CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105556_p7 (5752)

Formula C₁₄H₂₀N₃O₃S

MW 310.39

InChIKey XCVHMFKWHHDTMW-VEAWETBONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 2.9434

PSA 84.87

MR 86.2104

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.49402

PM7_Total_Energy_ev -3604.75847

PM7_Electronic_Energy_ev -28011.25025

PM7_Dipole_Debye 6.17228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.812

PM7_LUMO_Energy_ev -3.385

PM7_COSMO_Area_square_ang 292.37

PM7_COSMO_Volue_cubic_ang 351.17

PM7_Electron_Affinity_ev 3.385

PM7_Ionization_Energy_ev 11.812

PM7_Energy_Gap_ev 8.427

PM7_Global_Hardness_ev 4.2135

PM7_Global_Softness_ev 0.23733238400379733

PM7_Chemical_Potential_ev -7.5985

PM7_Electronigativity_ev 7.5985

PM7_Back_Donation_Energy_ev -1.053375

PM7_Electrophilicity_ev 6.851453927850955

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

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

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

InChI 1/C14H19N3O3S/c1-17-7-5-10(6-8-17)11-9-15-12-3-4-13(16-14(11)12)20-21(2,18)19/h3-4,9-10,15H,5-8H2,1-2H3/p+1/fC14H20N3O3S/h17H/q+1

InChI_3D 1S/C14H19N3O3S/c1-17-7-5-10(6-8-17)11-9-15-12-3-4-13(16-14(11)12)20-21(2,18)19/h3-4,9-10,15H,5-8H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,1,2,8,9,10,11,3,12,4,6,7,5,16,15,17,18,19,20,21/E:(5,6)(7,8)(18,19)/F:m/E:m/CRV:21.6/rA:41nCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;s8;s9;s4s8s9;;;s5d7;s3s6;s10s11s13;;;s7;s14d18d19s20;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s16;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;-2.5129,-2.8843,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-1.5115,-3.8829,0;-.5129,-2.8815,0;-1.5143,-1.8829,0;-1.5129,-2.8829,0;.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;-2.5122,-3.3843,0;-2.5136,-2.3843,0;-3.0129,-2.885,0;2.8483,.7865,0;2.0414,-5.0818,0;

Duplicates CHEMBL105556_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105556_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105556_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105556_p7.sdf

Formula	C₁₄H₂₀N₃O₃S
MW	310.39
InChIKey	XCVHMFKWHHDTMW-VEAWETBONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	2.9434
PSA	84.87
MR	86.2104
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.49402
PM7_Total_Energy_ev	-3604.75847
PM7_Electronic_Energy_ev	-28011.25025
PM7_Dipole_Debye	6.17228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.812
PM7_LUMO_Energy_ev	-3.385
PM7_COSMO_Area_square_ang	292.37
PM7_COSMO_Volue_cubic_ang	351.17
PM7_Electron_Affinity_ev	3.385
PM7_Ionization_Energy_ev	11.812
PM7_Energy_Gap_ev	8.427
PM7_Global_Hardness_ev	4.2135
PM7_Global_Softness_ev	0.23733238400379733
PM7_Chemical_Potential_ev	-7.5985
PM7_Electronigativity_ev	7.5985
PM7_Back_Donation_Energy_ev	-1.053375
PM7_Electrophilicity_ev	6.851453927850955
OPENEYE_Name	[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl] methanesulfonate
SMILES	c1cc(nc2c1[nH]cc2C3CC[NH+](CC3)C)OS(=O)(=O)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1nc(cc2)OS(=O)(=O)C
InChI	1/C14H19N3O3S/c1-17-7-5-10(6-8-17)11-9-15-12-3-4-13(16-14(11)12)20-21(2,18)19/h3-4,9-10,15H,5-8H2,1-2H3/p+1/fC14H20N3O3S/h17H/q+1
InChI_3D	1S/C14H19N3O3S/c1-17-7-5-10(6-8-17)11-9-15-12-3-4-13(16-14(11)12)20-21(2,18)19/h3-4,9-10,15H,5-8H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,1,2,8,9,10,11,3,12,4,6,7,5,16,15,17,18,19,20,21/E:(5,6)(7,8)(18,19)/F:m/E:m/CRV:21.6/rA:41nCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1d5;s2;;;s8;s9;s4s8s9;;;s5d7;s3s6;s10s11s13;;;s7;s14d18d19s20;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s16;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;-2.5129,-2.8843,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-1.5115,-3.8829,0;-.5129,-2.8815,0;-1.5143,-1.8829,0;-1.5129,-2.8829,0;.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;-2.5122,-3.3843,0;-2.5136,-2.3843,0;-3.0129,-2.885,0;2.8483,.7865,0;2.0414,-5.0818,0;
Duplicates	CHEMBL105556_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105556_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105556_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105556_p7.sdf