CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08219_p7_t0 (7789)

Formula C₁₈H₂₁N₆OS

MW 369.46

InChIKey RPSZSAKYXPWBRR-UYFJZMTANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.5532

PSA 128.19

MR 118.199

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 225.7716

PM7_Total_Energy_ev -4075.49641

PM7_Electronic_Energy_ev -32402.49494

PM7_Dipole_Debye 9.36078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.839

PM7_LUMO_Energy_ev -5.1

PM7_COSMO_Area_square_ang 374.43

PM7_COSMO_Volue_cubic_ang 424.89

PM7_Electron_Affinity_ev 5.1

PM7_Ionization_Energy_ev 10.839

PM7_Energy_Gap_ev 5.739

PM7_Global_Hardness_ev 2.8695

PM7_Global_Softness_ev 0.3484927687750479

PM7_Chemical_Potential_ev -7.9695

PM7_Electronigativity_ev 7.9695

PM7_Back_Donation_Energy_ev -0.717375

PM7_Electrophilicity_ev 11.066898457919498

OPENEYE_Name (~{Z})-[4-(2-amino-4-methyl-thiazol-5-yl)-5~{H}-pyrimidin-2-ylidene]-(4-morpholinophenyl)ammonium

SMILES c1cc(ccc1[NH+]=C2N=CCC(=N2)c3c(nc(s3)N)C)N4CCOCC4

Canonical_SMILES Nc1nc(c(s1)C1=N/C(=[NH]c2ccc(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)/p+1/fC18H21N6OS/h22H,19H2/q+1

InChI_3D 1S/C18H21N6OS/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/h2-5,7,22H,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:47nCCCCCCCCCCCCCCCCCCNNNN+NNOSHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;2.6037,2.0026,0;

Duplicates DB08219_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08219_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08219_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08219_p7_t0.sdf

Formula	C₁₈H₂₁N₆OS
MW	369.46
InChIKey	RPSZSAKYXPWBRR-UYFJZMTANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.5532
PSA	128.19
MR	118.199
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	225.7716
PM7_Total_Energy_ev	-4075.49641
PM7_Electronic_Energy_ev	-32402.49494
PM7_Dipole_Debye	9.36078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.839
PM7_LUMO_Energy_ev	-5.1
PM7_COSMO_Area_square_ang	374.43
PM7_COSMO_Volue_cubic_ang	424.89
PM7_Electron_Affinity_ev	5.1
PM7_Ionization_Energy_ev	10.839
PM7_Energy_Gap_ev	5.739
PM7_Global_Hardness_ev	2.8695
PM7_Global_Softness_ev	0.3484927687750479
PM7_Chemical_Potential_ev	-7.9695
PM7_Electronigativity_ev	7.9695
PM7_Back_Donation_Energy_ev	-0.717375
PM7_Electrophilicity_ev	11.066898457919498
OPENEYE_Name	(~{Z})-[4-(2-amino-4-methyl-thiazol-5-yl)-5~{H}-pyrimidin-2-ylidene]-(4-morpholinophenyl)ammonium
SMILES	c1cc(ccc1[NH+]=C2N=CCC(=N2)c3c(nc(s3)N)C)N4CCOCC4
Canonical_SMILES	Nc1nc(c(s1)C1=N/C(=[NH]c2ccc(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)/p+1/fC18H21N6OS/h22H,19H2/q+1
InChI_3D	1S/C18H21N6OS/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/h2-5,7,22H,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:47nCCCCCCCCCCCCCCCCCCNNNN+NNOSHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;2.6037,2.0026,0;
Duplicates	DB08219_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08219_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08219_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08219_p7_t0.sdf