CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107442 (7942)

Formula C₁₃H₁₉NO₃S

MW 269.36

InChIKey ORNAUUAPMPMJDQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 2.7475

PSA 88.77

MR 71.8724

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.36413

PM7_Total_Energy_ev -3102.4428

PM7_Electronic_Energy_ev -22068.28976

PM7_Dipole_Debye 5.08395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -0.189

PM7_COSMO_Area_square_ang 270.46

PM7_COSMO_Volue_cubic_ang 317.26

PM7_Electron_Affinity_ev 0.189

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 9.032

PM7_Global_Hardness_ev 4.516

PM7_Global_Softness_ev 0.22143489813994685

PM7_Chemical_Potential_ev -4.705

PM7_Electronigativity_ev 4.705

PM7_Back_Donation_Energy_ev -1.129

PM7_Electrophilicity_ev 2.4509549379982287

OPENEYE_Name (2~{R},3~{S})-3-amino-4,4-dimethyl-2-methylsulfonyl-tetralin-6-ol

SMILES c1cc(cc2c1CC(C(C2(C)C)N)S(=O)(=O)C)O

Canonical_SMILES Oc1ccc2c(c1)C(C)(C)[C@@H]([C@@H](C2)S(=O)(=O)C)N

InChI 1/C13H19NO3S/c1-13(2)10-7-9(15)5-4-8(10)6-11(12(13)14)18(3,16)17/h4-5,7,11-12,15H,6,14H2,1-3H3

InChI_3D 1S/C13H19NO3S/c1-13(2)10-7-9(15)5-4-8(10)6-11(12(13)14)18(3,16)17/h4-5,7,11-12,15H,6,14H2,1-3H3/t11-,12-/m1/s1

AuxInfo 1/0/N:11,12,13,1,2,7,3,4,6,5,9,8,10,14,17,15,16,18/E:(1,2)(16,17)/CRV:18.6/rA:37cCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s7s8;s5s8;s10;s10;;s8;;;s6;s9s13d15d16;s1;s2;s3;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;/rC:.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;3.7279,-1.8401,0;1.9613,-1.2652,0;4.4142,3.592,0;5.1981,.3067,0;5.0118,2.3102,0;3.1325,2.9944,0;-.8653,-.5012,0;4.0722,2.6523,0;.8679,2.0135,0;-.4337,1.2544,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;3.6455,-.4677,0;3.966,.9214,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;4.8841,3.4209,0;3.9444,3.763,0;4.5853,4.0618,0;5.369,.7766,0;5.5196,-.0762,0;-.8646,-1.0012,0;

Duplicates CHEMBL107442

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107442.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107442.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107442.sdf

Formula	C₁₃H₁₉NO₃S
MW	269.36
InChIKey	ORNAUUAPMPMJDQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	2.7475
PSA	88.77
MR	71.8724
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.36413
PM7_Total_Energy_ev	-3102.4428
PM7_Electronic_Energy_ev	-22068.28976
PM7_Dipole_Debye	5.08395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-0.189
PM7_COSMO_Area_square_ang	270.46
PM7_COSMO_Volue_cubic_ang	317.26
PM7_Electron_Affinity_ev	0.189
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	9.032
PM7_Global_Hardness_ev	4.516
PM7_Global_Softness_ev	0.22143489813994685
PM7_Chemical_Potential_ev	-4.705
PM7_Electronigativity_ev	4.705
PM7_Back_Donation_Energy_ev	-1.129
PM7_Electrophilicity_ev	2.4509549379982287
OPENEYE_Name	(2~{R},3~{S})-3-amino-4,4-dimethyl-2-methylsulfonyl-tetralin-6-ol
SMILES	c1cc(cc2c1CC(C(C2(C)C)N)S(=O)(=O)C)O
Canonical_SMILES	Oc1ccc2c(c1)C(C)(C)[C@@H]([C@@H](C2)S(=O)(=O)C)N
InChI	1/C13H19NO3S/c1-13(2)10-7-9(15)5-4-8(10)6-11(12(13)14)18(3,16)17/h4-5,7,11-12,15H,6,14H2,1-3H3
InChI_3D	1S/C13H19NO3S/c1-13(2)10-7-9(15)5-4-8(10)6-11(12(13)14)18(3,16)17/h4-5,7,11-12,15H,6,14H2,1-3H3/t11-,12-/m1/s1
AuxInfo	1/0/N:11,12,13,1,2,7,3,4,6,5,9,8,10,14,17,15,16,18/E:(1,2)(16,17)/CRV:18.6/rA:37cCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s7s8;s5s8;s10;s10;;s8;;;s6;s9s13d15d16;s1;s2;s3;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;/rC:.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;3.7279,-1.8401,0;1.9613,-1.2652,0;4.4142,3.592,0;5.1981,.3067,0;5.0118,2.3102,0;3.1325,2.9944,0;-.8653,-.5012,0;4.0722,2.6523,0;.8679,2.0135,0;-.4337,1.2544,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;3.6455,-.4677,0;3.966,.9214,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;4.8841,3.4209,0;3.9444,3.763,0;4.5853,4.0618,0;5.369,.7766,0;5.5196,-.0762,0;-.8646,-1.0012,0;
Duplicates	CHEMBL107442
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107442.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107442.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107442.sdf