CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196633 (2539447)

Formula C₂₃H₂₁N₃O₃S

MW 419.5

InChIKey GOPBJIOHZZKKLH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.67

logP 5.1056

PSA 97.5

MR 118.021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.16618

PM7_Total_Energy_ev -4726.49675

PM7_Electronic_Energy_ev -38478.73753

PM7_Dipole_Debye 2.59676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 420.28

PM7_COSMO_Volue_cubic_ang 478.44

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 7.318

PM7_Global_Hardness_ev 3.659

PM7_Global_Softness_ev 0.2732987154960372

PM7_Chemical_Potential_ev -4.769

PM7_Electronigativity_ev 4.769

PM7_Back_Donation_Energy_ev -0.91475

PM7_Electrophilicity_ev 3.1078656736813337

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

SMILES c1ccc2c(c1)-c3c(c(c([nH]3)C)c4nnc(s4)c5cc(c(c(c5)OC)OC)OC)C2

Canonical_SMILES COc1cc(cc(c1OC)OC)c1nnc(s1)c1c(C)[nH]c2c1Cc1c2cccc1

InChI 1/C23H21N3O3S/c1-12-19(16-9-13-7-5-6-8-15(13)20(16)24-12)23-26-25-22(30-23)14-10-17(27-2)21(29-4)18(11-14)28-3/h5-8,10-11,24H,9H2,1-4H3

InChI_3D 1S/C23H21N3O3S/c1-12-19(16-9-13-7-5-6-8-15(13)20(16)24-12)23-26-25-22(30-23)14-10-17(27-2)21(29-4)18(11-14)28-3/h5-8,10-11,24H,9H2,1-4H3

AuxInfo 1/0/N:20,21,22,23,2,1,4,3,19,5,6,16,10,8,7,11,12,13,9,15,14,17,18,26,24,25,27,28,29,30/E:(2,3)(10,11)(17,18)(27,28)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;;d4s7;s9;s5;d6;d12s13;s7d11;d9;s8;s9;s10s11;s16;;;;d17;d18s24;s15s16;s12s21;s13s22;s14s23;s17s18;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;/rC:.0051,1.0055,0;;.8736,1.5067,0;.8635,-.5043,0;5.6601,-2.7729,0;7.3069,-2.2266,0;1.7426,.9967,0;6.3269,-2.0276,0;4.2422,.8118,0;1.7415,-.0079,0;3.2908,.4981,0;5.9766,-3.727,0;7.6234,-3.1807,0;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;4.331,-4.2674,0;8.921,-4.328,0;6.6101,-5.6321,0;6.5949,-.264,0;6.0024,.5435,0;3.2838,2.1191,0;5.3098,-4.4722,0;8.6034,-3.3797,0;7.2747,-4.8849,0;5.055,-.7729,0;-.4273,1.2566,0;-.4343,-.2478,0;.8754,2.0067,0;.86,-1.0043,0;5.1706,-2.6712,0;7.6386,-1.8525,0;3.1296,-.5696,0;2.493,-.776,0;4.7487,2.8083,0;5.4476,2.7008,0;5.34,2.0019,0;4.4334,-3.778,0;4.2286,-4.7568,0;3.8416,-4.165,0;8.4469,-4.4868,0;9.3951,-4.1691,0;9.0798,-4.8021,0;6.9837,-5.9644,0;6.2365,-5.2998,0;6.2778,-6.0057,0;3.1272,2.5939,0;

Duplicates CHEMBL5196633

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196633.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196633.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196633.sdf

Formula	C₂₃H₂₁N₃O₃S
MW	419.5
InChIKey	GOPBJIOHZZKKLH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.67
logP	5.1056
PSA	97.5
MR	118.021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.16618
PM7_Total_Energy_ev	-4726.49675
PM7_Electronic_Energy_ev	-38478.73753
PM7_Dipole_Debye	2.59676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	420.28
PM7_COSMO_Volue_cubic_ang	478.44
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	7.318
PM7_Global_Hardness_ev	3.659
PM7_Global_Softness_ev	0.2732987154960372
PM7_Chemical_Potential_ev	-4.769
PM7_Electronigativity_ev	4.769
PM7_Back_Donation_Energy_ev	-0.91475
PM7_Electrophilicity_ev	3.1078656736813337
OPENEYE_Name	2-(2-methyl-1,4-dihydroindeno[1,2-b]pyrrol-3-yl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazole
SMILES	c1ccc2c(c1)-c3c(c(c([nH]3)C)c4nnc(s4)c5cc(c(c(c5)OC)OC)OC)C2
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1nnc(s1)c1c(C)[nH]c2c1Cc1c2cccc1
InChI	1/C23H21N3O3S/c1-12-19(16-9-13-7-5-6-8-15(13)20(16)24-12)23-26-25-22(30-23)14-10-17(27-2)21(29-4)18(11-14)28-3/h5-8,10-11,24H,9H2,1-4H3
InChI_3D	1S/C23H21N3O3S/c1-12-19(16-9-13-7-5-6-8-15(13)20(16)24-12)23-26-25-22(30-23)14-10-17(27-2)21(29-4)18(11-14)28-3/h5-8,10-11,24H,9H2,1-4H3
AuxInfo	1/0/N:20,21,22,23,2,1,4,3,19,5,6,16,10,8,7,11,12,13,9,15,14,17,18,26,24,25,27,28,29,30/E:(2,3)(10,11)(17,18)(27,28)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;;d4s7;s9;s5;d6;d12s13;s7d11;d9;s8;s9;s10s11;s16;;;;d17;d18s24;s15s16;s12s21;s13s22;s14s23;s17s18;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;/rC:.0051,1.0055,0;;.8736,1.5067,0;.8635,-.5043,0;5.6601,-2.7729,0;7.3069,-2.2266,0;1.7426,.9967,0;6.3269,-2.0276,0;4.2422,.8118,0;1.7415,-.0079,0;3.2908,.4981,0;5.9766,-3.727,0;7.6234,-3.1807,0;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;4.331,-4.2674,0;8.921,-4.328,0;6.6101,-5.6321,0;6.5949,-.264,0;6.0024,.5435,0;3.2838,2.1191,0;5.3098,-4.4722,0;8.6034,-3.3797,0;7.2747,-4.8849,0;5.055,-.7729,0;-.4273,1.2566,0;-.4343,-.2478,0;.8754,2.0067,0;.86,-1.0043,0;5.1706,-2.6712,0;7.6386,-1.8525,0;3.1296,-.5696,0;2.493,-.776,0;4.7487,2.8083,0;5.4476,2.7008,0;5.34,2.0019,0;4.4334,-3.778,0;4.2286,-4.7568,0;3.8416,-4.165,0;8.4469,-4.4868,0;9.3951,-4.1691,0;9.0798,-4.8021,0;6.9837,-5.9644,0;6.2365,-5.2998,0;6.2778,-6.0057,0;3.1272,2.5939,0;
Duplicates	CHEMBL5196633
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196633.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196633.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196633.sdf