CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100452_p7 (470)

Formula C₂₂H₃₁N₃O₃S

MW 417.57

InChIKey JIAJVMIFZOMEGE-GGQOLFEHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 4.8426

PSA 83.66

MR 125.286

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 257.17254

PM7_Total_Energy_ev -4726.75127

PM7_Electronic_Energy_ev -44636.88699

PM7_Dipole_Debye 18.72874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.948

PM7_LUMO_Energy_ev -6.894

PM7_COSMO_Area_square_ang 397.65

PM7_COSMO_Volue_cubic_ang 516.96

PM7_Electron_Affinity_ev 6.894

PM7_Ionization_Energy_ev 14.948

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -10.921

PM7_Electronigativity_ev 10.921

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 14.808572262229948

OPENEYE_Name ~{N}-[4-hydroxy-3,5-bis(pyrrolidin-1-ium-1-ylmethyl)phenyl]benzenesulfonamide

SMILES c1ccc(cc1)S(=O)(=O)Nc2cc(c(c(c2)C[NH+]3CCCC3)O)C[NH+]4CCCC4

Canonical_SMILES Oc1c(C[NH+]2CCCC2)cc(cc1C[NH+]1CCCC1)NS(=O)(=O)c1ccccc1

InChI 1/C22H29N3O3S/c26-22-18(16-24-10-4-5-11-24)14-20(15-19(22)17-25-12-6-7-13-25)23-29(27,28)21-8-2-1-3-9-21/h1-3,8-9,14-15,23,26H,4-7,10-13,16-17H2/p+2/fC22H31N3O3S/h24-25H/q+2

InChI_3D 1S/C22H29N3O3S/c26-22-18(16-24-10-4-5-11-24)14-20(15-19(22)17-25-12-6-7-13-25)23-29(27,28)21-8-2-1-3-9-21/h1-3,8-9,14-15,23,26H,4-7,10-13,16-17H2/p+2

AuxInfo 1/1/N:1,2,3,13,14,15,16,4,5,17,18,19,20,6,7,21,22,8,9,10,12,11,25,23,24,28,26,27,29/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(24,25)(27,28)/F:m/E:m/CRV:29.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCN+N+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;s8d9;d4s5;;s13;;s15;s13;s14;s15;s16;s8;s9;s17s18s21;s19s20s22;s10;;;s11;s12s25d26d27;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s28;s23;s24;/rC:-3.8422,9.9261,0;-2.8644,10.1361,0;-4.1547,8.9762,0;-2.1924,9.3885,0;-3.4827,8.2286,0;-1.0324,4.538,0;-2.682,5.0754,0;-1.3437,3.5823,0;-2.9934,4.1197,0;-1.7031,5.2798,0;-2.3258,3.3682,0;-2.4981,8.431,0;;1.0015,0,0;-6.7638,4.7694,0;-7.2697,3.905,0;-.3065,.9518,0;1.3133,.9518,0;-5.7875,4.5531,0;-6.6057,3.1552,0;-.673,2.8406,0;-3.9723,3.9154,0;.5008,1.5426,0;-5.6854,3.558,0;-1.161,6.9437,0;-1.0859,8.3559,0;-2.5732,7.0188,0;-2.6356,2.4174,0;-1.8296,7.6874,0;-4.1764,10.2979,0;-2.7102,10.6117,0;-4.644,8.8733,0;-1.7035,9.4936,0;-3.6389,7.7537,0;-.5434,4.6423,0;-3.0158,5.4478,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-7.2192,4.9758,0;-6.6057,5.2437,0;-7.607,3.536,0;-7.6722,4.2016,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.7321,5.0501,0;-5.2876,4.5509,0;-6.3587,2.7204,0;-7.0125,2.8644,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.8702,3.426,0;-4.0744,4.4049,0;-.6719,7.0473,0;-2.3013,2.0456,0;.835,1.9145,0;-5.5333,3.0817,0;

Duplicates CHEMBL100452_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100452_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100452_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100452_p7.sdf

Formula	C₂₂H₃₁N₃O₃S
MW	417.57
InChIKey	JIAJVMIFZOMEGE-GGQOLFEHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	4.8426
PSA	83.66
MR	125.286
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	257.17254
PM7_Total_Energy_ev	-4726.75127
PM7_Electronic_Energy_ev	-44636.88699
PM7_Dipole_Debye	18.72874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.948
PM7_LUMO_Energy_ev	-6.894
PM7_COSMO_Area_square_ang	397.65
PM7_COSMO_Volue_cubic_ang	516.96
PM7_Electron_Affinity_ev	6.894
PM7_Ionization_Energy_ev	14.948
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-10.921
PM7_Electronigativity_ev	10.921
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	14.808572262229948
OPENEYE_Name	~{N}-[4-hydroxy-3,5-bis(pyrrolidin-1-ium-1-ylmethyl)phenyl]benzenesulfonamide
SMILES	c1ccc(cc1)S(=O)(=O)Nc2cc(c(c(c2)C[NH+]3CCCC3)O)C[NH+]4CCCC4
Canonical_SMILES	Oc1c(C[NH+]2CCCC2)cc(cc1C[NH+]1CCCC1)NS(=O)(=O)c1ccccc1
InChI	1/C22H29N3O3S/c26-22-18(16-24-10-4-5-11-24)14-20(15-19(22)17-25-12-6-7-13-25)23-29(27,28)21-8-2-1-3-9-21/h1-3,8-9,14-15,23,26H,4-7,10-13,16-17H2/p+2/fC22H31N3O3S/h24-25H/q+2
InChI_3D	1S/C22H29N3O3S/c26-22-18(16-24-10-4-5-11-24)14-20(15-19(22)17-25-12-6-7-13-25)23-29(27,28)21-8-2-1-3-9-21/h1-3,8-9,14-15,23,26H,4-7,10-13,16-17H2/p+2
AuxInfo	1/1/N:1,2,3,13,14,15,16,4,5,17,18,19,20,6,7,21,22,8,9,10,12,11,25,23,24,28,26,27,29/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(24,25)(27,28)/F:m/E:m/CRV:29.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCN+N+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;s8d9;d4s5;;s13;;s15;s13;s14;s15;s16;s8;s9;s17s18s21;s19s20s22;s10;;;s11;s12s25d26d27;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s28;s23;s24;/rC:-3.8422,9.9261,0;-2.8644,10.1361,0;-4.1547,8.9762,0;-2.1924,9.3885,0;-3.4827,8.2286,0;-1.0324,4.538,0;-2.682,5.0754,0;-1.3437,3.5823,0;-2.9934,4.1197,0;-1.7031,5.2798,0;-2.3258,3.3682,0;-2.4981,8.431,0;;1.0015,0,0;-6.7638,4.7694,0;-7.2697,3.905,0;-.3065,.9518,0;1.3133,.9518,0;-5.7875,4.5531,0;-6.6057,3.1552,0;-.673,2.8406,0;-3.9723,3.9154,0;.5008,1.5426,0;-5.6854,3.558,0;-1.161,6.9437,0;-1.0859,8.3559,0;-2.5732,7.0188,0;-2.6356,2.4174,0;-1.8296,7.6874,0;-4.1764,10.2979,0;-2.7102,10.6117,0;-4.644,8.8733,0;-1.7035,9.4936,0;-3.6389,7.7537,0;-.5434,4.6423,0;-3.0158,5.4478,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-7.2192,4.9758,0;-6.6057,5.2437,0;-7.607,3.536,0;-7.6722,4.2016,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.7321,5.0501,0;-5.2876,4.5509,0;-6.3587,2.7204,0;-7.0125,2.8644,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.8702,3.426,0;-4.0744,4.4049,0;-.6719,7.0473,0;-2.3013,2.0456,0;.835,1.9145,0;-5.5333,3.0817,0;
Duplicates	CHEMBL100452_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100452_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100452_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100452_p7.sdf