CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193421_p0_t0 (2535916)

Formula C₂₀H₂₃N₅O₅S

MW 445.49

InChIKey YWKACMSTPBMOET-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 3.0056

PSA 136.45

MR 124.027

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.85542

PM7_Total_Energy_ev -5347.60618

PM7_Electronic_Energy_ev -45340.60924

PM7_Dipole_Debye 7.91747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -1.723

PM7_COSMO_Area_square_ang 418.14

PM7_COSMO_Volue_cubic_ang 500.15

PM7_Electron_Affinity_ev 1.723

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 7.065

PM7_Global_Hardness_ev 3.5325

PM7_Global_Softness_ev 0.28308563340410475

PM7_Chemical_Potential_ev -5.2555

PM7_Electronigativity_ev 5.2555

PM7_Back_Donation_Energy_ev -0.883125

PM7_Electrophilicity_ev 3.909452264685067

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

SMILES c1ccc2c(c1)[nH]c(=O)n2CCCN3CCN(CC3)S(=O)(=O)c4ccc(cc4)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)S(=O)(=O)N1CCN(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)/f/h21H

InChI_3D 1S/C20H24N5O5S/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)(H,27,28)

AuxInfo 1/1/N:1,2,18,3,4,5,6,7,8,20,19,14,15,16,17,11,12,9,10,13,21,23,24,22,25,27,26,28,29,30,31/E:(6,7)(8,9)(12,13)(14,15)(27,28)(29,30)/F:m/E:m/CRV:25.5,31.6/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;;s14;s15;;s18;s18;s9s13;s10s13s19;s14s15s20;s16s17;s11;s25;d13;d25;;;s12s24d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.8111,-10.6436,0;6.4612,-10.1075,0;4.5005,-9.6876,0;6.1506,-9.1515,0;1.736,0,0;1.736,-1.0071,0;5.7899,-10.8487,0;5.1687,-8.9367,0;3.2858,-.5036,0;4.9084,-5.3279,0;3.2585,-5.8639,0;5.2189,-6.2839,0;3.569,-6.8199,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;2.6938,.311,0;2.6938,-1.3184,0;3.9297,-5.1227,0;4.5508,-7.0345,0;6.0988,-11.7998,0;7.077,-12.0077,0;4.2858,-.5035,0;5.4297,-12.5429,0;3.9087,-8.2946,0;5.8108,-7.6766,0;4.8597,-7.9856,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.4771,-11.0156,0;6.9501,-10.2122,0;4.0112,-9.585,0;6.4863,-8.7809,0;4.9249,-4.8282,0;5.4035,-5.2579,0;2.8168,-6.0982,0;2.9514,-5.4694,0;5.66,-6.0483,0;5.5283,-6.6767,0;3.5496,-7.3195,0;3.0737,-6.8885,0;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;

Duplicates CHEMBL5193421_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193421_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193421_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193421_p0_t0.sdf

Formula	C₂₀H₂₃N₅O₅S
MW	445.49
InChIKey	YWKACMSTPBMOET-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	3.0056
PSA	136.45
MR	124.027
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.85542
PM7_Total_Energy_ev	-5347.60618
PM7_Electronic_Energy_ev	-45340.60924
PM7_Dipole_Debye	7.91747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-1.723
PM7_COSMO_Area_square_ang	418.14
PM7_COSMO_Volue_cubic_ang	500.15
PM7_Electron_Affinity_ev	1.723
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	7.065
PM7_Global_Hardness_ev	3.5325
PM7_Global_Softness_ev	0.28308563340410475
PM7_Chemical_Potential_ev	-5.2555
PM7_Electronigativity_ev	5.2555
PM7_Back_Donation_Energy_ev	-0.883125
PM7_Electrophilicity_ev	3.909452264685067
OPENEYE_Name	3-[3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]propyl]-1~{H}-benzimidazol-2-one
SMILES	c1ccc2c(c1)[nH]c(=O)n2CCCN3CCN(CC3)S(=O)(=O)c4ccc(cc4)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)S(=O)(=O)N1CCN(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)/f/h21H
InChI_3D	1S/C20H24N5O5S/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)(H,27,28)
AuxInfo	1/1/N:1,2,18,3,4,5,6,7,8,20,19,14,15,16,17,11,12,9,10,13,21,23,24,22,25,27,26,28,29,30,31/E:(6,7)(8,9)(12,13)(14,15)(27,28)(29,30)/F:m/E:m/CRV:25.5,31.6/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;;s14;s15;;s18;s18;s9s13;s10s13s19;s14s15s20;s16s17;s11;s25;d13;d25;;;s12s24d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.8111,-10.6436,0;6.4612,-10.1075,0;4.5005,-9.6876,0;6.1506,-9.1515,0;1.736,0,0;1.736,-1.0071,0;5.7899,-10.8487,0;5.1687,-8.9367,0;3.2858,-.5036,0;4.9084,-5.3279,0;3.2585,-5.8639,0;5.2189,-6.2839,0;3.569,-6.8199,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;2.6938,.311,0;2.6938,-1.3184,0;3.9297,-5.1227,0;4.5508,-7.0345,0;6.0988,-11.7998,0;7.077,-12.0077,0;4.2858,-.5035,0;5.4297,-12.5429,0;3.9087,-8.2946,0;5.8108,-7.6766,0;4.8597,-7.9856,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.4771,-11.0156,0;6.9501,-10.2122,0;4.0112,-9.585,0;6.4863,-8.7809,0;4.9249,-4.8282,0;5.4035,-5.2579,0;2.8168,-6.0982,0;2.9514,-5.4694,0;5.66,-6.0483,0;5.5283,-6.6767,0;3.5496,-7.3195,0;3.0737,-6.8885,0;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;
Duplicates	CHEMBL5193421_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193421_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193421_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193421_p0_t0.sdf