CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102705_m2 (2831)

Formula C₁₇H₁₉N₄O₃S₂

MW 391.48

InChIKey TWNBIHDFEMHIQI-DHPDFWOANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 3.6492

PSA 142.65

MR 102.937

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.57591

PM7_Total_Energy_ev -4322.15634

PM7_Electronic_Energy_ev -32484.28157

PM7_Dipole_Debye 24.90006

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.159

PM7_LUMO_Energy_ev -4.877

PM7_COSMO_Area_square_ang 388.26

PM7_COSMO_Volue_cubic_ang 430.91

PM7_Electron_Affinity_ev 4.877

PM7_Ionization_Energy_ev 11.159

PM7_Energy_Gap_ev 6.282

PM7_Global_Hardness_ev 3.141

PM7_Global_Softness_ev 0.3183699458771092

PM7_Chemical_Potential_ev -8.018

PM7_Electronigativity_ev 8.018

PM7_Back_Donation_Energy_ev -0.78525

PM7_Electrophilicity_ev 10.23373511620503

OPENEYE_Name ~{N}-(2-sulfamoyl-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide

SMILES c1cc(cc2c1nc(s2)S(=O)(=O)N)NC(=O)C[n+]3c(cc(cc3C)C)C

Canonical_SMILES O=C(C[n+]1c(C)cc(cc1C)C)Nc1ccc2c(c1)sc(n2)S(=O)(=O)N

InChI 1/C17H18N4O3S2/c1-10-6-11(2)21(12(3)7-10)9-16(22)19-13-4-5-14-15(8-13)25-17(20-14)26(18,23)24/h4-8H,9H2,1-3H3,(H2-,18,19,22,23,24)/p+1/fC17H19N4O3S2/h19H,18H2/q+1

InChI_3D 1S/C17H18N4O3S2/c1-10-6-11(2)21(12(3)7-10)9-16(22)19-13-4-5-14-15(8-13)25-17(20-14)26(18,23)24/h4-8H,9H2,1-3H3,(H2-,18,19,22,23,24)/p+1

AuxInfo 1/6/N:14,15,16,2,1,3,4,5,17,6,10,11,8,7,9,13,12,20,21,18,19,22,23,24,25,26/E:(2,3)(6,7)(11,12)(23,24)/F:m/E:m/CRV:21+1,22-1,26.6/rA:45nCCCCCCCCCCCCCCCCCNN+NNOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1;s2d5;s5d7;s3;d4;;;s6;s10;s11;s13;s7d12;d10s11s17;;s8s13;d13;;;s9s12;s12s20d23d24;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;/rC:.868,-.4978,0;;-3.4864,5.0032,0;-4.3494,3.4981,0;.868,1.5138,0;-4.3495,4.4982,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-2.6143,4.5032,0;-3.4774,2.9981,0;3.2858,.5023,0;-.8705,2.5032,0;-5.217,4.9956,0;-1.7513,5.0083,0;-3.4774,1.9981,0;-1.738,3.0007,0;2.6938,-.3125,0;-2.6054,3.4981,0;5.2858,.5024,0;-.8675,1.5032,0;-.0059,3.0058,0;4.2857,1.5024,0;4.2859,-.4976,0;2.6938,1.3169,0;4.2858,.5024,0;.8677,-.9978,0;-.4327,-.2506,0;-3.4886,5.5032,0;-4.7821,3.2475,0;.868,2.0138,0;-5.4657,4.5619,0;-4.9682,5.4294,0;-5.6507,5.2443,0;-2.0038,5.4399,0;-1.4987,4.5768,0;-1.3198,5.2609,0;-2.9774,1.9981,0;-3.9774,1.9981,0;-3.4774,1.4981,0;-1.9867,2.5669,0;-1.4892,3.4344,0;5.5358,.9354,0;5.5358,.0694,0;-1.2998,1.252,0;

Duplicates CHEMBL102705_m2;CHEMBL1179852

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102705_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102705_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102705_m2.sdf

Formula	C₁₇H₁₉N₄O₃S₂
MW	391.48
InChIKey	TWNBIHDFEMHIQI-DHPDFWOANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	3.6492
PSA	142.65
MR	102.937
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.57591
PM7_Total_Energy_ev	-4322.15634
PM7_Electronic_Energy_ev	-32484.28157
PM7_Dipole_Debye	24.90006
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.159
PM7_LUMO_Energy_ev	-4.877
PM7_COSMO_Area_square_ang	388.26
PM7_COSMO_Volue_cubic_ang	430.91
PM7_Electron_Affinity_ev	4.877
PM7_Ionization_Energy_ev	11.159
PM7_Energy_Gap_ev	6.282
PM7_Global_Hardness_ev	3.141
PM7_Global_Softness_ev	0.3183699458771092
PM7_Chemical_Potential_ev	-8.018
PM7_Electronigativity_ev	8.018
PM7_Back_Donation_Energy_ev	-0.78525
PM7_Electrophilicity_ev	10.23373511620503
OPENEYE_Name	~{N}-(2-sulfamoyl-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide
SMILES	c1cc(cc2c1nc(s2)S(=O)(=O)N)NC(=O)C[n+]3c(cc(cc3C)C)C
Canonical_SMILES	O=C(C[n+]1c(C)cc(cc1C)C)Nc1ccc2c(c1)sc(n2)S(=O)(=O)N
InChI	1/C17H18N4O3S2/c1-10-6-11(2)21(12(3)7-10)9-16(22)19-13-4-5-14-15(8-13)25-17(20-14)26(18,23)24/h4-8H,9H2,1-3H3,(H2-,18,19,22,23,24)/p+1/fC17H19N4O3S2/h19H,18H2/q+1
InChI_3D	1S/C17H18N4O3S2/c1-10-6-11(2)21(12(3)7-10)9-16(22)19-13-4-5-14-15(8-13)25-17(20-14)26(18,23)24/h4-8H,9H2,1-3H3,(H2-,18,19,22,23,24)/p+1
AuxInfo	1/6/N:14,15,16,2,1,3,4,5,17,6,10,11,8,7,9,13,12,20,21,18,19,22,23,24,25,26/E:(2,3)(6,7)(11,12)(23,24)/F:m/E:m/CRV:21+1,22-1,26.6/rA:45nCCCCCCCCCCCCCCCCCNN+NNOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1;s2d5;s5d7;s3;d4;;;s6;s10;s11;s13;s7d12;d10s11s17;;s8s13;d13;;;s9s12;s12s20d23d24;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;/rC:.868,-.4978,0;;-3.4864,5.0032,0;-4.3494,3.4981,0;.868,1.5138,0;-4.3495,4.4982,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-2.6143,4.5032,0;-3.4774,2.9981,0;3.2858,.5023,0;-.8705,2.5032,0;-5.217,4.9956,0;-1.7513,5.0083,0;-3.4774,1.9981,0;-1.738,3.0007,0;2.6938,-.3125,0;-2.6054,3.4981,0;5.2858,.5024,0;-.8675,1.5032,0;-.0059,3.0058,0;4.2857,1.5024,0;4.2859,-.4976,0;2.6938,1.3169,0;4.2858,.5024,0;.8677,-.9978,0;-.4327,-.2506,0;-3.4886,5.5032,0;-4.7821,3.2475,0;.868,2.0138,0;-5.4657,4.5619,0;-4.9682,5.4294,0;-5.6507,5.2443,0;-2.0038,5.4399,0;-1.4987,4.5768,0;-1.3198,5.2609,0;-2.9774,1.9981,0;-3.9774,1.9981,0;-3.4774,1.4981,0;-1.9867,2.5669,0;-1.4892,3.4344,0;5.5358,.9354,0;5.5358,.0694,0;-1.2998,1.252,0;
Duplicates	CHEMBL102705_m2;CHEMBL1179852
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102705_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102705_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102705_m2.sdf