CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106833 (7248)

Formula C₂₀H₁₅NO₃S

MW 349.4

InChIKey ADKAMMRGIBOIAN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 4.6873

PSA 108.85

MR 99.0199

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.77779

PM7_Total_Energy_ev -3908.03525

PM7_Electronic_Energy_ev -29787.36456

PM7_Dipole_Debye 8.17438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev -1.197

PM7_COSMO_Area_square_ang 334.11

PM7_COSMO_Volue_cubic_ang 389.92

PM7_Electron_Affinity_ev 1.197

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 7.38

PM7_Global_Hardness_ev 3.69

PM7_Global_Softness_ev 0.27100271002710025

PM7_Chemical_Potential_ev -4.887

PM7_Electronigativity_ev 4.887

PM7_Back_Donation_Energy_ev -0.9225

PM7_Electrophilicity_ev 3.23614756097561

OPENEYE_Name 10-(4-aminophenyl)sulfanyl-1,8-dihydroxy-10~{H}-anthracen-9-one

SMILES c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2Sc4ccc(cc4)N

Canonical_SMILES Nc1ccc(cc1)SC1c2cccc(c2C(=O)c2c1cccc2O)O

InChI 1/C20H15NO3S/c21-11-7-9-12(10-8-11)25-20-13-3-1-5-15(22)17(13)19(24)18-14(20)4-2-6-16(18)23/h1-10,20,22-23H,21H2

InChI_3D 1S/C20H15NO3S/c21-11-7-9-12(10-8-11)25-20-13-3-1-5-15(22)17(13)19(24)18-14(20)4-2-6-16(18)23/h1-10,20,22-23H,21H2

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,9,10,15,18,13,14,16,17,11,12,19,20,21,23,24,22,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(22,23)/rA:40nCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;s6;;;s3d11;s4d12;s5d6;d7s11;d8s12;s9d10;s11s12;s13s14;s15;d19;s16;s17;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s23;s24;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;3.6223,3.3413,0;1.9896,3.9285,0;0,-1.0056,0;5.2158,-1.0053,0;3.2821,2.3954,0;1.6494,2.9826,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;2.9743,4.103,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.2939,2.2113,0;2.6038,-1.5045,0;2.6012,.5067,0;3.3128,5.044,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;1.9555,1.2703,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;4.1142,3.4307,0;1.6673,4.3108,0;-.4327,-1.2562,0;5.6486,-1.2557,0;3.606,2.0146,0;1.1571,2.8954,0;2.922,.8902,0;2.9899,5.4258,0;3.8048,5.1327,0;1.3005,-2.7535,0;4.7739,-2.7573,0;

Duplicates CHEMBL106833

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106833.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106833.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106833.sdf

Formula	C₂₀H₁₅NO₃S
MW	349.4
InChIKey	ADKAMMRGIBOIAN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	4.6873
PSA	108.85
MR	99.0199
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.77779
PM7_Total_Energy_ev	-3908.03525
PM7_Electronic_Energy_ev	-29787.36456
PM7_Dipole_Debye	8.17438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	-1.197
PM7_COSMO_Area_square_ang	334.11
PM7_COSMO_Volue_cubic_ang	389.92
PM7_Electron_Affinity_ev	1.197
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	7.38
PM7_Global_Hardness_ev	3.69
PM7_Global_Softness_ev	0.27100271002710025
PM7_Chemical_Potential_ev	-4.887
PM7_Electronigativity_ev	4.887
PM7_Back_Donation_Energy_ev	-0.9225
PM7_Electrophilicity_ev	3.23614756097561
OPENEYE_Name	10-(4-aminophenyl)sulfanyl-1,8-dihydroxy-10~{H}-anthracen-9-one
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2Sc4ccc(cc4)N
Canonical_SMILES	Nc1ccc(cc1)SC1c2cccc(c2C(=O)c2c1cccc2O)O
InChI	1/C20H15NO3S/c21-11-7-9-12(10-8-11)25-20-13-3-1-5-15(22)17(13)19(24)18-14(20)4-2-6-16(18)23/h1-10,20,22-23H,21H2
InChI_3D	1S/C20H15NO3S/c21-11-7-9-12(10-8-11)25-20-13-3-1-5-15(22)17(13)19(24)18-14(20)4-2-6-16(18)23/h1-10,20,22-23H,21H2
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,9,10,15,18,13,14,16,17,11,12,19,20,21,23,24,22,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(22,23)/rA:40nCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;s6;;;s3d11;s4d12;s5d6;d7s11;d8s12;s9d10;s11s12;s13s14;s15;d19;s16;s17;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s23;s24;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;3.6223,3.3413,0;1.9896,3.9285,0;0,-1.0056,0;5.2158,-1.0053,0;3.2821,2.3954,0;1.6494,2.9826,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;2.9743,4.103,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.2939,2.2113,0;2.6038,-1.5045,0;2.6012,.5067,0;3.3128,5.044,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;1.9555,1.2703,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;4.1142,3.4307,0;1.6673,4.3108,0;-.4327,-1.2562,0;5.6486,-1.2557,0;3.606,2.0146,0;1.1571,2.8954,0;2.922,.8902,0;2.9899,5.4258,0;3.8048,5.1327,0;1.3005,-2.7535,0;4.7739,-2.7573,0;
Duplicates	CHEMBL106833
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106833.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106833.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106833.sdf