CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04407 (4718)

Formula C₁₅H₁₅N₅OS

MW 313.38

InChIKey OTMLAWRVLMYMDF-YSFRZULJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 3.5454

PSA 111.2

MR 88.9784

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.18725

PM7_Total_Energy_ev -3446.98366

PM7_Electronic_Energy_ev -24250.4059

PM7_Dipole_Debye 4.16479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.237

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 329.94

PM7_COSMO_Volue_cubic_ang 356.74

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 8.237

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -4.471

PM7_Electronigativity_ev 4.471

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 2.6539884492830588

OPENEYE_Name 4-[[4-[4-methyl-2-(methylamino)thiazol-5-yl]pyrimidin-2-yl]amino]phenol

SMILES c1cc(ccc1Nc2nccc(n2)c3c(nc(s3)NC)C)O

Canonical_SMILES CNc1nc(c(s1)c1ccnc(n1)Nc1ccc(cc1)O)C

InChI 1/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-7-8-17-14(20-12)19-10-3-5-11(21)6-4-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20)/f/h16,19H

InChI_3D 1S/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-7-8-17-14(20-12)19-10-3-5-11(21)6-4-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20)

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,11,7,8,9,10,12,13,20,16,18,19,17,21,22/E:(3,4)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s9;d10;;;s11;;s6d12;d9s12;s11d13;s7s12;s13s15;s8;s10s13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s19;s20;s21;/rC:4.3329,1.5001,0;3.4611,.0001,0;5.202,.995,0;4.3301,-.505,0;;0,1.0051,0;3.4668,1.0001,0;5.205,-.0101,0;.8674,-.4976,0;.8674,-1.4976,0;1.6782,-2.0829,0;1.7348,1.0051,0;.3675,-3.0381,0;2.6287,-1.7723,0;-1.2136,-3.7453,0;.8674,1.5126,0;1.7348,0,0;1.3691,-3.0354,0;2.6023,1.5026,0;-.2189,-3.8481,0;6.0696,-.5126,0;.0564,-2.0831,0;4.3336,2.0001,0;3.027,-.248,0;5.635,1.245,0;4.3272,-1.005,0;-.4327,-.2506,0;-.4337,1.2538,0;2.7841,-2.2476,0;2.4734,-1.297,0;3.104,-1.617,0;-1.1622,-3.248,0;-1.265,-4.2427,0;-1.7109,-3.6939,0;2.6037,2.0026,0;-.0147,-4.3046,0;6.5033,-.2639,0;

Duplicates DB04407

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04407.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04407.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04407.sdf

Formula	C₁₅H₁₅N₅OS
MW	313.38
InChIKey	OTMLAWRVLMYMDF-YSFRZULJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	3.5454
PSA	111.2
MR	88.9784
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.18725
PM7_Total_Energy_ev	-3446.98366
PM7_Electronic_Energy_ev	-24250.4059
PM7_Dipole_Debye	4.16479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.237
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	329.94
PM7_COSMO_Volue_cubic_ang	356.74
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	8.237
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-4.471
PM7_Electronigativity_ev	4.471
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	2.6539884492830588
OPENEYE_Name	4-[[4-[4-methyl-2-(methylamino)thiazol-5-yl]pyrimidin-2-yl]amino]phenol
SMILES	c1cc(ccc1Nc2nccc(n2)c3c(nc(s3)NC)C)O
Canonical_SMILES	CNc1nc(c(s1)c1ccnc(n1)Nc1ccc(cc1)O)C
InChI	1/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-7-8-17-14(20-12)19-10-3-5-11(21)6-4-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20)/f/h16,19H
InChI_3D	1S/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-7-8-17-14(20-12)19-10-3-5-11(21)6-4-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20)
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,11,7,8,9,10,12,13,20,16,18,19,17,21,22/E:(3,4)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s9;d10;;;s11;;s6d12;d9s12;s11d13;s7s12;s13s15;s8;s10s13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s19;s20;s21;/rC:4.3329,1.5001,0;3.4611,.0001,0;5.202,.995,0;4.3301,-.505,0;;0,1.0051,0;3.4668,1.0001,0;5.205,-.0101,0;.8674,-.4976,0;.8674,-1.4976,0;1.6782,-2.0829,0;1.7348,1.0051,0;.3675,-3.0381,0;2.6287,-1.7723,0;-1.2136,-3.7453,0;.8674,1.5126,0;1.7348,0,0;1.3691,-3.0354,0;2.6023,1.5026,0;-.2189,-3.8481,0;6.0696,-.5126,0;.0564,-2.0831,0;4.3336,2.0001,0;3.027,-.248,0;5.635,1.245,0;4.3272,-1.005,0;-.4327,-.2506,0;-.4337,1.2538,0;2.7841,-2.2476,0;2.4734,-1.297,0;3.104,-1.617,0;-1.1622,-3.248,0;-1.265,-4.2427,0;-1.7109,-3.6939,0;2.6037,2.0026,0;-.0147,-4.3046,0;6.5033,-.2639,0;
Duplicates	DB04407
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04407.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04407.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04407.sdf