CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13340_p7 (11078)

Formula C₂₀H₃₆NOS

MW 338.57

InChIKey BFCDFTHTSVTWOG-PXBMVNDMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 9

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.3

logP 4.5329

PSA 62.14

MR 106.034

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.39418

PM7_Total_Energy_ev -3595.89353

PM7_Electronic_Energy_ev -32299.10864

PM7_Dipole_Debye 11.58192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.994

PM7_LUMO_Energy_ev -3.649

PM7_COSMO_Area_square_ang 373.76

PM7_COSMO_Volue_cubic_ang 491.53

PM7_Electron_Affinity_ev 3.649

PM7_Ionization_Energy_ev 10.994

PM7_Energy_Gap_ev 7.345

PM7_Global_Hardness_ev 3.6725

PM7_Global_Softness_ev 0.27229407760381213

PM7_Chemical_Potential_ev -7.3215

PM7_Electronigativity_ev 7.3215

PM7_Back_Donation_Energy_ev -0.918125

PM7_Electrophilicity_ev 7.298075187202178

OPENEYE_Name [(1~{S},2~{R})-2-hydroxy-2-(4-isopropylsulfanylphenyl)-1-methyl-ethyl]-octyl-ammonium

SMILES c1cc(ccc1C(C(C)[NH2+]CCCCCCCC)O)SC(C)C

Canonical_SMILES CCCCCCCC[NH2+][C@H]([C@@H](c1ccc(cc1)SC(C)C)O)C

InChI 1/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/p+1/fC20H36NOS/h21H/q+1

InChI_3D 1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/p+1/t17-,20-/m0/s1

AuxInfo 1/1/N:7,9,10,8,11,12,13,14,15,16,1,2,3,4,17,20,19,5,6,18,21,22,23/E:(2,3)(11,12)(13,14)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7;s11;s12;s13;s14;s15;s16;s5;s8s18;s9s10;s17s19;s18;s6s20;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-9,-2,0;0,-3,0;-1.7321,4.0104,0;-.366,4.3764,0;-8,-2,0;-7,-2,0;-6,-2,0;-5,-2,0;-4,-2,0;-3,-2,0;-2,-2,0;0,-1,0;0,-2,0;-.866,3.5104,0;-1,-2,0;1,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9,-1.5,0;-9,-2.5,0;-9.5,-2,0;.5,-3,0;-.5,-3,0;0,-3.5,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-.799,4.6264,0;.067,4.1264,0;-.116,4.8094,0;-8,-2.5,0;-8,-1.5,0;-7,-2.5,0;-7,-1.5,0;-6,-2.5,0;-6,-1.5,0;-5,-2.5,0;-5,-1.5,0;-4,-1.5,0;-4,-2.5,0;-3,-1.5,0;-3,-2.5,0;-2,-1.5,0;-2,-2.5,0;-.5,-1,0;.5,-2,0;-1.116,3.0774,0;-1,-1.5,0;1.25,-1.433,0;-1,-2.5,0;

Duplicates DB13340_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13340_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13340_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13340_p7.sdf

Formula	C₂₀H₃₆NOS
MW	338.57
InChIKey	BFCDFTHTSVTWOG-PXBMVNDMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	9
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.3
logP	4.5329
PSA	62.14
MR	106.034
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.39418
PM7_Total_Energy_ev	-3595.89353
PM7_Electronic_Energy_ev	-32299.10864
PM7_Dipole_Debye	11.58192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.994
PM7_LUMO_Energy_ev	-3.649
PM7_COSMO_Area_square_ang	373.76
PM7_COSMO_Volue_cubic_ang	491.53
PM7_Electron_Affinity_ev	3.649
PM7_Ionization_Energy_ev	10.994
PM7_Energy_Gap_ev	7.345
PM7_Global_Hardness_ev	3.6725
PM7_Global_Softness_ev	0.27229407760381213
PM7_Chemical_Potential_ev	-7.3215
PM7_Electronigativity_ev	7.3215
PM7_Back_Donation_Energy_ev	-0.918125
PM7_Electrophilicity_ev	7.298075187202178
OPENEYE_Name	[(1~{S},2~{R})-2-hydroxy-2-(4-isopropylsulfanylphenyl)-1-methyl-ethyl]-octyl-ammonium
SMILES	c1cc(ccc1C(C(C)[NH2+]CCCCCCCC)O)SC(C)C
Canonical_SMILES	CCCCCCCC[NH2+][C@H]([C@@H](c1ccc(cc1)SC(C)C)O)C
InChI	1/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/p+1/fC20H36NOS/h21H/q+1
InChI_3D	1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/p+1/t17-,20-/m0/s1
AuxInfo	1/1/N:7,9,10,8,11,12,13,14,15,16,1,2,3,4,17,20,19,5,6,18,21,22,23/E:(2,3)(11,12)(13,14)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7;s11;s12;s13;s14;s15;s16;s5;s8s18;s9s10;s17s19;s18;s6s20;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-9,-2,0;0,-3,0;-1.7321,4.0104,0;-.366,4.3764,0;-8,-2,0;-7,-2,0;-6,-2,0;-5,-2,0;-4,-2,0;-3,-2,0;-2,-2,0;0,-1,0;0,-2,0;-.866,3.5104,0;-1,-2,0;1,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9,-1.5,0;-9,-2.5,0;-9.5,-2,0;.5,-3,0;-.5,-3,0;0,-3.5,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-.799,4.6264,0;.067,4.1264,0;-.116,4.8094,0;-8,-2.5,0;-8,-1.5,0;-7,-2.5,0;-7,-1.5,0;-6,-2.5,0;-6,-1.5,0;-5,-2.5,0;-5,-1.5,0;-4,-1.5,0;-4,-2.5,0;-3,-1.5,0;-3,-2.5,0;-2,-1.5,0;-2,-2.5,0;-.5,-1,0;.5,-2,0;-1.116,3.0774,0;-1,-1.5,0;1.25,-1.433,0;-1,-2.5,0;
Duplicates	DB13340_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13340_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13340_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13340_p7.sdf