CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196578_t0 (2539381)

Formula C₂₀H₁₇N₃O₄S

MW 395.43

InChIKey HLEQEEJOJUQLMO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 2.0589

PSA 132.16

MR 111.724

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.8642

PM7_Total_Energy_ev -4600.93399

PM7_Electronic_Energy_ev -35672.2927

PM7_Dipole_Debye 5.48049

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.419

PM7_LUMO_Energy_ev -1.602

PM7_COSMO_Area_square_ang 387.43

PM7_COSMO_Volue_cubic_ang 438.19

PM7_Electron_Affinity_ev 1.602

PM7_Ionization_Energy_ev 8.419

PM7_Energy_Gap_ev 6.817

PM7_Global_Hardness_ev 3.4085

PM7_Global_Softness_ev 0.29338418659234267

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -0.852125

PM7_Electrophilicity_ev 3.6827211750036675

OPENEYE_Name 2-[2-hydroxy-1-(hydroxymethyl)ethyl]-6-[(2~{E})-2-(2-thienylmethylene)hydrazino]benzo[de]isoquinoline-1,3-dione

SMILES c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2NN=Cc4cccs4)C(CO)CO

Canonical_SMILES OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)N/N=C/c1cccs1)CO

InChI 1/C20H17N3O4S/c24-10-12(11-25)23-19(26)15-5-1-4-14-17(7-6-16(18(14)15)20(23)27)22-21-9-13-3-2-8-28-13/h1-9,12,22,24-25H,10-11H2

InChI_3D 1S/C20H17N3O4S/c24-10-12(11-25)23-19(26)15-5-1-4-14-17(7-6-16(18(14)15)20(23)27)22-21-9-13-3-2-8-28-13/h1-9,12,22,24-25H,10-11H2/b21-9+

AuxInfo 1/0/N:1,2,7,3,4,5,6,8,17,18,19,20,14,9,11,12,13,10,15,16,21,23,22,26,27,24,25,28/E:(10,11)(24,25)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;s2;d2;s3;s9;d4s10;s5d10;s6d9;d7;s11;s12;s14;;;s18s19;w17;s15s16s20;s13s21;d15;d16;s18;s19;s8s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s18;s19;s19;s20;s23;s26;s27;/rC:;-.2368,-4.695,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;3.4805,-.0074,0;.7437,-4.4909,0;-.7308,-3.8256,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;2.6039,-.5053,0;.855,-3.4955,0;.8761,2.5245,0;2.6262,2.5061,0;1.7238,-3.0004,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;1.7295,-2.0004,0;1.7576,3.0193,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;3.7769,4.747,0;-.2229,4.7914,0;-.0608,-3.0827,0;-.4326,-.2506,0;-.4427,-5.1506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;3.9121,-.2598,0;1.1135,-4.8275,0;-1.2279,-3.7715,0;2.1554,-3.2528,0;2.7825,5.2581,0;2.7714,4.2581,0;.7826,5.2802,0;.7715,4.2803,0;1.7825,5.2692,0;3.0299,-1.7577,0;4.0317,5.1772,0;-.4681,5.2271,0;

Duplicates CHEMBL5196578_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196578_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196578_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196578_t0.sdf

Formula	C₂₀H₁₇N₃O₄S
MW	395.43
InChIKey	HLEQEEJOJUQLMO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	2.0589
PSA	132.16
MR	111.724
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.8642
PM7_Total_Energy_ev	-4600.93399
PM7_Electronic_Energy_ev	-35672.2927
PM7_Dipole_Debye	5.48049
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.419
PM7_LUMO_Energy_ev	-1.602
PM7_COSMO_Area_square_ang	387.43
PM7_COSMO_Volue_cubic_ang	438.19
PM7_Electron_Affinity_ev	1.602
PM7_Ionization_Energy_ev	8.419
PM7_Energy_Gap_ev	6.817
PM7_Global_Hardness_ev	3.4085
PM7_Global_Softness_ev	0.29338418659234267
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-0.852125
PM7_Electrophilicity_ev	3.6827211750036675
OPENEYE_Name	2-[2-hydroxy-1-(hydroxymethyl)ethyl]-6-[(2~{E})-2-(2-thienylmethylene)hydrazino]benzo[de]isoquinoline-1,3-dione
SMILES	c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2NN=Cc4cccs4)C(CO)CO
Canonical_SMILES	OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)N/N=C/c1cccs1)CO
InChI	1/C20H17N3O4S/c24-10-12(11-25)23-19(26)15-5-1-4-14-17(7-6-16(18(14)15)20(23)27)22-21-9-13-3-2-8-28-13/h1-9,12,22,24-25H,10-11H2
InChI_3D	1S/C20H17N3O4S/c24-10-12(11-25)23-19(26)15-5-1-4-14-17(7-6-16(18(14)15)20(23)27)22-21-9-13-3-2-8-28-13/h1-9,12,22,24-25H,10-11H2/b21-9+
AuxInfo	1/0/N:1,2,7,3,4,5,6,8,17,18,19,20,14,9,11,12,13,10,15,16,21,23,22,26,27,24,25,28/E:(10,11)(24,25)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;s2;d2;s3;s9;d4s10;s5d10;s6d9;d7;s11;s12;s14;;;s18s19;w17;s15s16s20;s13s21;d15;d16;s18;s19;s8s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s18;s19;s19;s20;s23;s26;s27;/rC:;-.2368,-4.695,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;3.4805,-.0074,0;.7437,-4.4909,0;-.7308,-3.8256,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;2.6039,-.5053,0;.855,-3.4955,0;.8761,2.5245,0;2.6262,2.5061,0;1.7238,-3.0004,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;1.7295,-2.0004,0;1.7576,3.0193,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;3.7769,4.747,0;-.2229,4.7914,0;-.0608,-3.0827,0;-.4326,-.2506,0;-.4427,-5.1506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;3.9121,-.2598,0;1.1135,-4.8275,0;-1.2279,-3.7715,0;2.1554,-3.2528,0;2.7825,5.2581,0;2.7714,4.2581,0;.7826,5.2802,0;.7715,4.2803,0;1.7825,5.2692,0;3.0299,-1.7577,0;4.0317,5.1772,0;-.4681,5.2271,0;
Duplicates	CHEMBL5196578_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196578_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196578_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196578_t0.sdf