CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189229 (2531290)

Formula C₁₄H₁₀ClNO₅S

MW 339.75

InChIKey CAJCUFIUEGRPII-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 2.2976

PSA 89.13

MR 81.353

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.40956

PM7_Total_Energy_ev -3959.2734

PM7_Electronic_Energy_ev -27718.28623

PM7_Dipole_Debye 4.36947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.435

PM7_LUMO_Energy_ev -1.604

PM7_COSMO_Area_square_ang 289.66

PM7_COSMO_Volue_cubic_ang 345.67

PM7_Electron_Affinity_ev 1.604

PM7_Ionization_Energy_ev 10.435

PM7_Energy_Gap_ev 8.831

PM7_Global_Hardness_ev 4.4155

PM7_Global_Softness_ev 0.22647491790284227

PM7_Chemical_Potential_ev -6.0195

PM7_Electronigativity_ev 6.0195

PM7_Back_Donation_Energy_ev -1.103875

PM7_Electrophilicity_ev 4.10308914618956

OPENEYE_Name 4-(4-chlorophenyl)sulfonyl-1-oxa-4-azaspiro[4.5]deca-6,9-diene-3,8-dione

SMILES c1cc(ccc1S(=O)(=O)N2C(=O)COC23C=CC(=O)C=C3)Cl

Canonical_SMILES O=C1CO[C@@]2(N1S(=O)(=O)c1ccc(cc1)Cl)C=CC(=O)C=C2

InChI 1/C14H10ClNO5S/c15-10-1-3-12(4-2-10)22(19,20)16-13(18)9-21-14(16)7-5-11(17)6-8-14/h1-8H,9H2

InChI_3D 1S/C14H10ClNO5S/c15-10-1-3-12(4-2-10)22(19,20)16-13(18)9-21-14(16)7-5-11(17)6-8-14/h1-8H,9H2

AuxInfo 1/0/N:3,4,1,2,7,8,9,10,13,6,11,5,12,14,22,15,16,17,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:22.6/rA:32nCCCCCCCCCCCCCCNOOOOOSClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;;s12;s9s10;s12s14;d11;d12;;;s13s14;s5s15d18d19;s6;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;/rC:2.4556,-4.1757,0;.8028,-3.6479,0;2.1498,-5.1333,0;.497,-4.6055,0;1.7805,-3.4379,0;1.169,-5.353,0;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;;3.575,-.5016,0;3.57,.5074,0;2.0197,-.0049,0;2.617,-.8182,0;-1,-.0014,0;4.3869,-1.0853,0;1.1321,-2.1811,0;3.0373,-2.7895,0;2.6088,.8144,0;2.0847,-2.4853,0;.8648,-6.3056,0;2.9439,-4.0685,0;.4669,-3.2776,0;2.4873,-5.5021,0;.0082,-4.7105,0;.2583,-1.3026,0;.2577,1.3079,0;1.7655,-1.3025,0;1.7671,1.3071,0;3.6715,.997,0;4.0675,.4576,0;

Duplicates CHEMBL5189229

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189229.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189229.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189229.sdf

Formula	C₁₄H₁₀ClNO₅S
MW	339.75
InChIKey	CAJCUFIUEGRPII-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	2.2976
PSA	89.13
MR	81.353
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.40956
PM7_Total_Energy_ev	-3959.2734
PM7_Electronic_Energy_ev	-27718.28623
PM7_Dipole_Debye	4.36947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.435
PM7_LUMO_Energy_ev	-1.604
PM7_COSMO_Area_square_ang	289.66
PM7_COSMO_Volue_cubic_ang	345.67
PM7_Electron_Affinity_ev	1.604
PM7_Ionization_Energy_ev	10.435
PM7_Energy_Gap_ev	8.831
PM7_Global_Hardness_ev	4.4155
PM7_Global_Softness_ev	0.22647491790284227
PM7_Chemical_Potential_ev	-6.0195
PM7_Electronigativity_ev	6.0195
PM7_Back_Donation_Energy_ev	-1.103875
PM7_Electrophilicity_ev	4.10308914618956
OPENEYE_Name	4-(4-chlorophenyl)sulfonyl-1-oxa-4-azaspiro[4.5]deca-6,9-diene-3,8-dione
SMILES	c1cc(ccc1S(=O)(=O)N2C(=O)COC23C=CC(=O)C=C3)Cl
Canonical_SMILES	O=C1CO[C@@]2(N1S(=O)(=O)c1ccc(cc1)Cl)C=CC(=O)C=C2
InChI	1/C14H10ClNO5S/c15-10-1-3-12(4-2-10)22(19,20)16-13(18)9-21-14(16)7-5-11(17)6-8-14/h1-8H,9H2
InChI_3D	1S/C14H10ClNO5S/c15-10-1-3-12(4-2-10)22(19,20)16-13(18)9-21-14(16)7-5-11(17)6-8-14/h1-8H,9H2
AuxInfo	1/0/N:3,4,1,2,7,8,9,10,13,6,11,5,12,14,22,15,16,17,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:22.6/rA:32nCCCCCCCCCCCCCCNOOOOOSClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;;s12;s9s10;s12s14;d11;d12;;;s13s14;s5s15d18d19;s6;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;/rC:2.4556,-4.1757,0;.8028,-3.6479,0;2.1498,-5.1333,0;.497,-4.6055,0;1.7805,-3.4379,0;1.169,-5.353,0;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;;3.575,-.5016,0;3.57,.5074,0;2.0197,-.0049,0;2.617,-.8182,0;-1,-.0014,0;4.3869,-1.0853,0;1.1321,-2.1811,0;3.0373,-2.7895,0;2.6088,.8144,0;2.0847,-2.4853,0;.8648,-6.3056,0;2.9439,-4.0685,0;.4669,-3.2776,0;2.4873,-5.5021,0;.0082,-4.7105,0;.2583,-1.3026,0;.2577,1.3079,0;1.7655,-1.3025,0;1.7671,1.3071,0;3.6715,.997,0;4.0675,.4576,0;
Duplicates	CHEMBL5189229
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189229.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189229.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189229.sdf