CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34637 (11132)

Formula C₁₅H₂₀N₂O₄S

MW 324.39

InChIKey HVSJHHXUORMCGK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 2.49358

PSA 99.01

MR 82.4028

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.61244

PM7_Total_Energy_ev -3842.43826

PM7_Electronic_Energy_ev -29686.01282

PM7_Dipole_Debye 3.05199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.674

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 316.82

PM7_COSMO_Volue_cubic_ang 374.98

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 9.674

PM7_Energy_Gap_ev 8.866

PM7_Global_Hardness_ev 4.433

PM7_Global_Softness_ev 0.22558087074216107

PM7_Chemical_Potential_ev -5.241

PM7_Electronigativity_ev 5.241

PM7_Back_Donation_Energy_ev -1.10825

PM7_Electrophilicity_ev 3.098136814798105

OPENEYE_Name ~{N}-[(3~{R},4~{S})-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]-~{N}-methyl-ethanesulfonamide

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)N(C)S(=O)(=O)CC

Canonical_SMILES CCS(=O)(=O)N([C@@H]1[C@@H](O)C(C)(C)Oc2c1cc(cc2)C#N)C

InChI 1/C15H20N2O4S/c1-5-22(19,20)17(4)13-11-8-10(9-16)6-7-12(11)21-15(2,3)14(13)18/h6-8,13-14,18H,5H2,1-4H3

InChI_3D 1S/C15H20N2O4S/c1-5-22(19,20)17(4)13-11-8-10(9-16)6-7-12(11)21-15(2,3)14(13)18/h6-8,13-14,18H,5H2,1-4H3/t13-,14+/m0/s1

AuxInfo 1/0/N:13,11,12,14,15,2,3,4,1,5,6,7,8,9,10,16,17,21,18,19,20,22/E:(2,3)(19,20)/CRV:22.6/rA:42cCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;s6;s8;s9;s10;s10;;;s13;t1;s8s14;;;s7s10;s9;s15s17d18d19;s2;s3;s4;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s21;/rC:-.8653,-.5013,0;0,1.0057,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;2.6882,-4.6631,0;4.7086,-1.6768,0;3.0332,-3.7246,0;-1.7306,-1.0025,0;3.7232,-1.8474,0;2.4396,-2.4409,0;4.3168,-3.131,0;2.6052,1.5109,0;5.2002,.2965,0;3.3782,-2.786,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;2.2803,-.8855,0;3.6456,-.474,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;4.3741,.3356,0;4.5497,1.32,0;4.9541,.74,0;3.1575,-4.8357,0;2.2189,-4.4906,0;2.5157,-5.1324,0;4.6233,-1.1842,0;4.7938,-2.1695,0;5.2012,-1.5916,0;2.5639,-3.552,0;3.5025,-3.8971,0;5.5207,-.0873,0;

Duplicates ChEBI34637;ChEBI34781_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34637.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34637.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34637.sdf

Formula	C₁₅H₂₀N₂O₄S
MW	324.39
InChIKey	HVSJHHXUORMCGK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	2.49358
PSA	99.01
MR	82.4028
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.61244
PM7_Total_Energy_ev	-3842.43826
PM7_Electronic_Energy_ev	-29686.01282
PM7_Dipole_Debye	3.05199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.674
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	316.82
PM7_COSMO_Volue_cubic_ang	374.98
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	9.674
PM7_Energy_Gap_ev	8.866
PM7_Global_Hardness_ev	4.433
PM7_Global_Softness_ev	0.22558087074216107
PM7_Chemical_Potential_ev	-5.241
PM7_Electronigativity_ev	5.241
PM7_Back_Donation_Energy_ev	-1.10825
PM7_Electrophilicity_ev	3.098136814798105
OPENEYE_Name	~{N}-[(3~{R},4~{S})-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]-~{N}-methyl-ethanesulfonamide
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)N(C)S(=O)(=O)CC
Canonical_SMILES	CCS(=O)(=O)N([C@@H]1[C@@H](O)C(C)(C)Oc2c1cc(cc2)C#N)C
InChI	1/C15H20N2O4S/c1-5-22(19,20)17(4)13-11-8-10(9-16)6-7-12(11)21-15(2,3)14(13)18/h6-8,13-14,18H,5H2,1-4H3
InChI_3D	1S/C15H20N2O4S/c1-5-22(19,20)17(4)13-11-8-10(9-16)6-7-12(11)21-15(2,3)14(13)18/h6-8,13-14,18H,5H2,1-4H3/t13-,14+/m0/s1
AuxInfo	1/0/N:13,11,12,14,15,2,3,4,1,5,6,7,8,9,10,16,17,21,18,19,20,22/E:(2,3)(19,20)/CRV:22.6/rA:42cCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;s6;s8;s9;s10;s10;;;s13;t1;s8s14;;;s7s10;s9;s15s17d18d19;s2;s3;s4;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s21;/rC:-.8653,-.5013,0;0,1.0057,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;2.6882,-4.6631,0;4.7086,-1.6768,0;3.0332,-3.7246,0;-1.7306,-1.0025,0;3.7232,-1.8474,0;2.4396,-2.4409,0;4.3168,-3.131,0;2.6052,1.5109,0;5.2002,.2965,0;3.3782,-2.786,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;2.2803,-.8855,0;3.6456,-.474,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;4.3741,.3356,0;4.5497,1.32,0;4.9541,.74,0;3.1575,-4.8357,0;2.2189,-4.4906,0;2.5157,-5.1324,0;4.6233,-1.1842,0;4.7938,-2.1695,0;5.2012,-1.5916,0;2.5639,-3.552,0;3.5025,-3.8971,0;5.5207,-.0873,0;
Duplicates	ChEBI34637;ChEBI34781_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34637.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34637.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34637.sdf