CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112296_p7 (13466)

Formula C₂₀H₂₆N₃O₂S

MW 372.5

InChIKey VSLGRSUBCKRTAC-RAYPJFMXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.5897

PSA 77.91

MR 108.567

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.19776

PM7_Total_Energy_ev -4127.1582

PM7_Electronic_Energy_ev -37148.45515

PM7_Dipole_Debye 16.74269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.496

PM7_LUMO_Energy_ev -3.529

PM7_COSMO_Area_square_ang 342.4

PM7_COSMO_Volue_cubic_ang 469.78

PM7_Electron_Affinity_ev 3.529

PM7_Ionization_Energy_ev 11.496

PM7_Energy_Gap_ev 7.967

PM7_Global_Hardness_ev 3.9835

PM7_Global_Softness_ev 0.251035521526296

PM7_Chemical_Potential_ev -7.5125

PM7_Electronigativity_ev 7.5125

PM7_Back_Donation_Energy_ev -0.995875

PM7_Electrophilicity_ev 7.0839282352202835

OPENEYE_Name 2-[1-(4-aminophenyl)sulfonylindol-3-yl]ethyl-diethyl-ammonium

SMILES c1ccc2c(c1)c(cn2S(=O)(=O)c3ccc(cc3)N)CC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCc1cn(c2c1cccc2)S(=O)(=O)c1ccc(cc1)N)CC

InChI 1/C20H25N3O2S/c1-3-22(4-2)14-13-16-15-23(20-8-6-5-7-19(16)20)26(24,25)18-11-9-17(21)10-12-18/h5-12,15H,3-4,13-14,21H2,1-2H3/p+1/fC20H26N3O2S/h22H/q+1

InChI_3D 1S/C20H25N3O2S/c1-3-22(4-2)14-13-16-15-23(20-8-6-5-7-19(16)20)26(24,25)18-11-9-17(21)10-12-18/h5-12,15H,3-4,13-14,21H2,1-2H3/p+1

AuxInfo 1/1/N:15,16,18,19,1,2,3,4,5,6,7,8,17,20,9,11,13,14,10,12,22,23,21,24,25,26/E:(1,2)(3,4)(9,10)(11,12)(24,25)/F:m/E:m/CRV:26.6/rA:52nCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d9s10;d4s10;s5d6;s7d8;;;s11;s15;s16;s17;s9s12;s13;s18s19s20;;;s14s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.6044,4.3898,0;2.9543,4.9259,0;4.2937,3.4338,0;2.6436,3.9699,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;3.3118,3.219,0;5.7546,-3.2611,0;4.4704,-5.7812,0;3.2345,-1.9769,0;4.8035,-3.57,0;4.1614,-4.8301,0;3.5435,-2.9279,0;2.6938,1.3169,0;4.242,6.0821,0;3.8524,-3.879,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;3.7858,.5023,0;5.9091,-3.7366,0;5.6001,-2.7855,0;6.2301,-3.1066,0;4.9459,-5.6267,0;3.9948,-5.9356,0;4.6249,-6.2567,0;3.71,-1.8224,0;2.759,-2.1314,0;4.958,-4.0456,0;4.649,-3.0945,0;3.6859,-4.9846,0;4.6369,-4.6756,0;4.019,-2.7735,0;3.0679,-3.0824,0;3.9075,6.4537,0;4.7311,6.1861,0;3.3769,-4.0335,0;

Duplicates CHEMBL112296_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112296_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112296_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112296_p7.sdf

Formula	C₂₀H₂₆N₃O₂S
MW	372.5
InChIKey	VSLGRSUBCKRTAC-RAYPJFMXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.5897
PSA	77.91
MR	108.567
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.19776
PM7_Total_Energy_ev	-4127.1582
PM7_Electronic_Energy_ev	-37148.45515
PM7_Dipole_Debye	16.74269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.496
PM7_LUMO_Energy_ev	-3.529
PM7_COSMO_Area_square_ang	342.4
PM7_COSMO_Volue_cubic_ang	469.78
PM7_Electron_Affinity_ev	3.529
PM7_Ionization_Energy_ev	11.496
PM7_Energy_Gap_ev	7.967
PM7_Global_Hardness_ev	3.9835
PM7_Global_Softness_ev	0.251035521526296
PM7_Chemical_Potential_ev	-7.5125
PM7_Electronigativity_ev	7.5125
PM7_Back_Donation_Energy_ev	-0.995875
PM7_Electrophilicity_ev	7.0839282352202835
OPENEYE_Name	2-[1-(4-aminophenyl)sulfonylindol-3-yl]ethyl-diethyl-ammonium
SMILES	c1ccc2c(c1)c(cn2S(=O)(=O)c3ccc(cc3)N)CC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCc1cn(c2c1cccc2)S(=O)(=O)c1ccc(cc1)N)CC
InChI	1/C20H25N3O2S/c1-3-22(4-2)14-13-16-15-23(20-8-6-5-7-19(16)20)26(24,25)18-11-9-17(21)10-12-18/h5-12,15H,3-4,13-14,21H2,1-2H3/p+1/fC20H26N3O2S/h22H/q+1
InChI_3D	1S/C20H25N3O2S/c1-3-22(4-2)14-13-16-15-23(20-8-6-5-7-19(16)20)26(24,25)18-11-9-17(21)10-12-18/h5-12,15H,3-4,13-14,21H2,1-2H3/p+1
AuxInfo	1/1/N:15,16,18,19,1,2,3,4,5,6,7,8,17,20,9,11,13,14,10,12,22,23,21,24,25,26/E:(1,2)(3,4)(9,10)(11,12)(24,25)/F:m/E:m/CRV:26.6/rA:52nCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d9s10;d4s10;s5d6;s7d8;;;s11;s15;s16;s17;s9s12;s13;s18s19s20;;;s14s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.6044,4.3898,0;2.9543,4.9259,0;4.2937,3.4338,0;2.6436,3.9699,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;3.3118,3.219,0;5.7546,-3.2611,0;4.4704,-5.7812,0;3.2345,-1.9769,0;4.8035,-3.57,0;4.1614,-4.8301,0;3.5435,-2.9279,0;2.6938,1.3169,0;4.242,6.0821,0;3.8524,-3.879,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;3.7858,.5023,0;5.9091,-3.7366,0;5.6001,-2.7855,0;6.2301,-3.1066,0;4.9459,-5.6267,0;3.9948,-5.9356,0;4.6249,-6.2567,0;3.71,-1.8224,0;2.759,-2.1314,0;4.958,-4.0456,0;4.649,-3.0945,0;3.6859,-4.9846,0;4.6369,-4.6756,0;4.019,-2.7735,0;3.0679,-3.0824,0;3.9075,6.4537,0;4.7311,6.1861,0;3.3769,-4.0335,0;
Duplicates	CHEMBL112296_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112296_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112296_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112296_p7.sdf