CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103714 (3825)

Formula C₁₈H₂₀N₄O₂S₂

MW 388.5

InChIKey VBDQMJNIWDFAKI-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 4.3701

PSA 134.45

MR 104.248

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.70397

PM7_Total_Energy_ev -4168.73472

PM7_Electronic_Energy_ev -34782.42368

PM7_Dipole_Debye 4.55657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.711

PM7_LUMO_Energy_ev -1.133

PM7_COSMO_Area_square_ang 357.19

PM7_COSMO_Volue_cubic_ang 464.91

PM7_Electron_Affinity_ev 1.133

PM7_Ionization_Energy_ev 8.711

PM7_Energy_Gap_ev 7.578

PM7_Global_Hardness_ev 3.789

PM7_Global_Softness_ev 0.26392187912377935

PM7_Chemical_Potential_ev -4.922

PM7_Electronigativity_ev 4.922

PM7_Back_Donation_Energy_ev -0.94725

PM7_Electrophilicity_ev 3.1968968065452628

OPENEYE_Name ~{N}-[5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]thiazol-2-yl]-2-(3-pyridyl)acetamide

SMILES c1cc(cnc1)CC(=O)Nc2ncc(s2)SCc3ncc(o3)C(C)(C)C

Canonical_SMILES O=C(Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C)Cc1cccnc1

InChI 1/C18H20N4O2S2/c1-18(2,3)13-9-20-15(24-13)11-25-16-10-21-17(26-16)22-14(23)7-12-5-4-6-19-8-12/h4-6,8-10H,7,11H2,1-3H3,(H,21,22,23)/f/h22H

InChI_3D 1S/C18H20N4O2S2/c1-18(2,3)13-9-20-15(24-13)11-25-16-10-21-17(26-16)22-14(23)7-12-5-4-6-19-8-12/h4-6,8-10H,7,11H2,1-3H3,(H,21,22,23)

AuxInfo 1/1/N:13,14,15,1,2,3,16,4,5,6,17,7,8,12,10,9,11,18,19,20,21,22,23,24,26,25/E:(1,2,3)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNOOSSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5;d6;;;;;;;s7s12;s10;s8s13s14s15;d3s4;s5d10;s6d11;s11s12;d12;s8s10;s9s11;s9s17;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s22;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;3.3335,-5.1963,0;5.9161,-.8466,0;.8675,.4975,0;4.1434,-5.7828,0;5.4137,-1.7113,0;4.6456,-4.243,0;4.3301,-.5075,0;2.5981,-.505,0;3.142,-6.7814,0;5.142,-6.7843,0;4.1405,-7.7828,0;1.7328,-.0038,0;5.2331,-3.4339,0;4.142,-6.7828,0;0,2.0104,0;3.6439,-4.2443,0;5.2462,-.1023,0;3.4648,-.0063,0;2.5966,-1.505,0;4.9553,-5.1985,0;4.4347,-1.5065,0;5.8207,-2.6247,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.858,-5.351,0;6.4135,-.7951,0;3.1427,-6.2814,0;3.1413,-7.2814,0;2.642,-6.7807,0;5.1413,-7.2843,0;5.1427,-6.2843,0;5.642,-6.785,0;3.6405,-7.7821,0;4.6405,-7.7836,0;4.1398,-8.2828,0;1.9834,.4289,0;1.4822,-.4364,0;5.6377,-3.7277,0;4.8285,-3.1401,0;3.4656,.4937,0;

Duplicates CHEMBL103714

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103714.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103714.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103714.sdf

Formula	C₁₈H₂₀N₄O₂S₂
MW	388.5
InChIKey	VBDQMJNIWDFAKI-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	4.3701
PSA	134.45
MR	104.248
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.70397
PM7_Total_Energy_ev	-4168.73472
PM7_Electronic_Energy_ev	-34782.42368
PM7_Dipole_Debye	4.55657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.711
PM7_LUMO_Energy_ev	-1.133
PM7_COSMO_Area_square_ang	357.19
PM7_COSMO_Volue_cubic_ang	464.91
PM7_Electron_Affinity_ev	1.133
PM7_Ionization_Energy_ev	8.711
PM7_Energy_Gap_ev	7.578
PM7_Global_Hardness_ev	3.789
PM7_Global_Softness_ev	0.26392187912377935
PM7_Chemical_Potential_ev	-4.922
PM7_Electronigativity_ev	4.922
PM7_Back_Donation_Energy_ev	-0.94725
PM7_Electrophilicity_ev	3.1968968065452628
OPENEYE_Name	~{N}-[5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]thiazol-2-yl]-2-(3-pyridyl)acetamide
SMILES	c1cc(cnc1)CC(=O)Nc2ncc(s2)SCc3ncc(o3)C(C)(C)C
Canonical_SMILES	O=C(Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C)Cc1cccnc1
InChI	1/C18H20N4O2S2/c1-18(2,3)13-9-20-15(24-13)11-25-16-10-21-17(26-16)22-14(23)7-12-5-4-6-19-8-12/h4-6,8-10H,7,11H2,1-3H3,(H,21,22,23)/f/h22H
InChI_3D	1S/C18H20N4O2S2/c1-18(2,3)13-9-20-15(24-13)11-25-16-10-21-17(26-16)22-14(23)7-12-5-4-6-19-8-12/h4-6,8-10H,7,11H2,1-3H3,(H,21,22,23)
AuxInfo	1/1/N:13,14,15,1,2,3,16,4,5,6,17,7,8,12,10,9,11,18,19,20,21,22,23,24,26,25/E:(1,2,3)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNOOSSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5;d6;;;;;;;s7s12;s10;s8s13s14s15;d3s4;s5d10;s6d11;s11s12;d12;s8s10;s9s11;s9s17;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s22;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;3.3335,-5.1963,0;5.9161,-.8466,0;.8675,.4975,0;4.1434,-5.7828,0;5.4137,-1.7113,0;4.6456,-4.243,0;4.3301,-.5075,0;2.5981,-.505,0;3.142,-6.7814,0;5.142,-6.7843,0;4.1405,-7.7828,0;1.7328,-.0038,0;5.2331,-3.4339,0;4.142,-6.7828,0;0,2.0104,0;3.6439,-4.2443,0;5.2462,-.1023,0;3.4648,-.0063,0;2.5966,-1.505,0;4.9553,-5.1985,0;4.4347,-1.5065,0;5.8207,-2.6247,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.858,-5.351,0;6.4135,-.7951,0;3.1427,-6.2814,0;3.1413,-7.2814,0;2.642,-6.7807,0;5.1413,-7.2843,0;5.1427,-6.2843,0;5.642,-6.785,0;3.6405,-7.7821,0;4.6405,-7.7836,0;4.1398,-8.2828,0;1.9834,.4289,0;1.4822,-.4364,0;5.6377,-3.7277,0;4.8285,-3.1401,0;3.4656,.4937,0;
Duplicates	CHEMBL103714
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103714.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103714.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103714.sdf