CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08219_p0_t0 (7787)

Formula C₁₈H₂₀N₆OS

MW 368.46

InChIKey RPSZSAKYXPWBRR-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.339

PSA 116.7

MR 117.236

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.36384

PM7_Total_Energy_ev -4067.65127

PM7_Electronic_Energy_ev -32723.83386

PM7_Dipole_Debye 8.90529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.71

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 362.21

PM7_COSMO_Volue_cubic_ang 426.87

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 7.71

PM7_Energy_Gap_ev 6.563

PM7_Global_Hardness_ev 3.2815

PM7_Global_Softness_ev 0.30473868657626085

PM7_Chemical_Potential_ev -4.4285

PM7_Electronigativity_ev 4.4285

PM7_Back_Donation_Energy_ev -0.820375

PM7_Electrophilicity_ev 2.988208479353954

OPENEYE_Name 4-methyl-5-[(2~{Z})-2-(4-morpholinophenyl)imino-5~{H}-pyrimidin-4-yl]thiazol-2-amine

SMILES c1cc(ccc1N=C2N=CCC(=N2)c3c(nc(s3)N)C)N4CCOCC4

Canonical_SMILES Nc1nc(c(s1)C1=N/C(=Nc2ccc(cc2)N2CCOCC2)/N=CC1)C

InChI 1/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-5,7H,6,8-11H2,1H3,(H2,19,21)/f/h19H2

InChI_3D 1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-5,7H,6,8-11H2,1H3,(H2,19,21)/b22-18-

AuxInfo 1/1/N:18,1,2,3,4,13,10,14,15,16,17,8,5,6,11,7,9,12,24,20,19,22,21,23,25,26/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s7;;s10s11;;;s14;s15;s8;s8d9;d10s12;d11s12;s5w12;s6s14s15;s9;s16s17;s7s9;s1;s2;s3;s4;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s24;s24;/rC:4.3329,1.5001,0;3.4611,.0001,0;5.202,.995,0;4.3301,-.505,0;3.4668,1.0001,0;5.205,-.0101,0;.8674,-2.2476,0;.0566,-2.8329,0;1.3673,-3.7881,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;6.9356,-.0126,0;6.0638,-1.5126,0;7.8047,-.5177,0;6.9328,-2.0178,0;-.894,-2.5223,0;.3657,-3.7854,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;6.0696,-.5126,0;1.9537,-4.5981,0;7.8077,-1.5229,0;1.6784,-2.8331,0;4.3336,2.0001,0;3.027,-.248,0;5.635,1.245,0;4.3272,-1.005,0;-.4337,1.2538,0;-.1701,-.4702,0;-.4925,.0864,0;6.6146,.3707,0;7.2577,.3698,0;5.891,-1.9818,0;5.5718,-1.4234,0;7.9761,-.048,0;8.2972,-.604,0;7.2516,-2.403,0;6.6096,-2.3992,0;-1.0493,-2.9976,0;-.7386,-2.047,0;-1.3692,-2.367,0;2.451,-4.5467,0;1.7495,-5.0546,0;

Duplicates DB08219_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08219_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08219_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08219_p0_t0.sdf

Formula	C₁₈H₂₀N₆OS
MW	368.46
InChIKey	RPSZSAKYXPWBRR-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.339
PSA	116.7
MR	117.236
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.36384
PM7_Total_Energy_ev	-4067.65127
PM7_Electronic_Energy_ev	-32723.83386
PM7_Dipole_Debye	8.90529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.71
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	362.21
PM7_COSMO_Volue_cubic_ang	426.87
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	7.71
PM7_Energy_Gap_ev	6.563
PM7_Global_Hardness_ev	3.2815
PM7_Global_Softness_ev	0.30473868657626085
PM7_Chemical_Potential_ev	-4.4285
PM7_Electronigativity_ev	4.4285
PM7_Back_Donation_Energy_ev	-0.820375
PM7_Electrophilicity_ev	2.988208479353954
OPENEYE_Name	4-methyl-5-[(2~{Z})-2-(4-morpholinophenyl)imino-5~{H}-pyrimidin-4-yl]thiazol-2-amine
SMILES	c1cc(ccc1N=C2N=CCC(=N2)c3c(nc(s3)N)C)N4CCOCC4
Canonical_SMILES	Nc1nc(c(s1)C1=N/C(=Nc2ccc(cc2)N2CCOCC2)/N=CC1)C
InChI	1/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-5,7H,6,8-11H2,1H3,(H2,19,21)/f/h19H2
InChI_3D	1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-5,7H,6,8-11H2,1H3,(H2,19,21)/b22-18-
AuxInfo	1/1/N:18,1,2,3,4,13,10,14,15,16,17,8,5,6,11,7,9,12,24,20,19,22,21,23,25,26/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s7;;s10s11;;;s14;s15;s8;s8d9;d10s12;d11s12;s5w12;s6s14s15;s9;s16s17;s7s9;s1;s2;s3;s4;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s24;s24;/rC:4.3329,1.5001,0;3.4611,.0001,0;5.202,.995,0;4.3301,-.505,0;3.4668,1.0001,0;5.205,-.0101,0;.8674,-2.2476,0;.0566,-2.8329,0;1.3673,-3.7881,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;6.9356,-.0126,0;6.0638,-1.5126,0;7.8047,-.5177,0;6.9328,-2.0178,0;-.894,-2.5223,0;.3657,-3.7854,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;6.0696,-.5126,0;1.9537,-4.5981,0;7.8077,-1.5229,0;1.6784,-2.8331,0;4.3336,2.0001,0;3.027,-.248,0;5.635,1.245,0;4.3272,-1.005,0;-.4337,1.2538,0;-.1701,-.4702,0;-.4925,.0864,0;6.6146,.3707,0;7.2577,.3698,0;5.891,-1.9818,0;5.5718,-1.4234,0;7.9761,-.048,0;8.2972,-.604,0;7.2516,-2.403,0;6.6096,-2.3992,0;-1.0493,-2.9976,0;-.7386,-2.047,0;-1.3692,-2.367,0;2.451,-4.5467,0;1.7495,-5.0546,0;
Duplicates	DB08219_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08219_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08219_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08219_p0_t0.sdf