CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189524_t0 (103731)

Formula C₁₈H₂₀N₄OS

MW 340.44

InChIKey XKLAFGYKBRWMIK-QWOVJGMINA-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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 4.5164

PSA 87.64

MR 100.655

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.05476

PM7_Total_Energy_ev -3695.99937

PM7_Electronic_Energy_ev -27039.83457

PM7_Dipole_Debye 6.85266

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.433

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 370.87

PM7_COSMO_Volue_cubic_ang 407.53

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 8.433

PM7_Energy_Gap_ev 7.476

PM7_Global_Hardness_ev 3.738

PM7_Global_Softness_ev 0.2675227394328518

PM7_Chemical_Potential_ev -4.695

PM7_Electronigativity_ev 4.695

PM7_Back_Donation_Energy_ev -0.9345

PM7_Electrophilicity_ev 2.948505216693419

OPENEYE_Name 6-~{tert}-butyl-~{N}-[(~{E})-(4-methoxyphenyl)methyleneamino]thieno[3,2-d]pyrimidin-4-amine

SMILES c1cc(ccc1C=NNc2c3c(cc(s3)C(C)(C)C)ncn2)OC

Canonical_SMILES COc1ccc(cc1)/C=N/Nc1ncnc2c1sc(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/h5-11H,1-4H3,(H,19,20,22)/f/h22H

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/h5-11H,1-4H3,(H,19,20,22)/b21-10+

AuxInfo 1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5;s3d4;d8;d5;s10;s7;;;;;s11s14s15s16;d6s8;s6d12;w13;s12s21;s9s17;s10s11;s1;s2;s3;s4;s5;s6;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s22;/rC:2.5972,5.5138,0;3.4646,4.0113,0;3.4677,6.0164,0;4.3352,4.5139,0;2.6938,-.3125,0;;2.6001,4.5138,0;1.736,-.0012,0;4.3411,5.519,0;1.736,1.0058,0;3.2858,.5023,0;.868,1.5138,0;1.734,4.0138,0;4.2857,1.5024,0;4.2859,-.4976,0;5.2858,.5024,0;5.2071,7.019,0;4.2858,.5024,0;.868,-.4978,0;0,1.0058,0;1.734,3.0138,0;.868,2.5138,0;5.2071,6.019,0;2.6938,1.3169,0;2.1638,5.7632,0;3.4639,3.5113,0;3.4662,6.5164,0;4.7675,4.2626,0;2.8483,-.788,0;-.4327,-.2506,0;1.301,4.2638,0;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;4.7071,7.019,0;5.7071,7.019,0;5.2071,7.519,0;.435,2.7638,0;

Duplicates ChEBI189524_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189524_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189524_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189524_t0.sdf

Formula	C₁₈H₂₀N₄OS
MW	340.44
InChIKey	XKLAFGYKBRWMIK-QWOVJGMINA-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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	4.5164
PSA	87.64
MR	100.655
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.05476
PM7_Total_Energy_ev	-3695.99937
PM7_Electronic_Energy_ev	-27039.83457
PM7_Dipole_Debye	6.85266
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.433
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	370.87
PM7_COSMO_Volue_cubic_ang	407.53
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	8.433
PM7_Energy_Gap_ev	7.476
PM7_Global_Hardness_ev	3.738
PM7_Global_Softness_ev	0.2675227394328518
PM7_Chemical_Potential_ev	-4.695
PM7_Electronigativity_ev	4.695
PM7_Back_Donation_Energy_ev	-0.9345
PM7_Electrophilicity_ev	2.948505216693419
OPENEYE_Name	6-~{tert}-butyl-~{N}-[(~{E})-(4-methoxyphenyl)methyleneamino]thieno[3,2-d]pyrimidin-4-amine
SMILES	c1cc(ccc1C=NNc2c3c(cc(s3)C(C)(C)C)ncn2)OC
Canonical_SMILES	COc1ccc(cc1)/C=N/Nc1ncnc2c1sc(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/h5-11H,1-4H3,(H,19,20,22)/f/h22H
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/h5-11H,1-4H3,(H,19,20,22)/b21-10+
AuxInfo	1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5;s3d4;d8;d5;s10;s7;;;;;s11s14s15s16;d6s8;s6d12;w13;s12s21;s9s17;s10s11;s1;s2;s3;s4;s5;s6;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s22;/rC:2.5972,5.5138,0;3.4646,4.0113,0;3.4677,6.0164,0;4.3352,4.5139,0;2.6938,-.3125,0;;2.6001,4.5138,0;1.736,-.0012,0;4.3411,5.519,0;1.736,1.0058,0;3.2858,.5023,0;.868,1.5138,0;1.734,4.0138,0;4.2857,1.5024,0;4.2859,-.4976,0;5.2858,.5024,0;5.2071,7.019,0;4.2858,.5024,0;.868,-.4978,0;0,1.0058,0;1.734,3.0138,0;.868,2.5138,0;5.2071,6.019,0;2.6938,1.3169,0;2.1638,5.7632,0;3.4639,3.5113,0;3.4662,6.5164,0;4.7675,4.2626,0;2.8483,-.788,0;-.4327,-.2506,0;1.301,4.2638,0;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;4.7071,7.019,0;5.7071,7.019,0;5.2071,7.519,0;.435,2.7638,0;
Duplicates	ChEBI189524_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189524_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189524_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189524_t0.sdf