CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190880 (2533141)

Formula C₁₆H₁₄O₄S

MW 302.34

InChIKey XBHKREYTVUQTNI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 4.1784

PSA 60.98

MR 81.803

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.59623

PM7_Total_Energy_ev -3510.83999

PM7_Electronic_Energy_ev -23445.64688

PM7_Dipole_Debye 2.88027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 304.47

PM7_COSMO_Volue_cubic_ang 333.8

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 8.15

PM7_Global_Hardness_ev 4.075

PM7_Global_Softness_ev 0.24539877300613497

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -1.01875

PM7_Electrophilicity_ev 2.851784171779141

OPENEYE_Name 8-(4-methoxyphenyl)-3~{H}-1,2$l^{6}-benzoxathiepine 2,2-dioxide

SMILES c1cc2c(cc1c3ccc(cc3)OC)OS(=O)(=O)CC=C2

Canonical_SMILES COc1ccc(cc1)c1ccc2c(c1)OS(=O)(=O)CC=C2

InChI 1/C16H14O4S/c1-19-15-8-6-12(7-9-15)14-5-4-13-3-2-10-21(17,18)20-16(13)11-14/h2-9,11H,10H2,1H3

InChI_3D 1S/C16H14O4S/c1-19-15-8-6-12(7-9-15)14-5-4-13-3-2-10-21(17,18)20-16(13)11-14/h2-9,11H,10H2,1H3

AuxInfo 1/0/N:16,14,13,4,1,2,3,5,6,15,7,8,10,9,12,11,17,18,20,19,21/E:(6,7)(8,9)(17,18)/CRV:21.6/rA:35nCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7s8;s4;s7d10;s5d6;s10;d13;s14;;;;s11;s12s16;s15d17d18s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s16;s16;s16;/rC:3.9567,-.5076,0;4.8286,1.9945,0;5.6902,.4886,0;3.0837,-1.0052,0;5.7011,2.4937,0;6.5627,.9878,0;3.0895,1.006,0;4.8276,.9945,0;3.9596,.4979,0;2.2192,-.5026,0;2.222,.5029,0;6.5726,1.9929,0;1.4241,-1.1362,0;.436,-.9143,0;;7.4444,3.4895,0;-.5369,1.1369,0;.4377,1.9159,0;1.429,1.1418,0;7.4405,2.4895,0;.4384,.9159,0;4.3887,-.7594,0;4.3962,2.2456,0;5.6875,-.0114,0;3.0816,-1.5052,0;5.7016,2.9937,0;6.994,.7348,0;3.0902,1.506,0;1.5361,-1.6235,0;.1242,-1.3052,0;-.3915,-.3111,0;-.391,.3116,0;6.9444,3.4914,0;7.9444,3.4875,0;7.4464,3.9895,0;

Duplicates CHEMBL5190880

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190880.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190880.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190880.sdf

Formula	C₁₆H₁₄O₄S
MW	302.34
InChIKey	XBHKREYTVUQTNI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	4.1784
PSA	60.98
MR	81.803
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.59623
PM7_Total_Energy_ev	-3510.83999
PM7_Electronic_Energy_ev	-23445.64688
PM7_Dipole_Debye	2.88027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	304.47
PM7_COSMO_Volue_cubic_ang	333.8
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	8.15
PM7_Global_Hardness_ev	4.075
PM7_Global_Softness_ev	0.24539877300613497
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-1.01875
PM7_Electrophilicity_ev	2.851784171779141
OPENEYE_Name	8-(4-methoxyphenyl)-3~{H}-1,2$l^{6}-benzoxathiepine 2,2-dioxide
SMILES	c1cc2c(cc1c3ccc(cc3)OC)OS(=O)(=O)CC=C2
Canonical_SMILES	COc1ccc(cc1)c1ccc2c(c1)OS(=O)(=O)CC=C2
InChI	1/C16H14O4S/c1-19-15-8-6-12(7-9-15)14-5-4-13-3-2-10-21(17,18)20-16(13)11-14/h2-9,11H,10H2,1H3
InChI_3D	1S/C16H14O4S/c1-19-15-8-6-12(7-9-15)14-5-4-13-3-2-10-21(17,18)20-16(13)11-14/h2-9,11H,10H2,1H3
AuxInfo	1/0/N:16,14,13,4,1,2,3,5,6,15,7,8,10,9,12,11,17,18,20,19,21/E:(6,7)(8,9)(17,18)/CRV:21.6/rA:35nCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7s8;s4;s7d10;s5d6;s10;d13;s14;;;;s11;s12s16;s15d17d18s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s16;s16;s16;/rC:3.9567,-.5076,0;4.8286,1.9945,0;5.6902,.4886,0;3.0837,-1.0052,0;5.7011,2.4937,0;6.5627,.9878,0;3.0895,1.006,0;4.8276,.9945,0;3.9596,.4979,0;2.2192,-.5026,0;2.222,.5029,0;6.5726,1.9929,0;1.4241,-1.1362,0;.436,-.9143,0;;7.4444,3.4895,0;-.5369,1.1369,0;.4377,1.9159,0;1.429,1.1418,0;7.4405,2.4895,0;.4384,.9159,0;4.3887,-.7594,0;4.3962,2.2456,0;5.6875,-.0114,0;3.0816,-1.5052,0;5.7016,2.9937,0;6.994,.7348,0;3.0902,1.506,0;1.5361,-1.6235,0;.1242,-1.3052,0;-.3915,-.3111,0;-.391,.3116,0;6.9444,3.4914,0;7.9444,3.4875,0;7.4464,3.9895,0;
Duplicates	CHEMBL5190880
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190880.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190880.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190880.sdf