CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111852 (12943)

Formula C₁₆H₁₅Cl₂NO₅S

MW 404.26

InChIKey DPEXKEHQZLDJCZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 4.5166

PSA 89.13

MR 97.4705

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.83494

PM7_Total_Energy_ev -4540.62208

PM7_Electronic_Energy_ev -33783.69227

PM7_Dipole_Debye 5.83919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.068

PM7_LUMO_Energy_ev -1.046

PM7_COSMO_Area_square_ang 357.92

PM7_COSMO_Volue_cubic_ang 422.24

PM7_Electron_Affinity_ev 1.046

PM7_Ionization_Energy_ev 10.068

PM7_Energy_Gap_ev 9.022

PM7_Global_Hardness_ev 4.511

PM7_Global_Softness_ev 0.22168033695411218

PM7_Chemical_Potential_ev -5.557

PM7_Electronigativity_ev 5.557

PM7_Back_Donation_Energy_ev -1.12775

PM7_Electrophilicity_ev 3.422772001773443

OPENEYE_Name (1,1,3-trioxo-5,6,7,8-tetrahydro-4~{H}-cyclohepta[d]isothiazol-2-yl)methyl 2,6-dichlorobenzoate

SMILES c1cc(c(c(c1)Cl)C(=O)OCN2C(=O)C3=C(S2(=O)=O)CCCCC3)Cl

Canonical_SMILES O=C(c1c(Cl)cccc1Cl)OCN1C(=O)C2=C(S1(=O)=O)CCCCC2

InChI 1/C16H15Cl2NO5S/c17-11-6-4-7-12(18)14(11)16(21)24-9-19-15(20)10-5-2-1-3-8-13(10)25(19,22)23/h4,6-7H,1-3,5,8-9H2

InChI_3D 1S/C16H15Cl2NO5S/c17-11-6-4-7-12(18)14(11)16(21)24-9-19-15(20)10-5-2-1-3-8-13(10)25(19,22)23/h4,6-7H,1-3,5,8-9H2

AuxInfo 1/0/N:15,13,14,1,11,2,3,12,16,7,5,6,8,4,9,10,24,25,17,18,19,20,21,22,23/E:(6,7)(11,12)(17,18)(22,23)/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCNOOOOOSClClHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;s4;s7;s8;s11;s12;s13s14;;s9s16;d9;d10;;;s10s16;s8s17d20d21;s5;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:9.2522,.8483,0;8.7515,1.7139,0;8.7479,-.0212,0;7.2471,.8494,0;7.7514,1.7189,0;7.7427,-.0251,0;2.1989,-.4923,0;2.2003,.5077,0;3.15,-.8066,0;6.2471,.8544,0;1.4131,-1.1217,0;1.4123,1.1345,0;.434,-.9043,0;.4318,.9084,0;;4.7428,-.0042,0;3.7428,.0008,0;3.4543,-1.7592,0;5.7514,1.7229,0;2.7559,1.7294,0;4.0267,1.3096,0;5.7428,-.0092,0;3.1582,.8139,0;7.2545,2.5866,0;7.241,-.8901,0;9.7522,.848,0;9.0023,2.1464,0;8.9983,-.454,0;1.8051,-1.4321,0;1.1983,-1.5732,0;1.1945,1.5846,0;1.8027,1.4469,0;.4357,-1.4043,0;-.0533,-1.0161,0;-.0561,1.0176,0;.4302,1.4084,0;-.3907,-.3121,0;-.3918,.3106,0;4.7453,.4958,0;4.7403,-.5042,0;

Duplicates CHEMBL111852

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111852.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111852.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111852.sdf

Formula	C₁₆H₁₅Cl₂NO₅S
MW	404.26
InChIKey	DPEXKEHQZLDJCZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	4.5166
PSA	89.13
MR	97.4705
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.83494
PM7_Total_Energy_ev	-4540.62208
PM7_Electronic_Energy_ev	-33783.69227
PM7_Dipole_Debye	5.83919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.068
PM7_LUMO_Energy_ev	-1.046
PM7_COSMO_Area_square_ang	357.92
PM7_COSMO_Volue_cubic_ang	422.24
PM7_Electron_Affinity_ev	1.046
PM7_Ionization_Energy_ev	10.068
PM7_Energy_Gap_ev	9.022
PM7_Global_Hardness_ev	4.511
PM7_Global_Softness_ev	0.22168033695411218
PM7_Chemical_Potential_ev	-5.557
PM7_Electronigativity_ev	5.557
PM7_Back_Donation_Energy_ev	-1.12775
PM7_Electrophilicity_ev	3.422772001773443
OPENEYE_Name	(1,1,3-trioxo-5,6,7,8-tetrahydro-4~{H}-cyclohepta[d]isothiazol-2-yl)methyl 2,6-dichlorobenzoate
SMILES	c1cc(c(c(c1)Cl)C(=O)OCN2C(=O)C3=C(S2(=O)=O)CCCCC3)Cl
Canonical_SMILES	O=C(c1c(Cl)cccc1Cl)OCN1C(=O)C2=C(S1(=O)=O)CCCCC2
InChI	1/C16H15Cl2NO5S/c17-11-6-4-7-12(18)14(11)16(21)24-9-19-15(20)10-5-2-1-3-8-13(10)25(19,22)23/h4,6-7H,1-3,5,8-9H2
InChI_3D	1S/C16H15Cl2NO5S/c17-11-6-4-7-12(18)14(11)16(21)24-9-19-15(20)10-5-2-1-3-8-13(10)25(19,22)23/h4,6-7H,1-3,5,8-9H2
AuxInfo	1/0/N:15,13,14,1,11,2,3,12,16,7,5,6,8,4,9,10,24,25,17,18,19,20,21,22,23/E:(6,7)(11,12)(17,18)(22,23)/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCNOOOOOSClClHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;s4;s7;s8;s11;s12;s13s14;;s9s16;d9;d10;;;s10s16;s8s17d20d21;s5;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:9.2522,.8483,0;8.7515,1.7139,0;8.7479,-.0212,0;7.2471,.8494,0;7.7514,1.7189,0;7.7427,-.0251,0;2.1989,-.4923,0;2.2003,.5077,0;3.15,-.8066,0;6.2471,.8544,0;1.4131,-1.1217,0;1.4123,1.1345,0;.434,-.9043,0;.4318,.9084,0;;4.7428,-.0042,0;3.7428,.0008,0;3.4543,-1.7592,0;5.7514,1.7229,0;2.7559,1.7294,0;4.0267,1.3096,0;5.7428,-.0092,0;3.1582,.8139,0;7.2545,2.5866,0;7.241,-.8901,0;9.7522,.848,0;9.0023,2.1464,0;8.9983,-.454,0;1.8051,-1.4321,0;1.1983,-1.5732,0;1.1945,1.5846,0;1.8027,1.4469,0;.4357,-1.4043,0;-.0533,-1.0161,0;-.0561,1.0176,0;.4302,1.4084,0;-.3907,-.3121,0;-.3918,.3106,0;4.7453,.4958,0;4.7403,-.5042,0;
Duplicates	CHEMBL111852
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111852.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111852.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111852.sdf