CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107150 (7605)

Formula C₂₀H₂₀O₅S

MW 372.43

InChIKey SRAFQCODVUQLQM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.8081

PSA 109.13

MR 101.092

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.08522

PM7_Total_Energy_ev -4380.41257

PM7_Electronic_Energy_ev -32984.5125

PM7_Dipole_Debye 5.89403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -1.388

PM7_COSMO_Area_square_ang 380.43

PM7_COSMO_Volue_cubic_ang 421.73

PM7_Electron_Affinity_ev 1.388

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 7.647

PM7_Global_Hardness_ev 3.8235

PM7_Global_Softness_ev 0.2615404733882568

PM7_Chemical_Potential_ev -5.2115

PM7_Electronigativity_ev 5.2115

PM7_Back_Donation_Energy_ev -0.955875

PM7_Electrophilicity_ev 3.551684614881653

OPENEYE_Name butyl 2-[(4,5-dihydroxy-10-oxo-9~{H}-anthracen-9-yl)sulfanyl]acetate

SMILES c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2SCC(=O)OCCCC

Canonical_SMILES CCCCOC(=O)CSC1c2cccc(c2C(=O)c2c1cccc2O)O

InChI 1/C20H20O5S/c1-2-3-10-25-16(23)11-26-20-12-6-4-8-14(21)17(12)19(24)18-13(20)7-5-9-15(18)22/h4-9,20-22H,2-3,10-11H2,1H3

InChI_3D 1S/C20H20O5S/c1-2-3-10-25-16(23)11-26-20-12-6-4-8-14(21)17(12)19(24)18-13(20)7-5-9-15(18)22/h4-9,20-22H,2-3,10-11H2,1H3

AuxInfo 1/0/N:16,18,19,1,2,3,4,5,6,20,17,9,10,11,12,14,7,8,13,15,23,24,22,21,25,26/E:(4,5)(6,7)(8,9)(12,13)(14,15)(17,18)(21,22)/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s7s8;;s9s10;;s14;s16;s18;s19;d13;d14;s11;s12;s14s20;s15s17;s1;s2;s3;s4;s5;s6;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;0,-1.0056,0;5.2158,-1.0053,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;.1798,3.3702,0;2.6012,.5067,0;4.4548,5.0208,0;.8255,2.6066,0;3.4707,4.8434,0;2.4865,4.6659,0;1.5024,4.4885,0;2.6028,-2.5045,0;-.8043,3.1928,0;.8676,-2.5034,0;4.3412,-2.5069,0;.5182,4.3111,0;1.4712,1.843,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;-.4327,-1.2562,0;5.6486,-1.2557,0;2.922,.8902,0;4.3661,5.5128,0;4.5435,4.5287,0;4.9469,5.1095,0;1.2073,2.9294,0;.4437,2.2837,0;3.5594,4.3513,0;3.382,5.3354,0;2.5752,4.1739,0;2.3978,5.158,0;1.5911,3.9965,0;1.4137,4.9806,0;1.3005,-2.7535,0;4.7739,-2.7573,0;

Duplicates CHEMBL107150

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107150.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107150.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107150.sdf

Formula	C₂₀H₂₀O₅S
MW	372.43
InChIKey	SRAFQCODVUQLQM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.8081
PSA	109.13
MR	101.092
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.08522
PM7_Total_Energy_ev	-4380.41257
PM7_Electronic_Energy_ev	-32984.5125
PM7_Dipole_Debye	5.89403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-1.388
PM7_COSMO_Area_square_ang	380.43
PM7_COSMO_Volue_cubic_ang	421.73
PM7_Electron_Affinity_ev	1.388
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	7.647
PM7_Global_Hardness_ev	3.8235
PM7_Global_Softness_ev	0.2615404733882568
PM7_Chemical_Potential_ev	-5.2115
PM7_Electronigativity_ev	5.2115
PM7_Back_Donation_Energy_ev	-0.955875
PM7_Electrophilicity_ev	3.551684614881653
OPENEYE_Name	butyl 2-[(4,5-dihydroxy-10-oxo-9~{H}-anthracen-9-yl)sulfanyl]acetate
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2SCC(=O)OCCCC
Canonical_SMILES	CCCCOC(=O)CSC1c2cccc(c2C(=O)c2c1cccc2O)O
InChI	1/C20H20O5S/c1-2-3-10-25-16(23)11-26-20-12-6-4-8-14(21)17(12)19(24)18-13(20)7-5-9-15(18)22/h4-9,20-22H,2-3,10-11H2,1H3
InChI_3D	1S/C20H20O5S/c1-2-3-10-25-16(23)11-26-20-12-6-4-8-14(21)17(12)19(24)18-13(20)7-5-9-15(18)22/h4-9,20-22H,2-3,10-11H2,1H3
AuxInfo	1/0/N:16,18,19,1,2,3,4,5,6,20,17,9,10,11,12,14,7,8,13,15,23,24,22,21,25,26/E:(4,5)(6,7)(8,9)(12,13)(14,15)(17,18)(21,22)/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s7s8;;s9s10;;s14;s16;s18;s19;d13;d14;s11;s12;s14s20;s15s17;s1;s2;s3;s4;s5;s6;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;0,-1.0056,0;5.2158,-1.0053,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;.1798,3.3702,0;2.6012,.5067,0;4.4548,5.0208,0;.8255,2.6066,0;3.4707,4.8434,0;2.4865,4.6659,0;1.5024,4.4885,0;2.6028,-2.5045,0;-.8043,3.1928,0;.8676,-2.5034,0;4.3412,-2.5069,0;.5182,4.3111,0;1.4712,1.843,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;-.4327,-1.2562,0;5.6486,-1.2557,0;2.922,.8902,0;4.3661,5.5128,0;4.5435,4.5287,0;4.9469,5.1095,0;1.2073,2.9294,0;.4437,2.2837,0;3.5594,4.3513,0;3.382,5.3354,0;2.5752,4.1739,0;2.3978,5.158,0;1.5911,3.9965,0;1.4137,4.9806,0;1.3005,-2.7535,0;4.7739,-2.7573,0;
Duplicates	CHEMBL107150
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107150.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107150.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107150.sdf