CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189902 (2532043)

Formula C₁₉H₁₇N₅O₃S₂

MW 427.5

InChIKey KSSZBACUSMREEJ-YVLNATIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 3.3337

PSA 179.61

MR 111.527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.51977

PM7_Total_Energy_ev -4732.07974

PM7_Electronic_Energy_ev -38822.5538

PM7_Dipole_Debye 3.41557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -1.374

PM7_COSMO_Area_square_ang 385.05

PM7_COSMO_Volue_cubic_ang 478.62

PM7_Electron_Affinity_ev 1.374

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 7.378

PM7_Global_Hardness_ev 3.689

PM7_Global_Softness_ev 0.27107617240444565

PM7_Chemical_Potential_ev -5.063

PM7_Electronigativity_ev 5.063

PM7_Back_Donation_Energy_ev -0.92225

PM7_Electrophilicity_ev 3.474379100027108

OPENEYE_Name 4-[5-[2-[4-(hydroxymethyl)triazol-1-yl]ethylcarbamoyl]-2-thienyl]benzothiophene-2-carboxamide

SMILES c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NCCn4cc(nn4)CO

Canonical_SMILES OCc1nnn(c1)CCNC(=O)c1ccc(s1)c1cccc2c1cc(s2)C(=O)N

InChI 1/C19H17N5O3S2/c20-18(26)17-8-13-12(2-1-3-14(13)29-17)15-4-5-16(28-15)19(27)21-6-7-24-9-11(10-25)22-23-24/h1-5,8-9,25H,6-7,10H2,(H2,20,26)(H,21,27)/f/h21H,20H2

InChI_3D 1S/C19H17N5O3S2/c20-18(26)17-8-13-12(2-1-3-14(13)29-17)15-4-5-16(28-15)19(27)21-6-7-24-9-11(10-25)22-23-24/h1-5,8-9,25H,6-7,10H2,(H2,20,26)(H,21,27)

AuxInfo 1/1/N:1,2,3,4,5,19,18,6,7,17,14,9,8,10,11,12,13,16,15,23,24,20,21,22,27,26,25,29,28/F:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNOOOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s6;s2d8;d3s8;d4s9;d5;d6;d7;s12;s13;s14;;s18;s14;d20;s7s18s21;s16;s15s19;d15;d16;s17;s10s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s23;s23;s24;s27;/rC:1.1904,9.1698,0;.6024,8.3538,0;2.1916,9.0744,0;-.5695,6.6311,0;-.8762,5.6778,0;2.6051,6.5253,0;;2.01,7.3378,0;1.0155,7.4424,0;2.5988,8.1548,0;.4304,6.6315,0;-.0656,5.0895,0;3.5617,6.8402,0;.3065,-.9518,0;-.0641,4.0895,0;4.373,6.2556,0;-.2823,-1.76,0;.8058,1.5908,0;.8042,2.5908,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;5.285,6.6659,0;.8027,3.5908,0;-.9293,3.5881,0;4.2724,5.2607,0;-.8712,-2.5683,0;3.5577,7.8472,0;.7456,5.682,0;.9839,9.6251,0;.1048,8.4034,0;2.4839,9.48,0;-.8641,7.0352,0;-1.3515,5.5224,0;2.4524,6.0492,0;-.4756,.1543,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3058,1.5916,0;.3058,1.59,0;.3042,2.59,0;1.3042,2.5916,0;5.3353,7.1634,0;5.6907,6.3736,0;1.2353,3.8415,0;-.6684,-3.0253,0;

Duplicates CHEMBL5189902

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189902.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189902.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189902.sdf

Formula	C₁₉H₁₇N₅O₃S₂
MW	427.5
InChIKey	KSSZBACUSMREEJ-YVLNATIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	3.3337
PSA	179.61
MR	111.527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.51977
PM7_Total_Energy_ev	-4732.07974
PM7_Electronic_Energy_ev	-38822.5538
PM7_Dipole_Debye	3.41557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-1.374
PM7_COSMO_Area_square_ang	385.05
PM7_COSMO_Volue_cubic_ang	478.62
PM7_Electron_Affinity_ev	1.374
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	7.378
PM7_Global_Hardness_ev	3.689
PM7_Global_Softness_ev	0.27107617240444565
PM7_Chemical_Potential_ev	-5.063
PM7_Electronigativity_ev	5.063
PM7_Back_Donation_Energy_ev	-0.92225
PM7_Electrophilicity_ev	3.474379100027108
OPENEYE_Name	4-[5-[2-[4-(hydroxymethyl)triazol-1-yl]ethylcarbamoyl]-2-thienyl]benzothiophene-2-carboxamide
SMILES	c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NCCn4cc(nn4)CO
Canonical_SMILES	OCc1nnn(c1)CCNC(=O)c1ccc(s1)c1cccc2c1cc(s2)C(=O)N
InChI	1/C19H17N5O3S2/c20-18(26)17-8-13-12(2-1-3-14(13)29-17)15-4-5-16(28-15)19(27)21-6-7-24-9-11(10-25)22-23-24/h1-5,8-9,25H,6-7,10H2,(H2,20,26)(H,21,27)/f/h21H,20H2
InChI_3D	1S/C19H17N5O3S2/c20-18(26)17-8-13-12(2-1-3-14(13)29-17)15-4-5-16(28-15)19(27)21-6-7-24-9-11(10-25)22-23-24/h1-5,8-9,25H,6-7,10H2,(H2,20,26)(H,21,27)
AuxInfo	1/1/N:1,2,3,4,5,19,18,6,7,17,14,9,8,10,11,12,13,16,15,23,24,20,21,22,27,26,25,29,28/F:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNOOOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s6;s2d8;d3s8;d4s9;d5;d6;d7;s12;s13;s14;;s18;s14;d20;s7s18s21;s16;s15s19;d15;d16;s17;s10s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s23;s23;s24;s27;/rC:1.1904,9.1698,0;.6024,8.3538,0;2.1916,9.0744,0;-.5695,6.6311,0;-.8762,5.6778,0;2.6051,6.5253,0;;2.01,7.3378,0;1.0155,7.4424,0;2.5988,8.1548,0;.4304,6.6315,0;-.0656,5.0895,0;3.5617,6.8402,0;.3065,-.9518,0;-.0641,4.0895,0;4.373,6.2556,0;-.2823,-1.76,0;.8058,1.5908,0;.8042,2.5908,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;5.285,6.6659,0;.8027,3.5908,0;-.9293,3.5881,0;4.2724,5.2607,0;-.8712,-2.5683,0;3.5577,7.8472,0;.7456,5.682,0;.9839,9.6251,0;.1048,8.4034,0;2.4839,9.48,0;-.8641,7.0352,0;-1.3515,5.5224,0;2.4524,6.0492,0;-.4756,.1543,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3058,1.5916,0;.3058,1.59,0;.3042,2.59,0;1.3042,2.5916,0;5.3353,7.1634,0;5.6907,6.3736,0;1.2353,3.8415,0;-.6684,-3.0253,0;
Duplicates	CHEMBL5189902
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189902.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189902.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189902.sdf