CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188632 (2530623)

Formula C₁₄H₁₁O₄PS

MW 306.27

InChIKey WYJKIARCSUOJGR-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 3.7586

PSA 101.87

MR 78.0071

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.44366

PM7_Total_Energy_ev -3403.91206

PM7_Electronic_Energy_ev -21727.74045

PM7_Dipole_Debye 3.0237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.408

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 291.41

PM7_COSMO_Volue_cubic_ang 325.87

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 8.408

PM7_Energy_Gap_ev 7.27

PM7_Global_Hardness_ev 3.635

PM7_Global_Softness_ev 0.2751031636863824

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -0.90875

PM7_Electrophilicity_ev 3.1336353507565335

OPENEYE_Name benzo[b][1]benzothiepin-5-yl dihydrogen phosphate

SMILES c1ccc2c(c1)C=C(c3ccccc3S2)OP(=O)(O)O

Canonical_SMILES OP(=O)(OC1=Cc2ccccc2Sc2c1cccc2)O

InChI 1/C14H11O4PS/c15-19(16,17)18-12-9-10-5-1-3-7-13(10)20-14-8-4-2-6-11(12)14/h1-9H,(H2,15,16,17)/f/h15-16H

InChI_3D 1S/C14H11O4PS/c15-19(16,17)18-12-9-10-5-1-3-7-13(10)20-14-8-4-2-6-11(12)14/h1-9H,(H2,15,16,17)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,9,10,14,11,12,15,16,17,18,19,20/E:(15,16,17)/F:1,2,3,4,5,6,7,8,13,9,10,14,11,12,16,17,15,18,19,20/E:(15,16)/rA:31nCCCCCCCCCCCCCCOOOOPSHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;;;;s14;d15s16s17s18;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s17;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;2.7017,3.0335,0;2.9635,4.4233,0;4.3533,4.1614,0;4.0914,2.7717,0;3.5275,3.5975,0;2.8446,-1.0154,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;2.1114,1.6431,0;2.465,4.3856,0;4.8039,3.9448,0;

Duplicates CHEMBL5188632

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188632.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188632.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188632.sdf

Formula	C₁₄H₁₁O₄PS
MW	306.27
InChIKey	WYJKIARCSUOJGR-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	3.7586
PSA	101.87
MR	78.0071
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.44366
PM7_Total_Energy_ev	-3403.91206
PM7_Electronic_Energy_ev	-21727.74045
PM7_Dipole_Debye	3.0237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.408
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	291.41
PM7_COSMO_Volue_cubic_ang	325.87
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	8.408
PM7_Energy_Gap_ev	7.27
PM7_Global_Hardness_ev	3.635
PM7_Global_Softness_ev	0.2751031636863824
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-0.90875
PM7_Electrophilicity_ev	3.1336353507565335
OPENEYE_Name	benzo[b][1]benzothiepin-5-yl dihydrogen phosphate
SMILES	c1ccc2c(c1)C=C(c3ccccc3S2)OP(=O)(O)O
Canonical_SMILES	OP(=O)(OC1=Cc2ccccc2Sc2c1cccc2)O
InChI	1/C14H11O4PS/c15-19(16,17)18-12-9-10-5-1-3-7-13(10)20-14-8-4-2-6-11(12)14/h1-9H,(H2,15,16,17)/f/h15-16H
InChI_3D	1S/C14H11O4PS/c15-19(16,17)18-12-9-10-5-1-3-7-13(10)20-14-8-4-2-6-11(12)14/h1-9H,(H2,15,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,9,10,14,11,12,15,16,17,18,19,20/E:(15,16,17)/F:1,2,3,4,5,6,7,8,13,9,10,14,11,12,16,17,15,18,19,20/E:(15,16)/rA:31nCCCCCCCCCCCCCCOOOOPSHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;;;;s14;d15s16s17s18;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s17;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;2.7017,3.0335,0;2.9635,4.4233,0;4.3533,4.1614,0;4.0914,2.7717,0;3.5275,3.5975,0;2.8446,-1.0154,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;2.1114,1.6431,0;2.465,4.3856,0;4.8039,3.9448,0;
Duplicates	CHEMBL5188632
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188632.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188632.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188632.sdf