CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198407 (2541329)

Formula C₁₇H₁₂N₆O₃S

MW 380.38

InChIKey XWBRMBYBROYJPU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.0627

PSA 144.9

MR 96.6355

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.59997

PM7_Total_Energy_ev -4425.41818

PM7_Electronic_Energy_ev -31985.99902

PM7_Dipole_Debye 3.98335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.416

PM7_LUMO_Energy_ev -1.643

PM7_COSMO_Area_square_ang 376.98

PM7_COSMO_Volue_cubic_ang 409.39

PM7_Electron_Affinity_ev 1.643

PM7_Ionization_Energy_ev 9.416

PM7_Energy_Gap_ev 7.773

PM7_Global_Hardness_ev 3.8865

PM7_Global_Softness_ev 0.2573009134182426

PM7_Chemical_Potential_ev -5.5295

PM7_Electronigativity_ev 5.5295

PM7_Back_Donation_Energy_ev -0.971625

PM7_Electrophilicity_ev 3.933535346712981

OPENEYE_Name 6-(5-acetyl-2-thienyl)-2-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazin-3-one

SMILES c1cc(sc1c2ccc(=O)n(n2)Cc3nc(no3)c4ncccn4)C(=O)C

Canonical_SMILES CC(=O)c1ccc(s1)c1ccc(=O)n(n1)Cc1onc(n1)c1ncccn1

InChI 1/C17H12N6O3S/c1-10(24)12-4-5-13(27-12)11-3-6-15(25)23(21-11)9-14-20-17(22-26-14)16-18-7-2-8-19-16/h2-8H,9H2,1H3

InChI_3D 1S/C17H12N6O3S/c1-10(24)12-4-5-13(27-12)11-3-6-15(25)23(21-11)9-14-20-17(22-26-14)16-18-7-2-8-19-16/h2-8H,9H2,1H3

AuxInfo 1/0/N:16,3,11,2,1,12,4,5,17,15,13,7,6,10,14,8,9,18,19,20,22,21,23,25,24,26,27/E:(7,8)(18,19)/rA:39nCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHH/rB:s1;;d3;s3;d1;d2;;s8;;;d11;s6s11;s12;s7;s15;s10;s4d8;d5s8;s9d10;d9;d13;s14s17s22;d14;d15;s10s21;s6s7;s1;s2;s3;s4;s5;s11;s12;s16;s16;s16;s17;s17;/rC:2.7429,7.0732,0;2.4355,8.0264,0;;0,1.0051,0;.8674,-.4976,0;3.7428,7.0736,0;3.2457,8.6152,0;1.7348,1.0051,0;2.6023,1.5026,0;3.6876,2.7021,0;5.3233,6.3635,0;5.9123,5.5554,0;4.3284,6.263,0;5.5024,4.6377,0;3.2465,9.6152,0;2.3809,10.116,0;4.0955,3.6151,0;.8674,1.5126,0;1.7348,0,0;2.7086,2.4984,0;3.5156,1.0915,0;3.9184,5.3453,0;4.5034,4.5282,0;6.0915,3.8297,0;4.113,10.1145,0;4.1893,1.8366,0;4.0573,8.0233,0;2.4486,6.669,0;1.9601,8.1814,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;5.5273,6.8201,0;6.4096,5.6077,0;2.1306,9.6832,0;2.6313,10.5488,0;1.9481,10.3663,0;3.639,3.8191,0;4.552,3.4112,0;

Duplicates CHEMBL5198407

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198407.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198407.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198407.sdf

Formula	C₁₇H₁₂N₆O₃S
MW	380.38
InChIKey	XWBRMBYBROYJPU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.0627
PSA	144.9
MR	96.6355
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.59997
PM7_Total_Energy_ev	-4425.41818
PM7_Electronic_Energy_ev	-31985.99902
PM7_Dipole_Debye	3.98335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.416
PM7_LUMO_Energy_ev	-1.643
PM7_COSMO_Area_square_ang	376.98
PM7_COSMO_Volue_cubic_ang	409.39
PM7_Electron_Affinity_ev	1.643
PM7_Ionization_Energy_ev	9.416
PM7_Energy_Gap_ev	7.773
PM7_Global_Hardness_ev	3.8865
PM7_Global_Softness_ev	0.2573009134182426
PM7_Chemical_Potential_ev	-5.5295
PM7_Electronigativity_ev	5.5295
PM7_Back_Donation_Energy_ev	-0.971625
PM7_Electrophilicity_ev	3.933535346712981
OPENEYE_Name	6-(5-acetyl-2-thienyl)-2-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazin-3-one
SMILES	c1cc(sc1c2ccc(=O)n(n2)Cc3nc(no3)c4ncccn4)C(=O)C
Canonical_SMILES	CC(=O)c1ccc(s1)c1ccc(=O)n(n1)Cc1onc(n1)c1ncccn1
InChI	1/C17H12N6O3S/c1-10(24)12-4-5-13(27-12)11-3-6-15(25)23(21-11)9-14-20-17(22-26-14)16-18-7-2-8-19-16/h2-8H,9H2,1H3
InChI_3D	1S/C17H12N6O3S/c1-10(24)12-4-5-13(27-12)11-3-6-15(25)23(21-11)9-14-20-17(22-26-14)16-18-7-2-8-19-16/h2-8H,9H2,1H3
AuxInfo	1/0/N:16,3,11,2,1,12,4,5,17,15,13,7,6,10,14,8,9,18,19,20,22,21,23,25,24,26,27/E:(7,8)(18,19)/rA:39nCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHH/rB:s1;;d3;s3;d1;d2;;s8;;;d11;s6s11;s12;s7;s15;s10;s4d8;d5s8;s9d10;d9;d13;s14s17s22;d14;d15;s10s21;s6s7;s1;s2;s3;s4;s5;s11;s12;s16;s16;s16;s17;s17;/rC:2.7429,7.0732,0;2.4355,8.0264,0;;0,1.0051,0;.8674,-.4976,0;3.7428,7.0736,0;3.2457,8.6152,0;1.7348,1.0051,0;2.6023,1.5026,0;3.6876,2.7021,0;5.3233,6.3635,0;5.9123,5.5554,0;4.3284,6.263,0;5.5024,4.6377,0;3.2465,9.6152,0;2.3809,10.116,0;4.0955,3.6151,0;.8674,1.5126,0;1.7348,0,0;2.7086,2.4984,0;3.5156,1.0915,0;3.9184,5.3453,0;4.5034,4.5282,0;6.0915,3.8297,0;4.113,10.1145,0;4.1893,1.8366,0;4.0573,8.0233,0;2.4486,6.669,0;1.9601,8.1814,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;5.5273,6.8201,0;6.4096,5.6077,0;2.1306,9.6832,0;2.6313,10.5488,0;1.9481,10.3663,0;3.639,3.8191,0;4.552,3.4112,0;
Duplicates	CHEMBL5198407
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198407.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198407.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198407.sdf