CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5007_s0 (2110)

Formula C₁₃H₁₉NO₃S

MW 269.36

InChIKey WGIJTANMVWTGKB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 3.1416

PSA 65.82

MR 73.5385

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.26759

PM7_Total_Energy_ev -3101.38752

PM7_Electronic_Energy_ev -19323.81826

PM7_Dipole_Debye 2.75596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev 0.184

PM7_COSMO_Area_square_ang 312.81

PM7_COSMO_Volue_cubic_ang 328.55

PM7_Electron_Affinity_ev -0.184

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 9.063

PM7_Global_Hardness_ev 4.5315

PM7_Global_Softness_ev 0.22067747986317995

PM7_Chemical_Potential_ev -4.3475

PM7_Electronigativity_ev 4.3475

PM7_Back_Donation_Energy_ev -1.132875

PM7_Electrophilicity_ev 2.085485628379124

OPENEYE_Name ~{N},~{N}-dimethyl-1-[(~{S})-4-phenoxybutylsulfinyl]formamide

SMILES c1ccc(cc1)OCCCCS(=O)C(=O)N(C)C

Canonical_SMILES CN(C(=O)[S@@](=O)CCCCOc1ccccc1)C

InChI 1/C13H19NO3S/c1-14(2)13(15)18(16)11-7-6-10-17-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3

InChI_3D 1S/C13H19NO3S/c1-14(2)13(15)18(16)11-7-6-10-17-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3/t18-/m0/s1

AuxInfo 1/0/N:8,9,1,2,3,10,11,4,5,12,13,6,7,14,15,16,17,18/E:(1,2)(4,5)(8,9)/rA:37cCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s7s8s9;d7;;s6s12;s7s13d16;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.3301,6.5104,0;5.1962,8.0104,0;6.0622,6.5104,0;1.7321,4.0104,0;2.5981,4.5104,0;.866,3.5104,0;3.4641,5.0104,0;5.1962,7.0104,0;3.4641,7.0104,0;5.1962,5.0104,0;0,3.0104,0;4.3301,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.6962,8.0104,0;5.6962,8.0104,0;5.1962,8.5104,0;6.3122,6.9434,0;5.8122,6.0774,0;6.4952,6.2604,0;1.9821,3.5774,0;1.4821,4.4434,0;2.3481,4.9434,0;2.8481,4.0774,0;1.116,3.0774,0;.616,3.9434,0;3.2141,5.4434,0;3.7141,4.5774,0;

Duplicates ChEBI5007_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5007_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5007_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5007_s0.sdf

Formula	C₁₃H₁₉NO₃S
MW	269.36
InChIKey	WGIJTANMVWTGKB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	3.1416
PSA	65.82
MR	73.5385
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.26759
PM7_Total_Energy_ev	-3101.38752
PM7_Electronic_Energy_ev	-19323.81826
PM7_Dipole_Debye	2.75596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	0.184
PM7_COSMO_Area_square_ang	312.81
PM7_COSMO_Volue_cubic_ang	328.55
PM7_Electron_Affinity_ev	-0.184
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	9.063
PM7_Global_Hardness_ev	4.5315
PM7_Global_Softness_ev	0.22067747986317995
PM7_Chemical_Potential_ev	-4.3475
PM7_Electronigativity_ev	4.3475
PM7_Back_Donation_Energy_ev	-1.132875
PM7_Electrophilicity_ev	2.085485628379124
OPENEYE_Name	~{N},~{N}-dimethyl-1-[(~{S})-4-phenoxybutylsulfinyl]formamide
SMILES	c1ccc(cc1)OCCCCS(=O)C(=O)N(C)C
Canonical_SMILES	CN(C(=O)[S@@](=O)CCCCOc1ccccc1)C
InChI	1/C13H19NO3S/c1-14(2)13(15)18(16)11-7-6-10-17-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3
InChI_3D	1S/C13H19NO3S/c1-14(2)13(15)18(16)11-7-6-10-17-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3/t18-/m0/s1
AuxInfo	1/0/N:8,9,1,2,3,10,11,4,5,12,13,6,7,14,15,16,17,18/E:(1,2)(4,5)(8,9)/rA:37cCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s7s8s9;d7;;s6s12;s7s13d16;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.3301,6.5104,0;5.1962,8.0104,0;6.0622,6.5104,0;1.7321,4.0104,0;2.5981,4.5104,0;.866,3.5104,0;3.4641,5.0104,0;5.1962,7.0104,0;3.4641,7.0104,0;5.1962,5.0104,0;0,3.0104,0;4.3301,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.6962,8.0104,0;5.6962,8.0104,0;5.1962,8.5104,0;6.3122,6.9434,0;5.8122,6.0774,0;6.4952,6.2604,0;1.9821,3.5774,0;1.4821,4.4434,0;2.3481,4.9434,0;2.8481,4.0774,0;1.116,3.0774,0;.616,3.9434,0;3.2141,5.4434,0;3.7141,4.5774,0;
Duplicates	ChEBI5007_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5007_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5007_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5007_s0.sdf