CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189186_p7 (2531240)

Formula C₂₁H₂₇N₄O₃S

MW 415.53

InChIKey FHULMXPFERJCQP-VBHQVKIKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 3.2054

PSA 87.99

MR 122.714

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.346

PM7_Total_Energy_ev -4745.22488

PM7_Electronic_Energy_ev -42044.09397

PM7_Dipole_Debye 11.58239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.894

PM7_LUMO_Energy_ev -3.2

PM7_COSMO_Area_square_ang 402.02

PM7_COSMO_Volue_cubic_ang 487.88

PM7_Electron_Affinity_ev 3.2

PM7_Ionization_Energy_ev 11.894

PM7_Energy_Gap_ev 8.694

PM7_Global_Hardness_ev 4.347

PM7_Global_Softness_ev 0.23004370830457788

PM7_Chemical_Potential_ev -7.547

PM7_Electronigativity_ev 7.547

PM7_Back_Donation_Energy_ev -1.08675

PM7_Electrophilicity_ev 6.551323786519439

OPENEYE_Name 3-[3-[4-(p-tolylsulfonyl)piperazin-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)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)N1CC[NH+](CC1)CCCn1c(=O)[nH]c2c1cccc2

InChI 1/C21H26N4O3S/c1-17-7-9-18(10-8-17)29(27,28)24-15-13-23(14-16-24)11-4-12-25-20-6-3-2-5-19(20)22-21(25)26/h2-3,5-10H,4,11-16H2,1H3,(H,22,26)/p+1/fC21H27N4O3S/h22-23H/q+1

InChI_3D 1S/C21H26N4O3S/c1-17-7-9-18(10-8-17)29(27,28)24-15-13-23(14-16-24)11-4-12-25-20-6-3-2-5-19(20)22-21(25)26/h2-3,5-10H,4,11-16H2,1H3,(H,22,26)/p+1

AuxInfo 1/1/N:18,1,2,19,5,6,3,4,7,8,21,20,14,15,16,17,9,12,10,11,13,22,24,25,23,26,27,28,29/E:(7,8)(9,10)(13,14)(15,16)(27,28)/F:m/E:m/CRV:29.6/rA:56nCCCCCCCCCCCCCCCCCCCCCNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;;s14;s15;s9;;s19;s19;s10s13;s11s13s20;s14s15s21;s16s17;d13;;;s12s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;/rC:;0,-1.0058,0;1.2786,-10.6263,0;2.886,-11.2794,0;.868,.5079,0;.868,-1.5037,0;1.657,-9.695,0;3.2644,-10.3481,0;1.895,-11.4137,0;1.736,0,0;1.736,-1.0071,0;2.6518,-9.5512,0;3.2858,-.5036,0;3.1668,-5.9796,0;4.774,-6.6327,0;2.7884,-6.9108,0;4.3956,-7.5638,0;1.5186,-12.3402,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;2.6938,.311,0;2.6938,-1.3184,0;4.1614,-5.836,0;3.4047,-7.6983,0;4.2858,-.5035,0;2.1018,-8.2483,0;3.9547,-9.0012,0;3.0283,-8.6248,0;-.4337,.2487,0;-.4327,-1.2564,0;.7835,-10.6956,0;3.1925,-11.6744,0;.868,1.0079,0;.8677,-2.0037,0;1.3488,-9.3013,0;3.7599,-10.281,0;2.6777,-5.8757,0;3.1833,-5.4799,0;5.1107,-6.2631,0;5.197,-6.8993,0;2.4538,-7.2823,0;2.3647,-6.6454,0;4.8844,-7.6692,0;4.3763,-8.0635,0;1.9818,-12.5284,0;1.0554,-12.152,0;1.3304,-12.8034,0;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 CHEMBL5189186_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189186_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189186_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189186_p7.sdf

Formula	C₂₁H₂₇N₄O₃S
MW	415.53
InChIKey	FHULMXPFERJCQP-VBHQVKIKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	3.2054
PSA	87.99
MR	122.714
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.346
PM7_Total_Energy_ev	-4745.22488
PM7_Electronic_Energy_ev	-42044.09397
PM7_Dipole_Debye	11.58239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.894
PM7_LUMO_Energy_ev	-3.2
PM7_COSMO_Area_square_ang	402.02
PM7_COSMO_Volue_cubic_ang	487.88
PM7_Electron_Affinity_ev	3.2
PM7_Ionization_Energy_ev	11.894
PM7_Energy_Gap_ev	8.694
PM7_Global_Hardness_ev	4.347
PM7_Global_Softness_ev	0.23004370830457788
PM7_Chemical_Potential_ev	-7.547
PM7_Electronigativity_ev	7.547
PM7_Back_Donation_Energy_ev	-1.08675
PM7_Electrophilicity_ev	6.551323786519439
OPENEYE_Name	3-[3-[4-(p-tolylsulfonyl)piperazin-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)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)N1CC[NH+](CC1)CCCn1c(=O)[nH]c2c1cccc2
InChI	1/C21H26N4O3S/c1-17-7-9-18(10-8-17)29(27,28)24-15-13-23(14-16-24)11-4-12-25-20-6-3-2-5-19(20)22-21(25)26/h2-3,5-10H,4,11-16H2,1H3,(H,22,26)/p+1/fC21H27N4O3S/h22-23H/q+1
InChI_3D	1S/C21H26N4O3S/c1-17-7-9-18(10-8-17)29(27,28)24-15-13-23(14-16-24)11-4-12-25-20-6-3-2-5-19(20)22-21(25)26/h2-3,5-10H,4,11-16H2,1H3,(H,22,26)/p+1
AuxInfo	1/1/N:18,1,2,19,5,6,3,4,7,8,21,20,14,15,16,17,9,12,10,11,13,22,24,25,23,26,27,28,29/E:(7,8)(9,10)(13,14)(15,16)(27,28)/F:m/E:m/CRV:29.6/rA:56nCCCCCCCCCCCCCCCCCCCCCNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;;s14;s15;s9;;s19;s19;s10s13;s11s13s20;s14s15s21;s16s17;d13;;;s12s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;/rC:;0,-1.0058,0;1.2786,-10.6263,0;2.886,-11.2794,0;.868,.5079,0;.868,-1.5037,0;1.657,-9.695,0;3.2644,-10.3481,0;1.895,-11.4137,0;1.736,0,0;1.736,-1.0071,0;2.6518,-9.5512,0;3.2858,-.5036,0;3.1668,-5.9796,0;4.774,-6.6327,0;2.7884,-6.9108,0;4.3956,-7.5638,0;1.5186,-12.3402,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;2.6938,.311,0;2.6938,-1.3184,0;4.1614,-5.836,0;3.4047,-7.6983,0;4.2858,-.5035,0;2.1018,-8.2483,0;3.9547,-9.0012,0;3.0283,-8.6248,0;-.4337,.2487,0;-.4327,-1.2564,0;.7835,-10.6956,0;3.1925,-11.6744,0;.868,1.0079,0;.8677,-2.0037,0;1.3488,-9.3013,0;3.7599,-10.281,0;2.6777,-5.8757,0;3.1833,-5.4799,0;5.1107,-6.2631,0;5.197,-6.8993,0;2.4538,-7.2823,0;2.3647,-6.6454,0;4.8844,-7.6692,0;4.3763,-8.0635,0;1.9818,-12.5284,0;1.0554,-12.152,0;1.3304,-12.8034,0;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	CHEMBL5189186_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189186_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189186_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189186_p7.sdf