CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103407_m2 (3518)

Formula C₁₈H₂₄N₃O₃S

MW 362.47

InChIKey VGCDYUUJWUQCLT-NGIVBADVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 3

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 1.49

logP 3.0776

PSA 101.52

MR 97.8351

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.69307

PM7_Total_Energy_ev -4150.45928

PM7_Electronic_Energy_ev -34750.45457

PM7_Dipole_Debye 15.54231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.428

PM7_LUMO_Energy_ev -4.801

PM7_COSMO_Area_square_ang 346.18

PM7_COSMO_Volue_cubic_ang 440.13

PM7_Electron_Affinity_ev 4.801

PM7_Ionization_Energy_ev 12.428

PM7_Energy_Gap_ev 7.627

PM7_Global_Hardness_ev 3.8135

PM7_Global_Softness_ev 0.2622263012980202

PM7_Chemical_Potential_ev -8.6145

PM7_Electronigativity_ev 8.6145

PM7_Back_Donation_Energy_ev -0.953375

PM7_Electrophilicity_ev 9.729855808312573

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

SMILES c1cc(ccc1CCNC(=O)C[n+]2c(cc(cc2C)C)C)S(=O)(=O)N

Canonical_SMILES O=C(C[n+]1c(C)cc(cc1C)C)NCCc1ccc(cc1)S(=O)(=O)N

InChI 1/C18H23N3O3S/c1-13-10-14(2)21(15(3)11-13)12-18(22)20-9-8-16-4-6-17(7-5-16)25(19,23)24/h4-7,10-11H,8-9,12H2,1-3H3,(H2-,19,20,22,23,24)/p+1/fC18H24N3O3S/h20H,19H2/q+1

InChI_3D 1S/C18H23N3O3S/c1-13-10-14(2)21(15(3)11-13)12-18(22)20-9-8-16-4-6-17(7-5-16)25(19,23)24/h4-7,10-11H,8-9,12H2,1-3H3,(H2-,19,20,22,23,24)/p+1

AuxInfo 1/6/N:13,14,15,1,2,3,4,16,18,5,6,17,8,10,11,7,9,12,20,21,19,22,23,24,25/E:(2,3)(4,5)(6,7)(10,11)(14,15)(23,24)/F:m/E:m/CRV:21+1,22-1,25.6/rA:49nCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;;s8;s10;s11;s7;s12;s16;d10s11s17;;s12s18;d12;;;s9s20d23d24;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;/rC:-1.7335,8.0079,0;.0015,8.0079,0;-1.7335,9.0131,0;.0015,9.0131,0;-.8675,.4975,0;.8675,.4975,0;-.866,7.5104,0;;-.866,9.5208,0;-.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;-.866,6.5104,0;0,3.0104,0;-.866,5.5104,0;0,2.0104,0;-.866,11.5208,0;-.866,4.5104,0;.866,4.5104,0;-1.866,10.5208,0;.134,10.5208,0;-.866,10.5208,0;-2.1662,7.7573,0;.4341,7.7573,0;-2.1673,9.2618,0;.4352,9.2618,0;-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;-.366,6.5104,0;-1.366,6.5104,0;.5,3.0104,0;-.5,3.0104,0;-.366,5.5104,0;-1.366,5.5104,0;-1.299,11.7708,0;-.433,11.7708,0;-1.299,4.2604,0;

Duplicates CHEMBL103407_m2;CHEMBL1179883

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103407_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103407_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103407_m2.sdf

Formula	C₁₈H₂₄N₃O₃S
MW	362.47
InChIKey	VGCDYUUJWUQCLT-NGIVBADVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	3
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	1.49
logP	3.0776
PSA	101.52
MR	97.8351
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.69307
PM7_Total_Energy_ev	-4150.45928
PM7_Electronic_Energy_ev	-34750.45457
PM7_Dipole_Debye	15.54231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.428
PM7_LUMO_Energy_ev	-4.801
PM7_COSMO_Area_square_ang	346.18
PM7_COSMO_Volue_cubic_ang	440.13
PM7_Electron_Affinity_ev	4.801
PM7_Ionization_Energy_ev	12.428
PM7_Energy_Gap_ev	7.627
PM7_Global_Hardness_ev	3.8135
PM7_Global_Softness_ev	0.2622263012980202
PM7_Chemical_Potential_ev	-8.6145
PM7_Electronigativity_ev	8.6145
PM7_Back_Donation_Energy_ev	-0.953375
PM7_Electrophilicity_ev	9.729855808312573
OPENEYE_Name	~{N}-[2-(4-sulfamoylphenyl)ethyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide
SMILES	c1cc(ccc1CCNC(=O)C[n+]2c(cc(cc2C)C)C)S(=O)(=O)N
Canonical_SMILES	O=C(C[n+]1c(C)cc(cc1C)C)NCCc1ccc(cc1)S(=O)(=O)N
InChI	1/C18H23N3O3S/c1-13-10-14(2)21(15(3)11-13)12-18(22)20-9-8-16-4-6-17(7-5-16)25(19,23)24/h4-7,10-11H,8-9,12H2,1-3H3,(H2-,19,20,22,23,24)/p+1/fC18H24N3O3S/h20H,19H2/q+1
InChI_3D	1S/C18H23N3O3S/c1-13-10-14(2)21(15(3)11-13)12-18(22)20-9-8-16-4-6-17(7-5-16)25(19,23)24/h4-7,10-11H,8-9,12H2,1-3H3,(H2-,19,20,22,23,24)/p+1
AuxInfo	1/6/N:13,14,15,1,2,3,4,16,18,5,6,17,8,10,11,7,9,12,20,21,19,22,23,24,25/E:(2,3)(4,5)(6,7)(10,11)(14,15)(23,24)/F:m/E:m/CRV:21+1,22-1,25.6/rA:49nCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;;s8;s10;s11;s7;s12;s16;d10s11s17;;s12s18;d12;;;s9s20d23d24;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;/rC:-1.7335,8.0079,0;.0015,8.0079,0;-1.7335,9.0131,0;.0015,9.0131,0;-.8675,.4975,0;.8675,.4975,0;-.866,7.5104,0;;-.866,9.5208,0;-.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;-.866,6.5104,0;0,3.0104,0;-.866,5.5104,0;0,2.0104,0;-.866,11.5208,0;-.866,4.5104,0;.866,4.5104,0;-1.866,10.5208,0;.134,10.5208,0;-.866,10.5208,0;-2.1662,7.7573,0;.4341,7.7573,0;-2.1673,9.2618,0;.4352,9.2618,0;-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;-.366,6.5104,0;-1.366,6.5104,0;.5,3.0104,0;-.5,3.0104,0;-.366,5.5104,0;-1.366,5.5104,0;-1.299,11.7708,0;-.433,11.7708,0;-1.299,4.2604,0;
Duplicates	CHEMBL103407_m2;CHEMBL1179883
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103407_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103407_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103407_m2.sdf