CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104976 (5167)

Formula C₁₁H₁₂BrNO₄S

MW 334.18

InChIKey OXNIGGOSWLLDQN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

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 1.17

logP 2.2136

PSA 63.99

MR 71.217

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.33595

PM7_Total_Energy_ev -3277.54506

PM7_Electronic_Energy_ev -20773.03646

PM7_Dipole_Debye 3.99791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.054

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 276.99

PM7_COSMO_Volue_cubic_ang 308.39

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 10.054

PM7_Energy_Gap_ev 9.081

PM7_Global_Hardness_ev 4.5405

PM7_Global_Softness_ev 0.22024006166721727

PM7_Chemical_Potential_ev -5.5135

PM7_Electronigativity_ev 5.5135

PM7_Back_Donation_Energy_ev -1.135125

PM7_Electrophilicity_ev 3.3475038266710713

OPENEYE_Name (1~{R},7~{S})-8-(4-bromophenyl)sulfonyl-3,5-dioxa-8-azabicyclo[5.1.0]octane

SMILES c1cc(ccc1S(=O)(=O)N2C3C2COCOC3)Br

Canonical_SMILES Brc1ccc(cc1)S(=O)(=O)N1[C@@H]2[C@H]1COCOC2

InChI 1/C11H12BrNO4S/c12-8-1-3-9(4-2-8)18(14,15)13-10-5-16-7-17-6-11(10)13/h1-4,10-11H,5-7H2

InChI_3D 1S/C11H12BrNO4S/c12-8-1-3-9(4-2-8)18(14,15)13-10-5-16-7-17-6-11(10)13/h1-4,10-11H,5-7H2/t10-,11+,13+

AuxInfo 1/0/N:3,4,1,2,7,8,9,6,5,10,11,18,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(10,11)(14,15)(16,17)/CRV:18.6/rA:30cCCCCCCCCCCCNOOOOSBrHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8s10;s10s11;;;s7s9;s8s9;s5s12d13d14;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;/rC:5.5629,.8594,0;5.5573,-.8756,0;6.5681,.8561,0;6.5625,-.8789,0;5.0626,-.0065,0;7.073,-.013,0;1.4085,-1.124,0;1.4134,1.1294,0;;2.195,-.4972,0;2.1981,.5029,0;3.0626,0,0;4.0594,-1.0032,0;4.0658,.9968,0;.4312,-.9044,0;.4335,.9059,0;4.0626,-.0032,0;8.073,-.0162,0;5.3137,1.2929,0;5.3052,-1.3074,0;6.8182,1.2891,0;6.8098,-1.3134,0;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;

Duplicates CHEMBL104976

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104976.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104976.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104976.sdf

Formula	C₁₁H₁₂BrNO₄S
MW	334.18
InChIKey	OXNIGGOSWLLDQN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
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	1.17
logP	2.2136
PSA	63.99
MR	71.217
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.33595
PM7_Total_Energy_ev	-3277.54506
PM7_Electronic_Energy_ev	-20773.03646
PM7_Dipole_Debye	3.99791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.054
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	276.99
PM7_COSMO_Volue_cubic_ang	308.39
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	10.054
PM7_Energy_Gap_ev	9.081
PM7_Global_Hardness_ev	4.5405
PM7_Global_Softness_ev	0.22024006166721727
PM7_Chemical_Potential_ev	-5.5135
PM7_Electronigativity_ev	5.5135
PM7_Back_Donation_Energy_ev	-1.135125
PM7_Electrophilicity_ev	3.3475038266710713
OPENEYE_Name	(1~{R},7~{S})-8-(4-bromophenyl)sulfonyl-3,5-dioxa-8-azabicyclo[5.1.0]octane
SMILES	c1cc(ccc1S(=O)(=O)N2C3C2COCOC3)Br
Canonical_SMILES	Brc1ccc(cc1)S(=O)(=O)N1[C@@H]2[C@H]1COCOC2
InChI	1/C11H12BrNO4S/c12-8-1-3-9(4-2-8)18(14,15)13-10-5-16-7-17-6-11(10)13/h1-4,10-11H,5-7H2
InChI_3D	1S/C11H12BrNO4S/c12-8-1-3-9(4-2-8)18(14,15)13-10-5-16-7-17-6-11(10)13/h1-4,10-11H,5-7H2/t10-,11+,13+
AuxInfo	1/0/N:3,4,1,2,7,8,9,6,5,10,11,18,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(10,11)(14,15)(16,17)/CRV:18.6/rA:30cCCCCCCCCCCCNOOOOSBrHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8s10;s10s11;;;s7s9;s8s9;s5s12d13d14;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;/rC:5.5629,.8594,0;5.5573,-.8756,0;6.5681,.8561,0;6.5625,-.8789,0;5.0626,-.0065,0;7.073,-.013,0;1.4085,-1.124,0;1.4134,1.1294,0;;2.195,-.4972,0;2.1981,.5029,0;3.0626,0,0;4.0594,-1.0032,0;4.0658,.9968,0;.4312,-.9044,0;.4335,.9059,0;4.0626,-.0032,0;8.073,-.0162,0;5.3137,1.2929,0;5.3052,-1.3074,0;6.8182,1.2891,0;6.8098,-1.3134,0;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;
Duplicates	CHEMBL104976
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104976.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104976.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104976.sdf