CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189524_t1 (103732)

Formula C₁₈H₂₀N₄OS

MW 340.44

InChIKey MGYJLUQKWHPVMX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 5.2813

PSA 87.97

MR 98.044

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.07821

PM7_Total_Energy_ev -3695.56568

PM7_Electronic_Energy_ev -27376.34812

PM7_Dipole_Debye 5.40492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev -1.183

PM7_COSMO_Area_square_ang 373.77

PM7_COSMO_Volue_cubic_ang 409.81

PM7_Electron_Affinity_ev 1.183

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 7.705

PM7_Global_Hardness_ev 3.8525

PM7_Global_Softness_ev 0.25957170668397145

PM7_Chemical_Potential_ev -5.0355

PM7_Electronigativity_ev 5.0355

PM7_Back_Donation_Energy_ev -0.963125

PM7_Electrophilicity_ev 3.290883874107722

OPENEYE_Name (~{E})-(6-~{tert}-butylthieno[3,2-d]pyrimidin-4-yl)-[(4-methoxyphenyl)methyl]diazene

SMILES c1cc(ccc1CN=Nc2c3c(cc(s3)C(C)(C)C)ncn2)OC

Canonical_SMILES COc1ccc(cc1)C/N=N/c1ncnc2c1sc(c2)C(C)(C)C

InChI 1/C18H20N4OS/c1-18(2,3)15-9-14-16(24-15)17(20-11-19-14)22-21-10-12-5-7-13(23-4)8-6-12/h5-9,11H,10H2,1-4H3

InChI_3D 1S/C18H20N4OS/c1-18(2,3)15-9-14-16(24-15)17(20-11-19-14)22-21-10-12-5-7-13(23-4)8-6-12/h5-9,11H,10H2,1-4H3/b22-21+

AuxInfo 1/0/N:14,15,16,17,1,2,3,4,5,13,6,7,9,8,11,10,12,18,19,20,21,22,23,24/E:(1,2,3)(5,6)(7,8)/rA:44nCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5;s3d4;d8;d5;s10;s7;;;;;s11s14s15s16;d6s8;s6d12;s13;s12w21;s9s17;s10s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-.8655,5.5113,0;.8695,5.5113,0;-.8655,6.5165,0;.8695,6.5165,0;2.6938,-.3125,0;;.002,5.0138,0;1.736,-.0012,0;.002,7.0242,0;1.736,1.0058,0;3.2858,.5023,0;.868,1.5138,0;.002,4.0138,0;4.2857,1.5024,0;4.2859,-.4976,0;5.2858,.5024,0;-.864,8.5242,0;4.2858,.5024,0;.868,-.4978,0;0,1.0058,0;.002,3.0138,0;.868,2.5138,0;.002,8.0242,0;2.6938,1.3169,0;-1.2982,5.2607,0;1.3021,5.2607,0;-1.2993,6.7652,0;1.3032,6.7652,0;2.8483,-.788,0;-.4327,-.2506,0;.502,4.0138,0;-.498,4.0138,0;4.7857,1.5024,0;3.7857,1.5023,0;4.2857,2.0024,0;4.7859,-.4976,0;3.7859,-.4977,0;4.2859,-.9976,0;5.2858,1.0024,0;5.2858,.0024,0;5.7858,.5024,0;-1.114,8.0912,0;-.614,8.9572,0;-1.2971,8.7742,0;

Duplicates ChEBI189524_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189524_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189524_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189524_t1.sdf

Formula	C₁₈H₂₀N₄OS
MW	340.44
InChIKey	MGYJLUQKWHPVMX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	5.2813
PSA	87.97
MR	98.044
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.07821
PM7_Total_Energy_ev	-3695.56568
PM7_Electronic_Energy_ev	-27376.34812
PM7_Dipole_Debye	5.40492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	-1.183
PM7_COSMO_Area_square_ang	373.77
PM7_COSMO_Volue_cubic_ang	409.81
PM7_Electron_Affinity_ev	1.183
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	7.705
PM7_Global_Hardness_ev	3.8525
PM7_Global_Softness_ev	0.25957170668397145
PM7_Chemical_Potential_ev	-5.0355
PM7_Electronigativity_ev	5.0355
PM7_Back_Donation_Energy_ev	-0.963125
PM7_Electrophilicity_ev	3.290883874107722
OPENEYE_Name	(~{E})-(6-~{tert}-butylthieno[3,2-d]pyrimidin-4-yl)-[(4-methoxyphenyl)methyl]diazene
SMILES	c1cc(ccc1CN=Nc2c3c(cc(s3)C(C)(C)C)ncn2)OC
Canonical_SMILES	COc1ccc(cc1)C/N=N/c1ncnc2c1sc(c2)C(C)(C)C
InChI	1/C18H20N4OS/c1-18(2,3)15-9-14-16(24-15)17(20-11-19-14)22-21-10-12-5-7-13(23-4)8-6-12/h5-9,11H,10H2,1-4H3
InChI_3D	1S/C18H20N4OS/c1-18(2,3)15-9-14-16(24-15)17(20-11-19-14)22-21-10-12-5-7-13(23-4)8-6-12/h5-9,11H,10H2,1-4H3/b22-21+
AuxInfo	1/0/N:14,15,16,17,1,2,3,4,5,13,6,7,9,8,11,10,12,18,19,20,21,22,23,24/E:(1,2,3)(5,6)(7,8)/rA:44nCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5;s3d4;d8;d5;s10;s7;;;;;s11s14s15s16;d6s8;s6d12;s13;s12w21;s9s17;s10s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-.8655,5.5113,0;.8695,5.5113,0;-.8655,6.5165,0;.8695,6.5165,0;2.6938,-.3125,0;;.002,5.0138,0;1.736,-.0012,0;.002,7.0242,0;1.736,1.0058,0;3.2858,.5023,0;.868,1.5138,0;.002,4.0138,0;4.2857,1.5024,0;4.2859,-.4976,0;5.2858,.5024,0;-.864,8.5242,0;4.2858,.5024,0;.868,-.4978,0;0,1.0058,0;.002,3.0138,0;.868,2.5138,0;.002,8.0242,0;2.6938,1.3169,0;-1.2982,5.2607,0;1.3021,5.2607,0;-1.2993,6.7652,0;1.3032,6.7652,0;2.8483,-.788,0;-.4327,-.2506,0;.502,4.0138,0;-.498,4.0138,0;4.7857,1.5024,0;3.7857,1.5023,0;4.2857,2.0024,0;4.7859,-.4976,0;3.7859,-.4977,0;4.2859,-.9976,0;5.2858,1.0024,0;5.2858,.0024,0;5.7858,.5024,0;-1.114,8.0912,0;-.614,8.9572,0;-1.2971,8.7742,0;
Duplicates	ChEBI189524_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189524_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189524_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189524_t1.sdf