CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101226_s0 (1305)

Formula C₁₈H₁₂ClNO₄S

MW 373.81

InChIKey DEZUIDHEZZZRGB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 4.5282

PSA 85.89

MR 93.8815

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.72087

PM7_Total_Energy_ev -4182.27822

PM7_Electronic_Energy_ev -28557.99321

PM7_Dipole_Debye 1.72645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.081

PM7_LUMO_Energy_ev -1.801

PM7_COSMO_Area_square_ang 360.84

PM7_COSMO_Volue_cubic_ang 393.71

PM7_Electron_Affinity_ev 1.801

PM7_Ionization_Energy_ev 9.081

PM7_Energy_Gap_ev 7.28

PM7_Global_Hardness_ev 3.64

PM7_Global_Softness_ev 0.27472527472527475

PM7_Chemical_Potential_ev -5.441

PM7_Electronigativity_ev 5.441

PM7_Back_Donation_Energy_ev -0.91

PM7_Electrophilicity_ev 4.066549587912088

OPENEYE_Name (4-chlorophenyl) 2-[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]thiazole-5-carboxylate

SMILES c1ccc2c(c1)OCC(O2)c3ncc(s3)C(=O)Oc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)OC(=O)c1cnc(s1)[C@@H]1COc2c(O1)cccc2

InChI 1/C18H12ClNO4S/c19-11-5-7-12(8-6-11)23-18(21)16-9-20-17(25-16)15-10-22-13-3-1-2-4-14(13)24-15/h1-9,15H,10H2

InChI_3D 1S/C18H12ClNO4S/c19-11-5-7-12(8-6-11)23-18(21)16-9-20-17(25-16)15-10-22-13-3-1-2-4-14(13)24-15/h1-9,15H,10H2/t15-/m0/s1

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,9,17,13,12,10,11,18,14,15,16,25,19,20,21,23,22,24/E:(5,6)(7,8)/rA:37cCCCCCCCCCCCCCCCCCCNOOOOSClHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d6;s7d8;d9;;s14;;s15s17;s9d15;d16;s10s17;s11s18;s12s16;s14s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;/rC:6.5579,.9743,0;6.4197,1.9705,0;5.7681,.352,0;5.4915,2.3442,0;-3.6927,.2282,0;-3.1572,1.8785,0;-4.6488,.5384,0;-4.1133,2.1887,0;;4.8386,.7356,0;4.6991,1.7316,0;-2.9517,.8998,0;-4.864,1.5203,0;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;3.1177,.4945,0;2.9782,1.4905,0;1.0014,0,0;-1.466,2.2386,0;4.0511,.1147,0;3.772,2.1066,0;-2.0006,.5911,0;.5007,1.5426,0;-5.8152,1.8289,0;7.0218,.7876,0;6.8137,2.2782,0;5.8369,-.1433,0;5.423,2.8395,0;-3.5878,-.2607,0;-2.7853,2.2127,0;-5.0193,.2026,0;-4.216,2.6781,0;-.2944,-.4041,0;3.0129,.0056,0;2.6181,.5125,0;2.7444,1.9325,0;

Duplicates CHEMBL101226_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101226_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101226_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101226_s0.sdf

Formula	C₁₈H₁₂ClNO₄S
MW	373.81
InChIKey	DEZUIDHEZZZRGB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	4.5282
PSA	85.89
MR	93.8815
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.72087
PM7_Total_Energy_ev	-4182.27822
PM7_Electronic_Energy_ev	-28557.99321
PM7_Dipole_Debye	1.72645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.081
PM7_LUMO_Energy_ev	-1.801
PM7_COSMO_Area_square_ang	360.84
PM7_COSMO_Volue_cubic_ang	393.71
PM7_Electron_Affinity_ev	1.801
PM7_Ionization_Energy_ev	9.081
PM7_Energy_Gap_ev	7.28
PM7_Global_Hardness_ev	3.64
PM7_Global_Softness_ev	0.27472527472527475
PM7_Chemical_Potential_ev	-5.441
PM7_Electronigativity_ev	5.441
PM7_Back_Donation_Energy_ev	-0.91
PM7_Electrophilicity_ev	4.066549587912088
OPENEYE_Name	(4-chlorophenyl) 2-[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]thiazole-5-carboxylate
SMILES	c1ccc2c(c1)OCC(O2)c3ncc(s3)C(=O)Oc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)OC(=O)c1cnc(s1)[C@@H]1COc2c(O1)cccc2
InChI	1/C18H12ClNO4S/c19-11-5-7-12(8-6-11)23-18(21)16-9-20-17(25-16)15-10-22-13-3-1-2-4-14(13)24-15/h1-9,15H,10H2
InChI_3D	1S/C18H12ClNO4S/c19-11-5-7-12(8-6-11)23-18(21)16-9-20-17(25-16)15-10-22-13-3-1-2-4-14(13)24-15/h1-9,15H,10H2/t15-/m0/s1
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,9,17,13,12,10,11,18,14,15,16,25,19,20,21,23,22,24/E:(5,6)(7,8)/rA:37cCCCCCCCCCCCCCCCCCCNOOOOSClHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d6;s7d8;d9;;s14;;s15s17;s9d15;d16;s10s17;s11s18;s12s16;s14s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;/rC:6.5579,.9743,0;6.4197,1.9705,0;5.7681,.352,0;5.4915,2.3442,0;-3.6927,.2282,0;-3.1572,1.8785,0;-4.6488,.5384,0;-4.1133,2.1887,0;;4.8386,.7356,0;4.6991,1.7316,0;-2.9517,.8998,0;-4.864,1.5203,0;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;3.1177,.4945,0;2.9782,1.4905,0;1.0014,0,0;-1.466,2.2386,0;4.0511,.1147,0;3.772,2.1066,0;-2.0006,.5911,0;.5007,1.5426,0;-5.8152,1.8289,0;7.0218,.7876,0;6.8137,2.2782,0;5.8369,-.1433,0;5.423,2.8395,0;-3.5878,-.2607,0;-2.7853,2.2127,0;-5.0193,.2026,0;-4.216,2.6781,0;-.2944,-.4041,0;3.0129,.0056,0;2.6181,.5125,0;2.7444,1.9325,0;
Duplicates	CHEMBL101226_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101226_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101226_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101226_s0.sdf