CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106460_s0_p7 (6811)

Formula C₁₈H₃₃N₂O₃S

MW 357.53

InChIKey LXKXPXMLUGCFTK-RCHUYOOKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 3.1205

PSA 79.22

MR 103.063

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.11434

PM7_Total_Energy_ev -4086.04249

PM7_Electronic_Energy_ev -32786.26464

PM7_Dipole_Debye 16.93165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.994

PM7_LUMO_Energy_ev -3.635

PM7_COSMO_Area_square_ang 417.2

PM7_COSMO_Volue_cubic_ang 472.65

PM7_Electron_Affinity_ev 3.635

PM7_Ionization_Energy_ev 11.994

PM7_Energy_Gap_ev 8.359

PM7_Global_Hardness_ev 4.1795

PM7_Global_Softness_ev 0.23926306974518483

PM7_Chemical_Potential_ev -7.8145

PM7_Electronigativity_ev 7.8145

PM7_Back_Donation_Energy_ev -1.044875

PM7_Electrophilicity_ev 7.3054683873669095

OPENEYE_Name (~{S})-ethyl-heptyl-[(2~{S})-2-hydroxy-2-[4-(methanesulfonamido)phenyl]ethyl]ammonium

SMILES c1cc(ccc1C(C[NH+](CC)CCCCCCC)O)NS(=O)(=O)C

Canonical_SMILES CCCCCCC[N@@H+](C[C@H](c1ccc(cc1)NS(=O)(=O)C)O)CC

InChI 1/C18H32N2O3S/c1-4-6-7-8-9-14-20(5-2)15-18(21)16-10-12-17(13-11-16)19-24(3,22)23/h10-13,18-19,21H,4-9,14-15H2,1-3H3/p+1/fC18H33N2O3S/h20H/q+1

InChI_3D 1S/C18H32N2O3S/c1-4-6-7-8-9-14-20(5-2)15-18(21)16-10-12-17(13-11-16)19-24(3,22)23/h10-13,18-19,21H,4-9,14-15H2,1-3H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:7,8,9,10,15,11,12,13,14,1,2,3,4,16,17,5,6,18,19,20,23,21,22,24/E:(10,11)(12,13)(22,23)/F:m/E:m/CRV:24.6/rA:57cCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s10;s11;s12;s13;s8;s14;;s5s17;s6;s15s16s17;;;s18;s9s19d21d22;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s23;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4,-6,0;-2,-3,0;-1.7321,4.7604,0;-3,-6,0;-2,-6,0;-1,-6,0;0,-6,0;0,-5,0;-1,-3,0;0,-4,0;0,-2,0;0,-1,0;0,3.7604,0;0,-3,0;-.366,5.1264,0;-1.366,3.3944,0;1,-1,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4,-5.5,0;-4,-6.5,0;-4.5,-6,0;-2,-2.5,0;-2,-3.5,0;-2.5,-3,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;-3,-6.5,0;-3,-5.5,0;-2,-6.5,0;-2,-5.5,0;-1,-6.5,0;-1,-5.5,0;.5,-6,0;0,-6.5,0;.5,-5,0;-.5,-5,0;-1,-3.5,0;-1,-2.5,0;.5,-4,0;-.5,-4,0;.5,-2,0;-.5,-2,0;-.5,-1,0;.433,4.0104,0;1.25,-1.433,0;.5,-3,0;

Duplicates CHEMBL106460_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106460_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106460_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106460_s0_p7.sdf

Formula	C₁₈H₃₃N₂O₃S
MW	357.53
InChIKey	LXKXPXMLUGCFTK-RCHUYOOKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	3.1205
PSA	79.22
MR	103.063
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.11434
PM7_Total_Energy_ev	-4086.04249
PM7_Electronic_Energy_ev	-32786.26464
PM7_Dipole_Debye	16.93165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.994
PM7_LUMO_Energy_ev	-3.635
PM7_COSMO_Area_square_ang	417.2
PM7_COSMO_Volue_cubic_ang	472.65
PM7_Electron_Affinity_ev	3.635
PM7_Ionization_Energy_ev	11.994
PM7_Energy_Gap_ev	8.359
PM7_Global_Hardness_ev	4.1795
PM7_Global_Softness_ev	0.23926306974518483
PM7_Chemical_Potential_ev	-7.8145
PM7_Electronigativity_ev	7.8145
PM7_Back_Donation_Energy_ev	-1.044875
PM7_Electrophilicity_ev	7.3054683873669095
OPENEYE_Name	(~{S})-ethyl-heptyl-[(2~{S})-2-hydroxy-2-[4-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1cc(ccc1C(C[NH+](CC)CCCCCCC)O)NS(=O)(=O)C
Canonical_SMILES	CCCCCCC[N@@H+](C[C@H](c1ccc(cc1)NS(=O)(=O)C)O)CC
InChI	1/C18H32N2O3S/c1-4-6-7-8-9-14-20(5-2)15-18(21)16-10-12-17(13-11-16)19-24(3,22)23/h10-13,18-19,21H,4-9,14-15H2,1-3H3/p+1/fC18H33N2O3S/h20H/q+1
InChI_3D	1S/C18H32N2O3S/c1-4-6-7-8-9-14-20(5-2)15-18(21)16-10-12-17(13-11-16)19-24(3,22)23/h10-13,18-19,21H,4-9,14-15H2,1-3H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:7,8,9,10,15,11,12,13,14,1,2,3,4,16,17,5,6,18,19,20,23,21,22,24/E:(10,11)(12,13)(22,23)/F:m/E:m/CRV:24.6/rA:57cCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s10;s11;s12;s13;s8;s14;;s5s17;s6;s15s16s17;;;s18;s9s19d21d22;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s23;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4,-6,0;-2,-3,0;-1.7321,4.7604,0;-3,-6,0;-2,-6,0;-1,-6,0;0,-6,0;0,-5,0;-1,-3,0;0,-4,0;0,-2,0;0,-1,0;0,3.7604,0;0,-3,0;-.366,5.1264,0;-1.366,3.3944,0;1,-1,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4,-5.5,0;-4,-6.5,0;-4.5,-6,0;-2,-2.5,0;-2,-3.5,0;-2.5,-3,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;-3,-6.5,0;-3,-5.5,0;-2,-6.5,0;-2,-5.5,0;-1,-6.5,0;-1,-5.5,0;.5,-6,0;0,-6.5,0;.5,-5,0;-.5,-5,0;-1,-3.5,0;-1,-2.5,0;.5,-4,0;-.5,-4,0;.5,-2,0;-.5,-2,0;-.5,-1,0;.433,4.0104,0;1.25,-1.433,0;.5,-3,0;
Duplicates	CHEMBL106460_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106460_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106460_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106460_s0_p7.sdf