CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13695_s0 (11478)

Formula C₁₈H₃₀NO₃S

MW 340.5

InChIKey NEMLPWNINZELKP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.1555

PSA 74.77

MR 94.3662

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.34718

PM7_Total_Energy_ev -3858.19533

PM7_Electronic_Energy_ev -32393.65035

PM7_Dipole_Debye 19.86482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.276

PM7_LUMO_Energy_ev -4.099

PM7_COSMO_Area_square_ang 365.7

PM7_COSMO_Volue_cubic_ang 439.76

PM7_Electron_Affinity_ev 4.099

PM7_Ionization_Energy_ev 11.276

PM7_Energy_Gap_ev 7.177

PM7_Global_Hardness_ev 3.5885

PM7_Global_Softness_ev 0.2786679671171799

PM7_Chemical_Potential_ev -7.6875

PM7_Electronigativity_ev 7.6875

PM7_Back_Donation_Energy_ev -0.897125

PM7_Electrophilicity_ev 8.2343118642887

OPENEYE_Name 2-[(2~{R})-2-cyclopentyl-2-hydroxy-2-(2-thienyl)acetyl]oxyethyl-diethyl-methyl-ammonium

SMILES c1cc(sc1)C(C(=O)OCC[N+](C)(CC)CC)(C2CCCC2)O

Canonical_SMILES CC[N+](CCOC(=O)[C@@](c1cccs1)(C1CCCC1)O)(CC)C

InChI 1/C18H30NO3S/c1-4-19(3,5-2)12-13-22-17(20)18(21,15-9-6-7-10-15)16-11-8-14-23-16/h8,11,14-15,21H,4-7,9-10,12-13H2,1-3H3/q+1

InChI_3D 1S/C18H30NO3S/c1-4-19(3,5-2)12-13-22-17(20)18(21,15-9-6-7-10-15)16-11-8-14-23-16/h8,11,14-15,21H,4-7,9-10,12-13H2,1-3H3/q+1/t18-/m0/s1

AuxInfo 1/0/N:11,12,13,14,15,6,7,1,8,9,2,16,17,3,10,4,5,18,19,20,21,22,23/E:(1,2)(4,5)(6,7)(9,10)/CRV:19+1/rA:53cCCCCCCCCCCCCCCCCCCN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s6;s6;s7;s8s9;;;;s11;s12;;s16;s4s5s10;s13s14s15s16;d5;s18;s5s17;s3s4;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.9571,2.211,0;5.1303,.7136,0;5.5405,1.6274,0;4.1345,.819,0;4.7948,2.3003,0;3.9299,1.7979,0;-1.8468,4.6594,0;1.9592,5.8901,0;-.2515,6.2262,0;-.8953,4.967,0;1.0077,5.5824,0;.3639,4.3232,0;.6716,3.3717,0;2.2648,1.2595,0;.0562,5.2747,0;2.6273,2.9532,0;2.5725,.308,0;.9792,2.4203,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;5.6055,.558,0;5.0256,.2247,0;5.8351,2.0314,0;5.9729,1.3763,0;4.1336,.319,0;3.6371,.768,0;4.5004,2.7045,0;5.1663,2.635,0;3.7262,2.2546,0;-1.6929,4.1836,0;-2.0006,5.1351,0;-2.3225,4.5055,0;1.8053,6.3658,0;2.113,5.4143,0;2.4349,6.0439,0;.2243,6.3801,0;-.7272,6.0724,0;-.4053,6.702,0;-1.0491,5.4428,0;-.7414,4.4913,0;1.1615,5.1067,0;.8538,6.0581,0;.8396,4.4771,0;-.1119,4.1694,0;1.1473,3.5256,0;.1958,3.2179,0;2.2374,-.0631,0;

Duplicates DB13695_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13695_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13695_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13695_s0.sdf

Formula	C₁₈H₃₀NO₃S
MW	340.5
InChIKey	NEMLPWNINZELKP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.1555
PSA	74.77
MR	94.3662
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.34718
PM7_Total_Energy_ev	-3858.19533
PM7_Electronic_Energy_ev	-32393.65035
PM7_Dipole_Debye	19.86482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.276
PM7_LUMO_Energy_ev	-4.099
PM7_COSMO_Area_square_ang	365.7
PM7_COSMO_Volue_cubic_ang	439.76
PM7_Electron_Affinity_ev	4.099
PM7_Ionization_Energy_ev	11.276
PM7_Energy_Gap_ev	7.177
PM7_Global_Hardness_ev	3.5885
PM7_Global_Softness_ev	0.2786679671171799
PM7_Chemical_Potential_ev	-7.6875
PM7_Electronigativity_ev	7.6875
PM7_Back_Donation_Energy_ev	-0.897125
PM7_Electrophilicity_ev	8.2343118642887
OPENEYE_Name	2-[(2~{R})-2-cyclopentyl-2-hydroxy-2-(2-thienyl)acetyl]oxyethyl-diethyl-methyl-ammonium
SMILES	c1cc(sc1)C(C(=O)OCC[N+](C)(CC)CC)(C2CCCC2)O
Canonical_SMILES	CC[N+](CCOC(=O)[C@@](c1cccs1)(C1CCCC1)O)(CC)C
InChI	1/C18H30NO3S/c1-4-19(3,5-2)12-13-22-17(20)18(21,15-9-6-7-10-15)16-11-8-14-23-16/h8,11,14-15,21H,4-7,9-10,12-13H2,1-3H3/q+1
InChI_3D	1S/C18H30NO3S/c1-4-19(3,5-2)12-13-22-17(20)18(21,15-9-6-7-10-15)16-11-8-14-23-16/h8,11,14-15,21H,4-7,9-10,12-13H2,1-3H3/q+1/t18-/m0/s1
AuxInfo	1/0/N:11,12,13,14,15,6,7,1,8,9,2,16,17,3,10,4,5,18,19,20,21,22,23/E:(1,2)(4,5)(6,7)(9,10)/CRV:19+1/rA:53cCCCCCCCCCCCCCCCCCCN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s6;s6;s7;s8s9;;;;s11;s12;;s16;s4s5s10;s13s14s15s16;d5;s18;s5s17;s3s4;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.9571,2.211,0;5.1303,.7136,0;5.5405,1.6274,0;4.1345,.819,0;4.7948,2.3003,0;3.9299,1.7979,0;-1.8468,4.6594,0;1.9592,5.8901,0;-.2515,6.2262,0;-.8953,4.967,0;1.0077,5.5824,0;.3639,4.3232,0;.6716,3.3717,0;2.2648,1.2595,0;.0562,5.2747,0;2.6273,2.9532,0;2.5725,.308,0;.9792,2.4203,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;5.6055,.558,0;5.0256,.2247,0;5.8351,2.0314,0;5.9729,1.3763,0;4.1336,.319,0;3.6371,.768,0;4.5004,2.7045,0;5.1663,2.635,0;3.7262,2.2546,0;-1.6929,4.1836,0;-2.0006,5.1351,0;-2.3225,4.5055,0;1.8053,6.3658,0;2.113,5.4143,0;2.4349,6.0439,0;.2243,6.3801,0;-.7272,6.0724,0;-.4053,6.702,0;-1.0491,5.4428,0;-.7414,4.4913,0;1.1615,5.1067,0;.8538,6.0581,0;.8396,4.4771,0;-.1119,4.1694,0;1.1473,3.5256,0;.1958,3.2179,0;2.2374,-.0631,0;
Duplicates	DB13695_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13695_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13695_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13695_s0.sdf