CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04101_p0_t1 (4398)

Formula C₁₀H₁₁N₅OS

MW 249.29

InChIKey KMEQMLWVPHUCFT-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.4257

PSA 108.37

MR 67.1157

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.01232

PM7_Total_Energy_ev -2776.94487

PM7_Electronic_Energy_ev -16901.30554

PM7_Dipole_Debye 1.74337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.229

PM7_LUMO_Energy_ev -1.274

PM7_COSMO_Area_square_ang 268.63

PM7_COSMO_Volue_cubic_ang 280.02

PM7_Electron_Affinity_ev 1.274

PM7_Ionization_Energy_ev 9.229

PM7_Energy_Gap_ev 7.955

PM7_Global_Hardness_ev 3.9775

PM7_Global_Softness_ev 0.251414204902577

PM7_Chemical_Potential_ev -5.2515

PM7_Electronigativity_ev 5.2515

PM7_Back_Donation_Energy_ev -0.994375

PM7_Electrophilicity_ev 3.4667821810182273

OPENEYE_Name 4-(2,4-dimethylthiazol-5-yl)-~{N}-(nitrosomethyl)pyrimidin-2-amine

SMILES c1cnc(nc1c2c(nc(s2)C)C)NCN=O

Canonical_SMILES O=NCNc1nccc(n1)c1sc(nc1C)C

InChI 1/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-4H,5H2,1-2H3,(H,11,12,15)/f/h12H

InChI_3D 1S/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-4H,5H2,1-2H3,(H,11,12,15)

AuxInfo 1/1/N:8,9,1,2,10,5,6,3,4,7,11,15,14,13,12,16,17/F:m/rA:28nCCCCCCCCCCNNNNNOSHHHHHHHHHHH/rB:d1;s1;s3;d4;;;s5;s6;;s2d7;d3s7;s5d6;s10;s7s10;d14;s4s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s15;/rC:;0,1.0051,0;.8674,-.4976,0;.8674,-2.2476,0;.0566,-2.8329,0;1.3673,-3.7881,0;1.7348,1.0051,0;-.894,-2.5223,0;1.9537,-4.5981,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;.3657,-3.7854,0;2.608,3.5026,0;2.6023,1.5026,0;1.7435,4.0051,0;1.6784,-2.8331,0;-.4327,-.2506,0;-.4337,1.2538,0;-1.0493,-2.9976,0;-.7386,-2.047,0;-1.3692,-2.367,0;1.5487,-4.8913,0;2.3587,-4.3049,0;2.2469,-5.0032,0;3.1052,2.5011,0;2.1052,2.504,0;3.0346,1.2513,0;

Duplicates DB04101_p0_t1;DB04101_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04101_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04101_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04101_p0_t1.sdf

Formula	C₁₀H₁₁N₅OS
MW	249.29
InChIKey	KMEQMLWVPHUCFT-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.4257
PSA	108.37
MR	67.1157
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.01232
PM7_Total_Energy_ev	-2776.94487
PM7_Electronic_Energy_ev	-16901.30554
PM7_Dipole_Debye	1.74337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.229
PM7_LUMO_Energy_ev	-1.274
PM7_COSMO_Area_square_ang	268.63
PM7_COSMO_Volue_cubic_ang	280.02
PM7_Electron_Affinity_ev	1.274
PM7_Ionization_Energy_ev	9.229
PM7_Energy_Gap_ev	7.955
PM7_Global_Hardness_ev	3.9775
PM7_Global_Softness_ev	0.251414204902577
PM7_Chemical_Potential_ev	-5.2515
PM7_Electronigativity_ev	5.2515
PM7_Back_Donation_Energy_ev	-0.994375
PM7_Electrophilicity_ev	3.4667821810182273
OPENEYE_Name	4-(2,4-dimethylthiazol-5-yl)-~{N}-(nitrosomethyl)pyrimidin-2-amine
SMILES	c1cnc(nc1c2c(nc(s2)C)C)NCN=O
Canonical_SMILES	O=NCNc1nccc(n1)c1sc(nc1C)C
InChI	1/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-4H,5H2,1-2H3,(H,11,12,15)/f/h12H
InChI_3D	1S/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-4H,5H2,1-2H3,(H,11,12,15)
AuxInfo	1/1/N:8,9,1,2,10,5,6,3,4,7,11,15,14,13,12,16,17/F:m/rA:28nCCCCCCCCCCNNNNNOSHHHHHHHHHHH/rB:d1;s1;s3;d4;;;s5;s6;;s2d7;d3s7;s5d6;s10;s7s10;d14;s4s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s15;/rC:;0,1.0051,0;.8674,-.4976,0;.8674,-2.2476,0;.0566,-2.8329,0;1.3673,-3.7881,0;1.7348,1.0051,0;-.894,-2.5223,0;1.9537,-4.5981,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;.3657,-3.7854,0;2.608,3.5026,0;2.6023,1.5026,0;1.7435,4.0051,0;1.6784,-2.8331,0;-.4327,-.2506,0;-.4337,1.2538,0;-1.0493,-2.9976,0;-.7386,-2.047,0;-1.3692,-2.367,0;1.5487,-4.8913,0;2.3587,-4.3049,0;2.2469,-5.0032,0;3.1052,2.5011,0;2.1052,2.504,0;3.0346,1.2513,0;
Duplicates	DB04101_p0_t1;DB04101_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04101_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04101_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04101_p0_t1.sdf