CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193421_p0_t1 (2535917)

Formula C₂₀H₂₄N₅O₅S

MW 446.5

InChIKey YWKACMSTPBMOET-NNLPKZGXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 3.3284

PSA 133.81

MR 126.57

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.11839

PM7_Total_Energy_ev -5354.78078

PM7_Electronic_Energy_ev -44290.79279

PM7_Dipole_Debye 9.06724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.346

PM7_LUMO_Energy_ev -4.153

PM7_COSMO_Area_square_ang 429.75

PM7_COSMO_Volue_cubic_ang 499.99

PM7_Electron_Affinity_ev 4.153

PM7_Ionization_Energy_ev 11.346

PM7_Energy_Gap_ev 7.193

PM7_Global_Hardness_ev 3.5965

PM7_Global_Softness_ev 0.27804810232170163

PM7_Chemical_Potential_ev -7.7495

PM7_Electronigativity_ev 7.7495

PM7_Back_Donation_Energy_ev -0.899125

PM7_Electrophilicity_ev 8.349054671208119

OPENEYE_Name 3-[3-[4-(4-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propyl]-1~{H}-benzimidazol-2-one

SMILES c1ccc2c(c1)[nH]c(=O)n2CCC[NH+]3CCN(CC3)S(=O)(=O)c4ccc(cc4)N(=O)=O

Canonical_SMILES O=N(=O)c1ccc(cc1)S(=O)(=O)N1CC[NH+](CC1)CCCn1c(=O)[nH]c2c1cccc2

InChI 1/C20H23N5O5S/c26-20-21-18-4-1-2-5-19(18)24(20)11-3-10-22-12-14-23(15-13-22)31(29,30)17-8-6-16(7-9-17)25(27)28/h1-2,4-9H,3,10-15H2,(H,21,26)/p+1/fC20H24N5O5S/h21-22H/q+1

InChI_3D 1S/C20H23N5O5S/c26-20-21-18-4-1-2-5-19(18)24(20)11-3-10-22-12-14-23(15-13-22)31(29,30)17-8-6-16(7-9-17)25(27)28/h1-2,4-9H,3,10-15H2,(H,21,26)/p+1

AuxInfo 1/1/N:1,2,18,3,4,5,6,7,8,20,19,16,17,14,15,11,12,9,10,13,21,25,23,22,24,26,27,28,29,30,31/E:(6,7)(8,9)(12,13)(14,15)(27,28)(29,30)/F:m/E:m/CRV:25.5,31.6/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;;s14;s15;;s18;s18;s9s13;s10s13s19;s14s15;s11;s16s17s20;d13;d24;d24;;;s12s23d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.2786,-10.6263,0;2.886,-11.2794,0;1.657,-9.695,0;3.2644,-10.3481,0;1.736,0,0;1.736,-1.0071,0;1.895,-11.4137,0;2.6518,-9.5512,0;3.2858,-.5036,0;2.7884,-6.9108,0;4.3956,-7.5638,0;3.1668,-5.9796,0;4.774,-6.6327,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;2.6938,.311,0;2.6938,-1.3184,0;3.4047,-7.6983,0;1.5186,-12.3402,0;4.1614,-5.836,0;4.2858,-.5035,0;2.1327,-13.1294,0;.5281,-12.4774,0;2.1018,-8.2483,0;3.9547,-9.0012,0;3.0283,-8.6248,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;.7835,-10.6956,0;3.1925,-11.6744,0;1.3488,-9.3013,0;3.7599,-10.281,0;2.4538,-7.2823,0;2.3647,-6.6454,0;4.8844,-7.6692,0;4.3763,-8.0635,0;2.6777,-5.8757,0;3.1833,-5.4799,0;5.1107,-6.2631,0;5.197,-6.8993,0;3.7873,-3.0661,0;2.8362,-3.375,0;2.5272,-2.424,0;3.4783,-2.115,0;4.0962,-4.0171,0;3.1452,-4.3261,0;2.8483,.7865,0;4.6038,-5.603,0;

Duplicates CHEMBL5193421_p0_t1;CHEMBL5193421_p7_t0;CHEMBL5193421_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193421_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193421_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193421_p0_t1.sdf

Formula	C₂₀H₂₄N₅O₅S
MW	446.5
InChIKey	YWKACMSTPBMOET-NNLPKZGXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	3.3284
PSA	133.81
MR	126.57
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.11839
PM7_Total_Energy_ev	-5354.78078
PM7_Electronic_Energy_ev	-44290.79279
PM7_Dipole_Debye	9.06724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.346
PM7_LUMO_Energy_ev	-4.153
PM7_COSMO_Area_square_ang	429.75
PM7_COSMO_Volue_cubic_ang	499.99
PM7_Electron_Affinity_ev	4.153
PM7_Ionization_Energy_ev	11.346
PM7_Energy_Gap_ev	7.193
PM7_Global_Hardness_ev	3.5965
PM7_Global_Softness_ev	0.27804810232170163
PM7_Chemical_Potential_ev	-7.7495
PM7_Electronigativity_ev	7.7495
PM7_Back_Donation_Energy_ev	-0.899125
PM7_Electrophilicity_ev	8.349054671208119
OPENEYE_Name	3-[3-[4-(4-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propyl]-1~{H}-benzimidazol-2-one
SMILES	c1ccc2c(c1)[nH]c(=O)n2CCC[NH+]3CCN(CC3)S(=O)(=O)c4ccc(cc4)N(=O)=O
Canonical_SMILES	O=N(=O)c1ccc(cc1)S(=O)(=O)N1CC[NH+](CC1)CCCn1c(=O)[nH]c2c1cccc2
InChI	1/C20H23N5O5S/c26-20-21-18-4-1-2-5-19(18)24(20)11-3-10-22-12-14-23(15-13-22)31(29,30)17-8-6-16(7-9-17)25(27)28/h1-2,4-9H,3,10-15H2,(H,21,26)/p+1/fC20H24N5O5S/h21-22H/q+1
InChI_3D	1S/C20H23N5O5S/c26-20-21-18-4-1-2-5-19(18)24(20)11-3-10-22-12-14-23(15-13-22)31(29,30)17-8-6-16(7-9-17)25(27)28/h1-2,4-9H,3,10-15H2,(H,21,26)/p+1
AuxInfo	1/1/N:1,2,18,3,4,5,6,7,8,20,19,16,17,14,15,11,12,9,10,13,21,25,23,22,24,26,27,28,29,30,31/E:(6,7)(8,9)(12,13)(14,15)(27,28)(29,30)/F:m/E:m/CRV:25.5,31.6/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;;s14;s15;;s18;s18;s9s13;s10s13s19;s14s15;s11;s16s17s20;d13;d24;d24;;;s12s23d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.2786,-10.6263,0;2.886,-11.2794,0;1.657,-9.695,0;3.2644,-10.3481,0;1.736,0,0;1.736,-1.0071,0;1.895,-11.4137,0;2.6518,-9.5512,0;3.2858,-.5036,0;2.7884,-6.9108,0;4.3956,-7.5638,0;3.1668,-5.9796,0;4.774,-6.6327,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;2.6938,.311,0;2.6938,-1.3184,0;3.4047,-7.6983,0;1.5186,-12.3402,0;4.1614,-5.836,0;4.2858,-.5035,0;2.1327,-13.1294,0;.5281,-12.4774,0;2.1018,-8.2483,0;3.9547,-9.0012,0;3.0283,-8.6248,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;.7835,-10.6956,0;3.1925,-11.6744,0;1.3488,-9.3013,0;3.7599,-10.281,0;2.4538,-7.2823,0;2.3647,-6.6454,0;4.8844,-7.6692,0;4.3763,-8.0635,0;2.6777,-5.8757,0;3.1833,-5.4799,0;5.1107,-6.2631,0;5.197,-6.8993,0;3.7873,-3.0661,0;2.8362,-3.375,0;2.5272,-2.424,0;3.4783,-2.115,0;4.0962,-4.0171,0;3.1452,-4.3261,0;2.8483,.7865,0;4.6038,-5.603,0;
Duplicates	CHEMBL5193421_p0_t1;CHEMBL5193421_p7_t0;CHEMBL5193421_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193421_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193421_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193421_p0_t1.sdf