CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186612_m2_p0 (2528468)

Formula C₂₀H₁₉NO₇S

MW 417.43

InChIKey AHPPEVHVNYIBQH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP 2.4747

PSA 159.9

MR 114.517

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.49162

PM7_Total_Energy_ev -5142.15043

PM7_Electronic_Energy_ev -42279.28815

PM7_Dipole_Debye 3.05581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 372.34

PM7_COSMO_Volue_cubic_ang 457.87

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 7.461

PM7_Global_Hardness_ev 3.7305

PM7_Global_Softness_ev 0.2680605816914623

PM7_Chemical_Potential_ev -4.8555

PM7_Electronigativity_ev 4.8555

PM7_Back_Donation_Energy_ev -0.932625

PM7_Electrophilicity_ev 3.1598820868516286

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(thiomorpholinomethyl)chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3O)O)CN4CCSCC4)O)O)O

Canonical_SMILES Oc1cc(ccc1O)c1oc2c(CN3CCSCC3)c(O)cc(c2c(=O)c1O)O

InChI 1/C20H19NO7S/c22-12-2-1-10(7-14(12)24)19-18(27)17(26)16-15(25)8-13(23)11(20(16)28-19)9-21-3-5-29-6-4-21/h1-2,7-8,22-25,27H,3-6,9H2

InChI_3D 1S/C20H19NO7S/c22-12-2-1-10(7-14(12)24)19-18(27)17(26)16-15(25)8-13(23)11(20(16)28-19)9-21-3-5-29-6-4-21/h1-2,7-8,22-25,27H,3-6,9H2

AuxInfo 1/0/N:1,2,16,17,18,19,3,4,20,5,7,9,12,10,11,6,14,15,13,8,21,24,27,25,26,22,28,23,29/E:(3,4)(5,6)/rA:48nCCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;s5;s6;d13s14;;;s16;s17;s7;s16s17s20;d14;s8s13;s9;s10;s11;s12;s15;s18s19;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;s28;/rC:4.3482,-1.5111,0;5.2134,-1.0097,0;5.214,-3.0148,0;-.001,-4.011,0;4.3441,-2.5111,0;1.735,-4.0128,0;.8675,-2.4975,0;1.7367,-3.0059,0;6.0833,-1.5133,0;6.088,-2.5185,0;.8668,-4.5091,0;-.0007,-3.0053,0;3.4767,-3.0088,0;2.6014,-4.5151,0;3.4751,-4.0158,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-.4975,0;2.5983,-5.5151,0;2.6047,-2.501,0;6.9485,-1.0118,0;6.9534,-3.0195,0;.8659,-5.5091,0;-.868,-2.5076,0;4.3396,-4.5184,0;.8675,1.5129,0;3.9155,-1.2606,0;5.2133,-.5097,0;5.2119,-3.5148,0;-.4338,-4.2615,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;6.9477,-.5118,0;7.3868,-2.7701,0;1.2987,-5.7595,0;-1.3004,-2.7587,0;4.3381,-5.0184,0;

Duplicates CHEMBL5186612_m2_p0;CHEMBL5221852_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186612_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186612_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186612_m2_p0.sdf

Formula	C₂₀H₁₉NO₇S
MW	417.43
InChIKey	AHPPEVHVNYIBQH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	2.4747
PSA	159.9
MR	114.517
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.49162
PM7_Total_Energy_ev	-5142.15043
PM7_Electronic_Energy_ev	-42279.28815
PM7_Dipole_Debye	3.05581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	372.34
PM7_COSMO_Volue_cubic_ang	457.87
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	7.461
PM7_Global_Hardness_ev	3.7305
PM7_Global_Softness_ev	0.2680605816914623
PM7_Chemical_Potential_ev	-4.8555
PM7_Electronigativity_ev	4.8555
PM7_Back_Donation_Energy_ev	-0.932625
PM7_Electrophilicity_ev	3.1598820868516286
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(thiomorpholinomethyl)chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3O)O)CN4CCSCC4)O)O)O
Canonical_SMILES	Oc1cc(ccc1O)c1oc2c(CN3CCSCC3)c(O)cc(c2c(=O)c1O)O
InChI	1/C20H19NO7S/c22-12-2-1-10(7-14(12)24)19-18(27)17(26)16-15(25)8-13(23)11(20(16)28-19)9-21-3-5-29-6-4-21/h1-2,7-8,22-25,27H,3-6,9H2
InChI_3D	1S/C20H19NO7S/c22-12-2-1-10(7-14(12)24)19-18(27)17(26)16-15(25)8-13(23)11(20(16)28-19)9-21-3-5-29-6-4-21/h1-2,7-8,22-25,27H,3-6,9H2
AuxInfo	1/0/N:1,2,16,17,18,19,3,4,20,5,7,9,12,10,11,6,14,15,13,8,21,24,27,25,26,22,28,23,29/E:(3,4)(5,6)/rA:48nCCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;s5;s6;d13s14;;;s16;s17;s7;s16s17s20;d14;s8s13;s9;s10;s11;s12;s15;s18s19;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;s28;/rC:4.3482,-1.5111,0;5.2134,-1.0097,0;5.214,-3.0148,0;-.001,-4.011,0;4.3441,-2.5111,0;1.735,-4.0128,0;.8675,-2.4975,0;1.7367,-3.0059,0;6.0833,-1.5133,0;6.088,-2.5185,0;.8668,-4.5091,0;-.0007,-3.0053,0;3.4767,-3.0088,0;2.6014,-4.5151,0;3.4751,-4.0158,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-.4975,0;2.5983,-5.5151,0;2.6047,-2.501,0;6.9485,-1.0118,0;6.9534,-3.0195,0;.8659,-5.5091,0;-.868,-2.5076,0;4.3396,-4.5184,0;.8675,1.5129,0;3.9155,-1.2606,0;5.2133,-.5097,0;5.2119,-3.5148,0;-.4338,-4.2615,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;6.9477,-.5118,0;7.3868,-2.7701,0;1.2987,-5.7595,0;-1.3004,-2.7587,0;4.3381,-5.0184,0;
Duplicates	CHEMBL5186612_m2_p0;CHEMBL5221852_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186612_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186612_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186612_m2_p0.sdf