CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103296 (3401)

Formula C₁₂H₁₅NO₄S

MW 269.31

InChIKey RBCNUJYRKCHXFR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 1.7595

PSA 63.99

MR 68.483

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.31776

PM7_Total_Energy_ev -3218.77931

PM7_Electronic_Energy_ev -20971.18517

PM7_Dipole_Debye 5.94292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.077

PM7_LUMO_Energy_ev -0.453

PM7_COSMO_Area_square_ang 270.85

PM7_COSMO_Volue_cubic_ang 299.08

PM7_Electron_Affinity_ev 0.453

PM7_Ionization_Energy_ev 10.077

PM7_Energy_Gap_ev 9.624

PM7_Global_Hardness_ev 4.812

PM7_Global_Softness_ev 0.20781379883624274

PM7_Chemical_Potential_ev -5.265

PM7_Electronigativity_ev 5.265

PM7_Back_Donation_Energy_ev -1.203

PM7_Electrophilicity_ev 2.8803226309226932

OPENEYE_Name (1~{R},7~{S})-8-(p-tolylsulfonyl)-3,5-dioxa-8-azabicyclo[5.1.0]octane

SMILES c1cc(ccc1C)S(=O)(=O)N2C3C2COCOC3

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)N1[C@@H]2[C@H]1COCOC2

InChI 1/C12H15NO4S/c1-9-2-4-10(5-3-9)18(14,15)13-11-6-16-8-17-7-12(11)13/h2-5,11-12H,6-8H2,1H3

InChI_3D 1S/C12H15NO4S/c1-9-2-4-10(5-3-9)18(14,15)13-11-6-16-8-17-7-12(11)13/h2-5,11-12H,6-8H2,1H3/t11-,12+,13+

AuxInfo 1/0/N:12,1,2,3,4,7,8,9,5,6,10,11,13,14,15,16,17,18/E:(2,3)(4,5)(6,7)(11,12)(14,15)(16,17)/CRV:18.6/rA:33cCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8s10;s5;s10s11;;;s7s9;s8s9;s6s13d14d15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;/rC:6.5727,-.8789,0;6.5783,.8561,0;5.5675,-.8756,0;5.5731,.8594,0;7.073,-.013,0;5.0626,-.0065,0;1.4085,-1.124,0;1.4134,1.1294,0;;2.195,-.4972,0;2.1981,.5029,0;8.073,-.0162,0;3.0626,0,0;4.0594,-1.0032,0;4.0658,.9968,0;.4312,-.9044,0;.4335,.9059,0;4.0626,-.0032,0;6.8219,-1.3123,0;6.8303,1.2879,0;5.3173,-1.3086,0;5.3258,1.2939,0;1.7997,-1.4354,0;1.1925,-1.5749,0;1.1966,1.5799,0;1.8044,1.441,0;-.3915,-.3111,0;-.391,.3116,0;1.7449,-.2795,0;2.4806,.9155,0;8.0746,.4837,0;8.0714,-.5162,0;8.573,-.0179,0;

Duplicates CHEMBL103296

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103296.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103296.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103296.sdf

Formula	C₁₂H₁₅NO₄S
MW	269.31
InChIKey	RBCNUJYRKCHXFR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	1.7595
PSA	63.99
MR	68.483
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.31776
PM7_Total_Energy_ev	-3218.77931
PM7_Electronic_Energy_ev	-20971.18517
PM7_Dipole_Debye	5.94292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.077
PM7_LUMO_Energy_ev	-0.453
PM7_COSMO_Area_square_ang	270.85
PM7_COSMO_Volue_cubic_ang	299.08
PM7_Electron_Affinity_ev	0.453
PM7_Ionization_Energy_ev	10.077
PM7_Energy_Gap_ev	9.624
PM7_Global_Hardness_ev	4.812
PM7_Global_Softness_ev	0.20781379883624274
PM7_Chemical_Potential_ev	-5.265
PM7_Electronigativity_ev	5.265
PM7_Back_Donation_Energy_ev	-1.203
PM7_Electrophilicity_ev	2.8803226309226932
OPENEYE_Name	(1~{R},7~{S})-8-(p-tolylsulfonyl)-3,5-dioxa-8-azabicyclo[5.1.0]octane
SMILES	c1cc(ccc1C)S(=O)(=O)N2C3C2COCOC3
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)N1[C@@H]2[C@H]1COCOC2
InChI	1/C12H15NO4S/c1-9-2-4-10(5-3-9)18(14,15)13-11-6-16-8-17-7-12(11)13/h2-5,11-12H,6-8H2,1H3
InChI_3D	1S/C12H15NO4S/c1-9-2-4-10(5-3-9)18(14,15)13-11-6-16-8-17-7-12(11)13/h2-5,11-12H,6-8H2,1H3/t11-,12+,13+
AuxInfo	1/0/N:12,1,2,3,4,7,8,9,5,6,10,11,13,14,15,16,17,18/E:(2,3)(4,5)(6,7)(11,12)(14,15)(16,17)/CRV:18.6/rA:33cCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8s10;s5;s10s11;;;s7s9;s8s9;s6s13d14d15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;/rC:6.5727,-.8789,0;6.5783,.8561,0;5.5675,-.8756,0;5.5731,.8594,0;7.073,-.013,0;5.0626,-.0065,0;1.4085,-1.124,0;1.4134,1.1294,0;;2.195,-.4972,0;2.1981,.5029,0;8.073,-.0162,0;3.0626,0,0;4.0594,-1.0032,0;4.0658,.9968,0;.4312,-.9044,0;.4335,.9059,0;4.0626,-.0032,0;6.8219,-1.3123,0;6.8303,1.2879,0;5.3173,-1.3086,0;5.3258,1.2939,0;1.7997,-1.4354,0;1.1925,-1.5749,0;1.1966,1.5799,0;1.8044,1.441,0;-.3915,-.3111,0;-.391,.3116,0;1.7449,-.2795,0;2.4806,.9155,0;8.0746,.4837,0;8.0714,-.5162,0;8.573,-.0179,0;
Duplicates	CHEMBL103296
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103296.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103296.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103296.sdf