7_Electrophilicity_ev 3.044006817896192

OPENEYE_Name 2-[[2-[1-(3-fluorophenyl)-2-methyl-5-(4-sulfamoylphenyl)pyrrol-3-yl]acetyl]amino]ethyl nitrate

SMILES c1cc(cc(c1)F)n2c(cc(c2C)CC(=O)NCCO[N+](=O)[O-])c3ccc(cc3)S(=O)(=O)N

Canonical_SMILES O=C(Cc1cc(n(c1C)c1cccc(c1)F)c1ccc(cc1)S(=O)(=O)N)NCCO[N](=O)O

InChI 1/C21H21FN4O6S/c1-14-16(12-21(27)24-9-10-32-26(28)29)11-20(25(14)18-4-2-3-17(22)13-18)15-5-7-19(8-6-15)33(23,30)31/h2-8,11,13H,9-10,12H2,1H3,(H,24,27)(H2,23,30,31)/f/h24H,23H2

InChI_3D 1S/C21H22FN4O6S/c1-14-16(12-21(27)24-9-10-32-26(28)29)11-20(25(14)18-4-2-3-17(22)13-18)15-5-7-19(8-6-15)33(23,30)31/h2-8,11,13H,9-10,12H2,1H3,(H,24,27)(H,28,29)(H2,23,30,31)

AuxInfo 1/1/N:18,1,5,4,2,3,6,7,20,21,8,19,9,16,10,11,13,12,14,15,17,32,23,24,22,25,27,26,28,29,30,31,33/E:(5,6)(7,8)(28,29)(30,31)/F:m/E:m/CRV:26.5,33.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;s2d3;s8;s4d9;d5s9;s6d7;d8s10;d11;;s16;s11s17;;s20;s12s15s16;;s17s20;;s25;d17;d25;;;s21s25;s13;s14s23d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;/rC:-.3727,4.0426,0;-2.712,.8203,0;-2.1766,2.4706,0;-.3668,3.0425,0;.4963,4.5478,0;-3.6681,1.1305,0;-3.1327,2.7808,0;;1.3683,3.0478,0;-1.9711,1.4919,0;1.0015,0,0;.4993,2.5426,0;1.3712,4.0529,0;-3.8833,2.1124,0;-.3065,.9518,0;1.3133,.9518,0;2.1751,-1.6195,0;2.2648,1.2595,0;1.5883,-.8097,0;3.7566,-2.3258,0;4.3434,-3.1356,0;.5008,1.5426,0;-5.7857,2.7296,0;3.1698,-1.5161,0;5.9248,-3.842,0;6.5116,-4.6517,0;1.7673,-2.5325,0;6.3327,-2.9289,0;-5.1431,1.4698,0;-4.5259,3.3722,0;4.9302,-3.9453,0;2.2358,4.5555,0;-4.8345,2.421,0;-.8068,4.2906,0;-2.6072,.3314,0;-1.8046,2.8048,0;-.7991,2.7913,0;.4934,5.0477,0;-4.0386,.7947,0;-3.2354,3.2702,0;-.2944,-.4041,0;1.8013,2.7978,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;1.9932,-.5163,0;1.1834,-1.1031,0;3.3517,-2.6193,0;4.1614,-2.0324,0;4.7482,-2.8422,0;3.9385,-3.429,0;-6.1571,2.3949,0;-5.8899,3.2186,0;3.3737,-1.0596,0;

Duplicates CHEMBL5196558_t0;CHEMBL5196558_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196558_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196558_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196558_t0.sdf

Formula	C₂₁H₂₁FN₄O₆S
MW	476.48
InChIKey	WUKPDRMBOVCZCO-ZGZFQTMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	4.6928
PSA	161.46
MR	117.122
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.27632
PM7_Total_Energy_ev	-6017.51401
PM7_Electronic_Energy_ev	-50426.24113
PM7_Dipole_Debye	9.11749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-0.943
PM7_COSMO_Area_square_ang	424.81
PM7_COSMO_Volue_cubic_ang	534.46
PM7_Electron_Affinity_ev	0.943
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	7.957
PM7_Global_Hardness_ev	3.9785
PM7_Global_Softness_ev	0.25135101168782203
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-0.994625
PM7_Electrophilicity_ev	3.044006817896192
OPENEYE_Name	2-[[2-[1-(3-fluorophenyl)-2-methyl-5-(4-sulfamoylphenyl)pyrrol-3-yl]acetyl]amino]ethyl nitrate
SMILES	c1cc(cc(c1)F)n2c(cc(c2C)CC(=O)NCCO[N+](=O)[O-])c3ccc(cc3)S(=O)(=O)N
Canonical_SMILES	O=C(Cc1cc(n(c1C)c1cccc(c1)F)c1ccc(cc1)S(=O)(=O)N)NCCO[N](=O)O
InChI	1/C21H21FN4O6S/c1-14-16(12-21(27)24-9-10-32-26(28)29)11-20(25(14)18-4-2-3-17(22)13-18)15-5-7-19(8-6-15)33(23,30)31/h2-8,11,13H,9-10,12H2,1H3,(H,24,27)(H2,23,30,31)/f/h24H,23H2
InChI_3D	1S/C21H22FN4O6S/c1-14-16(12-21(27)24-9-10-32-26(28)29)11-20(25(14)18-4-2-3-17(22)13-18)15-5-7-19(8-6-15)33(23,30)31/h2-8,11,13H,9-10,12H2,1H3,(H,24,27)(H,28,29)(H2,23,30,31)
AuxInfo	1/1/N:18,1,5,4,2,3,6,7,20,21,8,19,9,16,10,11,13,12,14,15,17,32,23,24,22,25,27,26,28,29,30,31,33/E:(5,6)(7,8)(28,29)(30,31)/F:m/E:m/CRV:26.5,33.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;s2d3;s8;s4d9;d5s9;s6d7;d8s10;d11;;s16;s11s17;;s20;s12s15s16;;s17s20;;s25;d17;d25;;;s21s25;s13;s14s23d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;/rC:-.3727,4.0426,0;-2.712,.8203,0;-2.1766,2.4706,0;-.3668,3.0425,0;.4963,4.5478,0;-3.6681,1.1305,0;-3.1327,2.7808,0;;1.3683,3.0478,0;-1.9711,1.4919,0;1.0015,0,0;.4993,2.5426,0;1.3712,4.0529,0;-3.8833,2.1124,0;-.3065,.9518,0;1.3133,.9518,0;2.1751,-1.6195,0;2.2648,1.2595,0;1.5883,-.8097,0;3.7566,-2.3258,0;4.3434,-3.1356,0;.5008,1.5426,0;-5.7857,2.7296,0;3.1698,-1.5161,0;5.9248,-3.842,0;6.5116,-4.6517,0;1.7673,-2.5325,0;6.3327,-2.9289,0;-5.1431,1.4698,0;-4.5259,3.3722,0;4.9302,-3.9453,0;2.2358,4.5555,0;-4.8345,2.421,0;-.8068,4.2906,0;-2.6072,.3314,0;-1.8046,2.8048,0;-.7991,2.7913,0;.4934,5.0477,0;-4.0386,.7947,0;-3.2354,3.2702,0;-.2944,-.4041,0;1.8013,2.7978,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;1.9932,-.5163,0;1.1834,-1.1031,0;3.3517,-2.6193,0;4.1614,-2.0324,0;4.7482,-2.8422,0;3.9385,-3.429,0;-6.1571,2.3949,0;-5.8899,3.2186,0;3.3737,-1.0596,0;
Duplicates	CHEMBL5196558_t0;CHEMBL5196558_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196558_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196558_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196558_t0.sdf