CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103346_m2 (3454)

Formula C₁₆H₂₀N₃O₃S

MW 334.41

InChIKey BQNWLNDBURYSQO-LTNKIVFHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 3.0395

PSA 101.52

MR 89.7591

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.91736

PM7_Total_Energy_ev -3850.71508

PM7_Electronic_Energy_ev -29033.86789

PM7_Dipole_Debye 11.1006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.851

PM7_LUMO_Energy_ev -4.699

PM7_COSMO_Area_square_ang 344.12

PM7_COSMO_Volue_cubic_ang 387.87

PM7_Electron_Affinity_ev 4.699

PM7_Ionization_Energy_ev 11.851

PM7_Energy_Gap_ev 7.152

PM7_Global_Hardness_ev 3.576

PM7_Global_Softness_ev 0.2796420581655481

PM7_Chemical_Potential_ev -8.275

PM7_Electronigativity_ev 8.275

PM7_Back_Donation_Energy_ev -0.894

PM7_Electrophilicity_ev 9.57433235458613

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

SMILES c1ccc(c(c1)NC(=O)C[n+]2c(cc(cc2C)C)C)S(=O)(=O)N

Canonical_SMILES O=C(Nc1ccccc1S(=O)(=O)N)C[n+]1c(C)cc(cc1C)C

InChI 1/C16H19N3O3S/c1-11-8-12(2)19(13(3)9-11)10-16(20)18-14-6-4-5-7-15(14)23(17,21)22/h4-9H,10H2,1-3H3,(H2-,17,18,20,21,22)/p+1/fC16H20N3O3S/h18H,17H2/q+1

InChI_3D 1S/C16H19N3O3S/c1-11-8-12(2)19(13(3)9-11)10-16(20)18-14-6-4-5-7-15(14)23(17,21)22/h4-9H,10H2,1-3H3,(H2-,17,18,20,21,22)/p+1

AuxInfo 1/6/N:13,14,15,1,2,3,4,5,6,16,7,10,11,8,9,12,18,19,17,20,21,22,23/E:(2,3)(8,9)(12,13)(21,22)/F:m/E:m/CRV:19+1,20-1,23.6/rA:43nCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5s6;d3;d4s8;s5;d6;;s7;s10;s11;s12;d10s11s16;;s8s12;d12;;;s9s18d21d22;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;/rC:.006,7.0105,0;-.8571,7.5155,0;.006,6.0104,0;-1.7291,7.0155,0;-.8675,.4975,0;.8675,.4975,0;;-.866,5.5104,0;-1.738,6.0104,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;0,2.0104,0;-4.1236,4.6424,0;-.866,4.5104,0;.866,4.5104,0;-2.7587,4.2724,0;-3.7535,6.0074,0;-3.2561,5.1399,0;.4398,7.2592,0;-.8549,8.0155,0;.4386,5.7598,0;-2.1606,7.2681,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.5,3.0104,0;-.5,3.0104,0;-4.1251,4.1424,0;-4.5559,4.8937,0;-1.299,4.2604,0;

Duplicates CHEMBL103346_m2;CHEMBL1179878

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103346_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103346_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103346_m2.sdf

Formula	C₁₆H₂₀N₃O₃S
MW	334.41
InChIKey	BQNWLNDBURYSQO-LTNKIVFHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	3.0395
PSA	101.52
MR	89.7591
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.91736
PM7_Total_Energy_ev	-3850.71508
PM7_Electronic_Energy_ev	-29033.86789
PM7_Dipole_Debye	11.1006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.851
PM7_LUMO_Energy_ev	-4.699
PM7_COSMO_Area_square_ang	344.12
PM7_COSMO_Volue_cubic_ang	387.87
PM7_Electron_Affinity_ev	4.699
PM7_Ionization_Energy_ev	11.851
PM7_Energy_Gap_ev	7.152
PM7_Global_Hardness_ev	3.576
PM7_Global_Softness_ev	0.2796420581655481
PM7_Chemical_Potential_ev	-8.275
PM7_Electronigativity_ev	8.275
PM7_Back_Donation_Energy_ev	-0.894
PM7_Electrophilicity_ev	9.57433235458613
OPENEYE_Name	~{N}-(2-sulfamoylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide
SMILES	c1ccc(c(c1)NC(=O)C[n+]2c(cc(cc2C)C)C)S(=O)(=O)N
Canonical_SMILES	O=C(Nc1ccccc1S(=O)(=O)N)C[n+]1c(C)cc(cc1C)C
InChI	1/C16H19N3O3S/c1-11-8-12(2)19(13(3)9-11)10-16(20)18-14-6-4-5-7-15(14)23(17,21)22/h4-9H,10H2,1-3H3,(H2-,17,18,20,21,22)/p+1/fC16H20N3O3S/h18H,17H2/q+1
InChI_3D	1S/C16H19N3O3S/c1-11-8-12(2)19(13(3)9-11)10-16(20)18-14-6-4-5-7-15(14)23(17,21)22/h4-9H,10H2,1-3H3,(H2-,17,18,20,21,22)/p+1
AuxInfo	1/6/N:13,14,15,1,2,3,4,5,6,16,7,10,11,8,9,12,18,19,17,20,21,22,23/E:(2,3)(8,9)(12,13)(21,22)/F:m/E:m/CRV:19+1,20-1,23.6/rA:43nCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5s6;d3;d4s8;s5;d6;;s7;s10;s11;s12;d10s11s16;;s8s12;d12;;;s9s18d21d22;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;/rC:.006,7.0105,0;-.8571,7.5155,0;.006,6.0104,0;-1.7291,7.0155,0;-.8675,.4975,0;.8675,.4975,0;;-.866,5.5104,0;-1.738,6.0104,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;0,2.0104,0;-4.1236,4.6424,0;-.866,4.5104,0;.866,4.5104,0;-2.7587,4.2724,0;-3.7535,6.0074,0;-3.2561,5.1399,0;.4398,7.2592,0;-.8549,8.0155,0;.4386,5.7598,0;-2.1606,7.2681,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.5,3.0104,0;-.5,3.0104,0;-4.1251,4.1424,0;-4.5559,4.8937,0;-1.299,4.2604,0;
Duplicates	CHEMBL103346_m2;CHEMBL1179878
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103346_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103346_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103346_m2.sdf