CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105327_p7 (5526)

Formula C₁₄H₂₁N₄O₂S

MW 309.41

InChIKey OWQAKCJQWBWSAP-ACPAKBBSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 3.0495

PSA 87.67

MR 89.0241

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.57164

PM7_Total_Energy_ev -3509.14143

PM7_Electronic_Energy_ev -27923.46552

PM7_Dipole_Debye 6.37121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.645

PM7_LUMO_Energy_ev -3.377

PM7_COSMO_Area_square_ang 296

PM7_COSMO_Volue_cubic_ang 359.33

PM7_Electron_Affinity_ev 3.377

PM7_Ionization_Energy_ev 11.645

PM7_Energy_Gap_ev 8.268

PM7_Global_Hardness_ev 4.134

PM7_Global_Softness_ev 0.24189646831156264

PM7_Chemical_Potential_ev -7.511

PM7_Electronigativity_ev 7.511

PM7_Back_Donation_Energy_ev -1.0335

PM7_Electrophilicity_ev 6.823309264634736

OPENEYE_Name ~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]methanesulfonamide

SMILES c1cc(nc2c1[nH]cc2C3CC[NH+](CC3)C)NS(=O)(=O)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1nc(cc2)NS(=O)(=O)C

InChI 1/C14H20N4O2S/c1-18-7-5-10(6-8-18)11-9-15-12-3-4-13(16-14(11)12)17-21(2,19)20/h3-4,9-10,15H,5-8H2,1-2H3,(H,16,17)/p+1/fC14H21N4O2S/h17-18H/q+1

InChI_3D 1S/C14H20N4O2S/c1-18-7-5-10(6-8-18)11-9-15-12-3-4-13(16-14(11)12)17-21(2,19)20/h3-4,9-10,15H,5-8H2,1-2H3,(H,16,17)/p+1

AuxInfo 1/1/N:13,14,1,2,8,9,10,11,3,12,4,6,7,5,16,15,18,17,19,20,21/E:(5,6)(7,8)(19,20)/F:m/E:m/CRV:21.6/rA:42nCCCCCCCCCCCCCCNNN+NOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;s8;s9;s4s8s9;;;s5d7;s3s6;s10s11s13;s7;;;s14s18d19d20;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s16;s18;s17;/rC:.868,.5079,0;;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;3.0287,-6.5103,0;-1.8639,-2.5084,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;.1361,-2.5056,0;-.8625,-3.507,0;-.8639,-2.507,0;.868,1.0079,0;-.4337,.2487,0;3.7858,-.5036,0;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;-1.8632,-3.0084,0;-1.8646,-2.0084,0;-2.3639,-2.5091,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;

Duplicates CHEMBL105327_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105327_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105327_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105327_p7.sdf

Formula	C₁₄H₂₁N₄O₂S
MW	309.41
InChIKey	OWQAKCJQWBWSAP-ACPAKBBSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	3.0495
PSA	87.67
MR	89.0241
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.57164
PM7_Total_Energy_ev	-3509.14143
PM7_Electronic_Energy_ev	-27923.46552
PM7_Dipole_Debye	6.37121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.645
PM7_LUMO_Energy_ev	-3.377
PM7_COSMO_Area_square_ang	296
PM7_COSMO_Volue_cubic_ang	359.33
PM7_Electron_Affinity_ev	3.377
PM7_Ionization_Energy_ev	11.645
PM7_Energy_Gap_ev	8.268
PM7_Global_Hardness_ev	4.134
PM7_Global_Softness_ev	0.24189646831156264
PM7_Chemical_Potential_ev	-7.511
PM7_Electronigativity_ev	7.511
PM7_Back_Donation_Energy_ev	-1.0335
PM7_Electrophilicity_ev	6.823309264634736
OPENEYE_Name	~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]methanesulfonamide
SMILES	c1cc(nc2c1[nH]cc2C3CC[NH+](CC3)C)NS(=O)(=O)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1nc(cc2)NS(=O)(=O)C
InChI	1/C14H20N4O2S/c1-18-7-5-10(6-8-18)11-9-15-12-3-4-13(16-14(11)12)17-21(2,19)20/h3-4,9-10,15H,5-8H2,1-2H3,(H,16,17)/p+1/fC14H21N4O2S/h17-18H/q+1
InChI_3D	1S/C14H20N4O2S/c1-18-7-5-10(6-8-18)11-9-15-12-3-4-13(16-14(11)12)17-21(2,19)20/h3-4,9-10,15H,5-8H2,1-2H3,(H,16,17)/p+1
AuxInfo	1/1/N:13,14,1,2,8,9,10,11,3,12,4,6,7,5,16,15,18,17,19,20,21/E:(5,6)(7,8)(19,20)/F:m/E:m/CRV:21.6/rA:42nCCCCCCCCCCCCCCNNN+NOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;s8;s9;s4s8s9;;;s5d7;s3s6;s10s11s13;s7;;;s14s18d19d20;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s16;s18;s17;/rC:.868,.5079,0;;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;3.0287,-6.5103,0;-1.8639,-2.5084,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;.1361,-2.5056,0;-.8625,-3.507,0;-.8639,-2.507,0;.868,1.0079,0;-.4337,.2487,0;3.7858,-.5036,0;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;-1.8632,-3.0084,0;-1.8646,-2.0084,0;-2.3639,-2.5091,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;
Duplicates	CHEMBL105327_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105327_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105327_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105327_p7.sdf