CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00464_m1_s0 (481)

Formula C₁₄H₂₉O₄S

MW 293.44

InChIKey GROJOWHVXQYQGN-GVLNTWEONA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 49

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 5.2979

PSA 71.98

MR 81.0328

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.30817

PM7_Total_Energy_ev -3472.80517

PM7_Electronic_Energy_ev -25923.86814

PM7_Dipole_Debye 16.58384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.829

PM7_LUMO_Energy_ev 5.936

PM7_COSMO_Area_square_ang 343.31

PM7_COSMO_Volue_cubic_ang 389.32

PM7_Electron_Affinity_ev -5.936

PM7_Ionization_Energy_ev 5.829

PM7_Energy_Gap_ev 11.765

PM7_Global_Hardness_ev 5.8825

PM7_Global_Softness_ev 0.16999575010624735

PM7_Chemical_Potential_ev 0.0535

PM7_Electronigativity_ev -0.0535

PM7_Back_Donation_Energy_ev -1.470625

PM7_Electrophilicity_ev 0.0002432851678708032

OPENEYE_Name [(1~{S},4~{R})-4-ethyl-1-isobutyl-octyl] sulfate

SMILES CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-]

Canonical_SMILES CCCC[C@H](CC[C@H](OS(=O)(=O)O)CC(C)C)CC

InChI 1/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)/p-1/fC14H29O4S/q-1

InChI_3D 1S/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)/t13-,14+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(3,4)(15,16,17)/F:m/E:m/CRV:19.6/rA:48cCCCCCCCCCCCCCCO-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s7;;s9;;s3s4s11;s6s8s9;s10s11;;;;s14;s15d16d17s18;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;/rC:;3,3,0;8,2,0;9,1,0;0,1,0;3,2,0;1,1,0;2,1,0;4,1,0;5,1,0;7,1,0;8,1,0;3,1,0;6,1,0;6,4,0;7,3,0;5,3,0;6,2,0;6,3,0;.5,0,0;0,-.5,0;-.5,0,0;3.5,3,0;2.5,3,0;3,3.5,0;7.5,2,0;8.5,2,0;8,2.5,0;9,1.5,0;9,.5,0;9.5,1,0;0,1.5,0;-.5,1,0;2.5,2,0;3.5,2,0;1,.5,0;1,1.5,0;2,.5,0;2,1.5,0;4,1.5,0;4,.5,0;5,1.5,0;5,.5,0;7,.5,0;7,1.5,0;8,.5,0;3,.5,0;6,.5,0;

Duplicates DB00464_m1_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00464_m1_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00464_m1_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00464_m1_s0.sdf

Formula	C₁₄H₂₉O₄S
MW	293.44
InChIKey	GROJOWHVXQYQGN-GVLNTWEONA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	49
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	5.2979
PSA	71.98
MR	81.0328
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.30817
PM7_Total_Energy_ev	-3472.80517
PM7_Electronic_Energy_ev	-25923.86814
PM7_Dipole_Debye	16.58384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.829
PM7_LUMO_Energy_ev	5.936
PM7_COSMO_Area_square_ang	343.31
PM7_COSMO_Volue_cubic_ang	389.32
PM7_Electron_Affinity_ev	-5.936
PM7_Ionization_Energy_ev	5.829
PM7_Energy_Gap_ev	11.765
PM7_Global_Hardness_ev	5.8825
PM7_Global_Softness_ev	0.16999575010624735
PM7_Chemical_Potential_ev	0.0535
PM7_Electronigativity_ev	-0.0535
PM7_Back_Donation_Energy_ev	-1.470625
PM7_Electrophilicity_ev	0.0002432851678708032
OPENEYE_Name	[(1~{S},4~{R})-4-ethyl-1-isobutyl-octyl] sulfate
SMILES	CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-]
Canonical_SMILES	CCCC[C@H](CC[C@H](OS(=O)(=O)O)CC(C)C)CC
InChI	1/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)/p-1/fC14H29O4S/q-1
InChI_3D	1S/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)/t13-,14+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(3,4)(15,16,17)/F:m/E:m/CRV:19.6/rA:48cCCCCCCCCCCCCCCO-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s7;;s9;;s3s4s11;s6s8s9;s10s11;;;;s14;s15d16d17s18;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;/rC:;3,3,0;8,2,0;9,1,0;0,1,0;3,2,0;1,1,0;2,1,0;4,1,0;5,1,0;7,1,0;8,1,0;3,1,0;6,1,0;6,4,0;7,3,0;5,3,0;6,2,0;6,3,0;.5,0,0;0,-.5,0;-.5,0,0;3.5,3,0;2.5,3,0;3,3.5,0;7.5,2,0;8.5,2,0;8,2.5,0;9,1.5,0;9,.5,0;9.5,1,0;0,1.5,0;-.5,1,0;2.5,2,0;3.5,2,0;1,.5,0;1,1.5,0;2,.5,0;2,1.5,0;4,1.5,0;4,.5,0;5,1.5,0;5,.5,0;7,.5,0;7,1.5,0;8,.5,0;3,.5,0;6,.5,0;
Duplicates	DB00464_m1_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00464_m1_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00464_m1_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00464_m1_s0.sdf