CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197576 (2540456)

Formula C₂₁H₁₇N₃OS

MW 359.44

InChIKey JTOFODWIVWOHAV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.51

logP 5.0884

PSA 79.04

MR 105.037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.63266

PM7_Total_Energy_ev -3837.14329

PM7_Electronic_Energy_ev -29044.17781

PM7_Dipole_Debye 4.02916

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.405

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 370.79

PM7_COSMO_Volue_cubic_ang 410.75

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 8.405

PM7_Energy_Gap_ev 7.416

PM7_Global_Hardness_ev 3.708

PM7_Global_Softness_ev 0.2696871628910464

PM7_Chemical_Potential_ev -4.697

PM7_Electronigativity_ev 4.697

PM7_Back_Donation_Energy_ev -0.927

PM7_Electrophilicity_ev 2.9748933387270764

OPENEYE_Name 2-(4-methoxyphenyl)-5-(2-methyl-1,4-dihydroindeno[1,2-b]pyrrol-3-yl)-1,3,4-thiadiazole

SMILES c1ccc2c(c1)-c3c(c(c([nH]3)C)c4nnc(s4)c5ccc(cc5)OC)C2

Canonical_SMILES COc1ccc(cc1)c1nnc(s1)c1c(C)[nH]c2c1Cc1c2cccc1

InChI 1/C21H17N3OS/c1-12-18(17-11-14-5-3-4-6-16(14)19(17)22-12)21-24-23-20(26-21)13-7-9-15(25-2)10-8-13/h3-10,22H,11H2,1-2H3

InChI_3D 1S/C21H17N3OS/c1-12-18(17-11-14-5-3-4-6-16(14)19(17)22-12)21-24-23-20(26-21)13-7-9-15(25-2)10-8-13/h3-10,22H,11H2,1-2H3

AuxInfo 1/0/N:20,21,2,1,6,3,4,5,7,8,19,16,9,12,14,10,13,11,15,17,18,24,22,23,25,26/E:(7,8)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;;d6s10;s11;s7d8;s10d13;d11;s9;s11;s12s13;s16;;d17;d18s22;s15s16;s14s21;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s20;s21;s21;s21;s24;/rC:.0051,1.0055,0;;.8736,1.5067,0;5.6601,-2.7729,0;7.3069,-2.2266,0;.8635,-.5043,0;5.9766,-3.727,0;7.6234,-3.1807,0;6.3269,-2.0276,0;1.7426,.9967,0;4.2422,.8118,0;1.7415,-.0079,0;3.2908,.4981,0;6.9598,-3.9357,0;2.6984,1.3061,0;4.2379,1.8138,0;6.012,-1.0784,0;5.0537,.2275,0;2.6967,-.3194,0;5.0443,2.4051,0;6.6101,-5.6321,0;6.5949,-.264,0;6.0024,.5435,0;3.2838,2.1191,0;7.2747,-4.8849,0;5.055,-.7729,0;-.4273,1.2566,0;-.4343,-.2478,0;.8754,2.0067,0;5.1706,-2.6712,0;7.6386,-1.8525,0;.86,-1.0043,0;5.6432,-4.0996,0;8.1134,-3.2802,0;3.1296,-.5696,0;2.493,-.776,0;4.7487,2.8083,0;5.4476,2.7008,0;5.34,2.0019,0;6.9837,-5.9644,0;6.2365,-5.2998,0;6.2778,-6.0057,0;3.1272,2.5939,0;

Duplicates CHEMBL5197576

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197576.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197576.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197576.sdf

Formula	C₂₁H₁₇N₃OS
MW	359.44
InChIKey	JTOFODWIVWOHAV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.51
logP	5.0884
PSA	79.04
MR	105.037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.63266
PM7_Total_Energy_ev	-3837.14329
PM7_Electronic_Energy_ev	-29044.17781
PM7_Dipole_Debye	4.02916
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.405
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	370.79
PM7_COSMO_Volue_cubic_ang	410.75
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	8.405
PM7_Energy_Gap_ev	7.416
PM7_Global_Hardness_ev	3.708
PM7_Global_Softness_ev	0.2696871628910464
PM7_Chemical_Potential_ev	-4.697
PM7_Electronigativity_ev	4.697
PM7_Back_Donation_Energy_ev	-0.927
PM7_Electrophilicity_ev	2.9748933387270764
OPENEYE_Name	2-(4-methoxyphenyl)-5-(2-methyl-1,4-dihydroindeno[1,2-b]pyrrol-3-yl)-1,3,4-thiadiazole
SMILES	c1ccc2c(c1)-c3c(c(c([nH]3)C)c4nnc(s4)c5ccc(cc5)OC)C2
Canonical_SMILES	COc1ccc(cc1)c1nnc(s1)c1c(C)[nH]c2c1Cc1c2cccc1
InChI	1/C21H17N3OS/c1-12-18(17-11-14-5-3-4-6-16(14)19(17)22-12)21-24-23-20(26-21)13-7-9-15(25-2)10-8-13/h3-10,22H,11H2,1-2H3
InChI_3D	1S/C21H17N3OS/c1-12-18(17-11-14-5-3-4-6-16(14)19(17)22-12)21-24-23-20(26-21)13-7-9-15(25-2)10-8-13/h3-10,22H,11H2,1-2H3
AuxInfo	1/0/N:20,21,2,1,6,3,4,5,7,8,19,16,9,12,14,10,13,11,15,17,18,24,22,23,25,26/E:(7,8)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;;d6s10;s11;s7d8;s10d13;d11;s9;s11;s12s13;s16;;d17;d18s22;s15s16;s14s21;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s20;s21;s21;s21;s24;/rC:.0051,1.0055,0;;.8736,1.5067,0;5.6601,-2.7729,0;7.3069,-2.2266,0;.8635,-.5043,0;5.9766,-3.727,0;7.6234,-3.1807,0;6.3269,-2.0276,0;1.7426,.9967,0;4.2422,.8118,0;1.7415,-.0079,0;3.2908,.4981,0;6.9598,-3.9357,0;2.6984,1.3061,0;4.2379,1.8138,0;6.012,-1.0784,0;5.0537,.2275,0;2.6967,-.3194,0;5.0443,2.4051,0;6.6101,-5.6321,0;6.5949,-.264,0;6.0024,.5435,0;3.2838,2.1191,0;7.2747,-4.8849,0;5.055,-.7729,0;-.4273,1.2566,0;-.4343,-.2478,0;.8754,2.0067,0;5.1706,-2.6712,0;7.6386,-1.8525,0;.86,-1.0043,0;5.6432,-4.0996,0;8.1134,-3.2802,0;3.1296,-.5696,0;2.493,-.776,0;4.7487,2.8083,0;5.4476,2.7008,0;5.34,2.0019,0;6.9837,-5.9644,0;6.2365,-5.2998,0;6.2778,-6.0057,0;3.1272,2.5939,0;
Duplicates	CHEMBL5197576
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197576.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197576.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197576.sdf