CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196763 (2539588)

Formula C₂₅H₃₁N₁₁O₃S

MW 565.65

InChIKey VHFJNRDIGWAHRD-SLSKDPHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 14

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.83

logP 3.0117

PSA 199.36

MR 154.099

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.6046

PM7_Total_Energy_ev -6595.75396

PM7_Electronic_Energy_ev -67000.02144

PM7_Dipole_Debye 3.47282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.439

PM7_LUMO_Energy_ev -1.471

PM7_COSMO_Area_square_ang 502.06

PM7_COSMO_Volue_cubic_ang 668.84

PM7_Electron_Affinity_ev 1.471

PM7_Ionization_Energy_ev 8.439

PM7_Energy_Gap_ev 6.968

PM7_Global_Hardness_ev 3.484

PM7_Global_Softness_ev 0.2870264064293915

PM7_Chemical_Potential_ev -4.955

PM7_Electronigativity_ev 4.955

PM7_Back_Donation_Energy_ev -0.871

PM7_Electrophilicity_ev 3.5235397531572903

OPENEYE_Name ~{N}-[6-[4-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-1-piperidyl]pyridazin-3-yl]-3-[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]propanamide

SMILES c1cc(c(cc1Cn2cc(nn2)CCC(=O)Nc3ccc(nn3)N4CCC(CC4)Nc5nnc(s5)N)OC)OC

Canonical_SMILES COc1cc(ccc1OC)Cn1nnc(c1)CCC(=O)Nc1ccc(nn1)N1CCC(CC1)Nc1nnc(s1)N

InChI 1/C25H31N11O3S/c1-38-19-5-3-16(13-20(19)39-2)14-36-15-18(29-34-36)4-8-23(37)28-21-6-7-22(31-30-21)35-11-9-17(10-12-35)27-25-33-32-24(26)40-25/h3,5-7,13,15,17H,4,8-12,14H2,1-2H3,(H2,26,32)(H,27,33)(H,28,30,37)/f/h27-28H,26H2

InChI_3D 1S/C25H31N11O3S/c1-38-19-5-3-16(13-20(19)39-2)14-36-15-18(29-34-36)4-8-23(37)28-21-6-7-22(31-30-21)35-11-9-17(10-12-35)27-25-33-32-24(26)40-25/h3,5-7,13,15,17H,4,8-12,14H2,1-2H3,(H2,26,32)(H,27,33)(H,28,30,37)

AuxInfo 1/1/N:21,22,1,24,2,4,3,25,16,17,18,19,5,23,6,7,20,10,8,9,12,11,15,13,14,34,36,35,26,28,27,29,30,31,33,32,37,38,39,40/E:(9,10)(11,12)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;s5d8;d6;s3;s4;;;;;;s16;s17;s16s17;;;s7;s10;s15s24;s10;d11;d12s27;d13;d14s29;d26;s6s23s31;s11s18s19;s13;s12s15;s14s20;d15;s8s21;s9s22;s13s14;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s34;s34;s35;s36;/rC:.7971,6.0518,0;.2046,6.8574,0;;.8674,-.4976,0;2.1978,7.0758,0;2.6636,3.5875,0;1.7916,6.1563,0;.6107,7.7769,0;1.6094,7.8907,0;3.471,2.9976,0;0,1.0051,0;1.7348,0,0;-5.6352,5.0691,0;-4.2018,4.3147,0;3.4668,-.0024,0;-2.6114,1.5027,0;-1.7483,3.0078,0;-1.7395,1.0026,0;-.8763,2.5077,0;-2.6114,2.5028,0;-.9757,8.4721,0;1.4234,9.6128,0;2.3806,5.3481,0;3.4696,1.9976,0;3.4682,.9976,0;4.2813,3.5862,0;.8674,1.5126,0;1.7348,1.0051,0;-5.8025,4.0816,0;-4.9163,3.6152,0;3.9741,4.5395,0;2.9695,4.54,0;-.8675,1.5026,0;-6.3339,5.7845,0;2.6001,-.5012,0;-3.2163,4.1449,0;4.3322,-.5036,0;.0182,8.5824,0;2.0135,8.8055,0;-4.641,5.2135,0;.595,5.5944,0;-.2925,6.803,0;-.4327,-.2506,0;.8674,-.9976,0;2.6951,7.128,0;2.1881,3.4329,0;-3.1039,1.5891,0;-2.7815,1.0326,0;-1.4284,3.392,0;-2.0715,3.3892,0;-2.0605,.6193,0;-1.4185,.6193,0;-.3833,2.4242,0;-.7076,2.9784,0;-3.1037,2.415,0;-.9205,7.9751,0;-1.0308,8.969,0;-1.4726,8.4169,0;1.827,9.9078,0;1.0197,9.3177,0;1.1283,10.0164,0;1.9765,5.0537,0;2.7847,5.6426,0;2.9696,1.9983,0;3.9696,1.9969,0;3.9682,.9969,0;2.9682,.9983,0;-6.1988,6.2659,0;-6.8184,5.6608,0;2.5994,-1.0012,0;-2.8964,4.5292,0;

Duplicates CHEMBL5196763

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196763.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196763.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196763.sdf

Formula	C₂₅H₃₁N₁₁O₃S
MW	565.65
InChIKey	VHFJNRDIGWAHRD-SLSKDPHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	14
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.83
logP	3.0117
PSA	199.36
MR	154.099
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.6046
PM7_Total_Energy_ev	-6595.75396
PM7_Electronic_Energy_ev	-67000.02144
PM7_Dipole_Debye	3.47282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.439
PM7_LUMO_Energy_ev	-1.471
PM7_COSMO_Area_square_ang	502.06
PM7_COSMO_Volue_cubic_ang	668.84
PM7_Electron_Affinity_ev	1.471
PM7_Ionization_Energy_ev	8.439
PM7_Energy_Gap_ev	6.968
PM7_Global_Hardness_ev	3.484
PM7_Global_Softness_ev	0.2870264064293915
PM7_Chemical_Potential_ev	-4.955
PM7_Electronigativity_ev	4.955
PM7_Back_Donation_Energy_ev	-0.871
PM7_Electrophilicity_ev	3.5235397531572903
OPENEYE_Name	~{N}-[6-[4-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-1-piperidyl]pyridazin-3-yl]-3-[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]propanamide
SMILES	c1cc(c(cc1Cn2cc(nn2)CCC(=O)Nc3ccc(nn3)N4CCC(CC4)Nc5nnc(s5)N)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)Cn1nnc(c1)CCC(=O)Nc1ccc(nn1)N1CCC(CC1)Nc1nnc(s1)N
InChI	1/C25H31N11O3S/c1-38-19-5-3-16(13-20(19)39-2)14-36-15-18(29-34-36)4-8-23(37)28-21-6-7-22(31-30-21)35-11-9-17(10-12-35)27-25-33-32-24(26)40-25/h3,5-7,13,15,17H,4,8-12,14H2,1-2H3,(H2,26,32)(H,27,33)(H,28,30,37)/f/h27-28H,26H2
InChI_3D	1S/C25H31N11O3S/c1-38-19-5-3-16(13-20(19)39-2)14-36-15-18(29-34-36)4-8-23(37)28-21-6-7-22(31-30-21)35-11-9-17(10-12-35)27-25-33-32-24(26)40-25/h3,5-7,13,15,17H,4,8-12,14H2,1-2H3,(H2,26,32)(H,27,33)(H,28,30,37)
AuxInfo	1/1/N:21,22,1,24,2,4,3,25,16,17,18,19,5,23,6,7,20,10,8,9,12,11,15,13,14,34,36,35,26,28,27,29,30,31,33,32,37,38,39,40/E:(9,10)(11,12)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;s5d8;d6;s3;s4;;;;;;s16;s17;s16s17;;;s7;s10;s15s24;s10;d11;d12s27;d13;d14s29;d26;s6s23s31;s11s18s19;s13;s12s15;s14s20;d15;s8s21;s9s22;s13s14;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s34;s34;s35;s36;/rC:.7971,6.0518,0;.2046,6.8574,0;;.8674,-.4976,0;2.1978,7.0758,0;2.6636,3.5875,0;1.7916,6.1563,0;.6107,7.7769,0;1.6094,7.8907,0;3.471,2.9976,0;0,1.0051,0;1.7348,0,0;-5.6352,5.0691,0;-4.2018,4.3147,0;3.4668,-.0024,0;-2.6114,1.5027,0;-1.7483,3.0078,0;-1.7395,1.0026,0;-.8763,2.5077,0;-2.6114,2.5028,0;-.9757,8.4721,0;1.4234,9.6128,0;2.3806,5.3481,0;3.4696,1.9976,0;3.4682,.9976,0;4.2813,3.5862,0;.8674,1.5126,0;1.7348,1.0051,0;-5.8025,4.0816,0;-4.9163,3.6152,0;3.9741,4.5395,0;2.9695,4.54,0;-.8675,1.5026,0;-6.3339,5.7845,0;2.6001,-.5012,0;-3.2163,4.1449,0;4.3322,-.5036,0;.0182,8.5824,0;2.0135,8.8055,0;-4.641,5.2135,0;.595,5.5944,0;-.2925,6.803,0;-.4327,-.2506,0;.8674,-.9976,0;2.6951,7.128,0;2.1881,3.4329,0;-3.1039,1.5891,0;-2.7815,1.0326,0;-1.4284,3.392,0;-2.0715,3.3892,0;-2.0605,.6193,0;-1.4185,.6193,0;-.3833,2.4242,0;-.7076,2.9784,0;-3.1037,2.415,0;-.9205,7.9751,0;-1.0308,8.969,0;-1.4726,8.4169,0;1.827,9.9078,0;1.0197,9.3177,0;1.1283,10.0164,0;1.9765,5.0537,0;2.7847,5.6426,0;2.9696,1.9983,0;3.9696,1.9969,0;3.9682,.9969,0;2.9682,.9983,0;-6.1988,6.2659,0;-6.8184,5.6608,0;2.5994,-1.0012,0;-2.8964,4.5292,0;
Duplicates	CHEMBL5196763
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196763.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196763.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196763.sdf