CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07268 (6677)

Formula C₁₇H₁₅N₅O₂

MW 321.34

InChIKey QHPKKGUGRGRSGA-SRJLMZSRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 3.6146

PSA 113.16

MR 91.2373

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.15879

PM7_Total_Energy_ev -3811.76002

PM7_Electronic_Energy_ev -28235.33789

PM7_Dipole_Debye 3.28972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 323.88

PM7_COSMO_Volue_cubic_ang 369.42

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -4.747

PM7_Electronigativity_ev 4.747

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 2.8524062025316455

OPENEYE_Name 2-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzamide

SMILES c1ccc(c(c1)C(=O)N)Nc2ccnc(n2)Nc3cccc(c3)O

Canonical_SMILES Oc1cccc(c1)Nc1nccc(n1)Nc1ccccc1C(=O)N

InChI 1/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)/f/h20-21H,18H2

InChI_3D 1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,10,9,12,14,11,13,15,17,16,20,18,22,21,19,24,23/F:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;d4;s6d9;d5s11;d7s9;s8;;s11;s10d16;d15s16;s17;s13s15;s12s16;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s22;s24;/rC:-2.3892,-3.3778,0;-2.3921,-2.3778,0;5.2018,.9976,0;-1.5246,-3.8803,0;-1.5216,-1.8752,0;4.3351,1.4963,0;5.2004,-.0076,0;;3.4654,-.0051,0;0,1.0051,0;-.6541,-3.3777,0;3.4668,1.0001,0;-.6481,-2.3726,0;4.3322,-.5141,0;.8674,-.4976,0;1.7348,1.0051,0;.2105,-3.8803,0;.8674,1.5126,0;1.7348,0,0;.2075,-4.8803,0;.8674,-1.4976,0;2.6023,1.5026,0;1.078,-3.3828,0;4.3307,-1.5141,0;-2.8222,-3.6278,0;-2.8255,-2.1284,0;5.6349,1.2476,0;-1.5253,-4.3803,0;-1.5231,-1.3752,0;4.3358,1.9963,0;5.6338,-.2569,0;-.4327,-.2506,0;3.0313,-.2532,0;-.4337,1.2538,0;-.2262,-5.129,0;.6398,-5.1316,0;1.3004,-1.7476,0;2.6037,2.0026,0;4.7634,-1.7647,0;

Duplicates DB07268

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07268.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07268.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07268.sdf

Formula	C₁₇H₁₅N₅O₂
MW	321.34
InChIKey	QHPKKGUGRGRSGA-SRJLMZSRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	3.6146
PSA	113.16
MR	91.2373
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.15879
PM7_Total_Energy_ev	-3811.76002
PM7_Electronic_Energy_ev	-28235.33789
PM7_Dipole_Debye	3.28972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	323.88
PM7_COSMO_Volue_cubic_ang	369.42
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-4.747
PM7_Electronigativity_ev	4.747
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	2.8524062025316455
OPENEYE_Name	2-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzamide
SMILES	c1ccc(c(c1)C(=O)N)Nc2ccnc(n2)Nc3cccc(c3)O
Canonical_SMILES	Oc1cccc(c1)Nc1nccc(n1)Nc1ccccc1C(=O)N
InChI	1/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)/f/h20-21H,18H2
InChI_3D	1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,10,9,12,14,11,13,15,17,16,20,18,22,21,19,24,23/F:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;d4;s6d9;d5s11;d7s9;s8;;s11;s10d16;d15s16;s17;s13s15;s12s16;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s22;s24;/rC:-2.3892,-3.3778,0;-2.3921,-2.3778,0;5.2018,.9976,0;-1.5246,-3.8803,0;-1.5216,-1.8752,0;4.3351,1.4963,0;5.2004,-.0076,0;;3.4654,-.0051,0;0,1.0051,0;-.6541,-3.3777,0;3.4668,1.0001,0;-.6481,-2.3726,0;4.3322,-.5141,0;.8674,-.4976,0;1.7348,1.0051,0;.2105,-3.8803,0;.8674,1.5126,0;1.7348,0,0;.2075,-4.8803,0;.8674,-1.4976,0;2.6023,1.5026,0;1.078,-3.3828,0;4.3307,-1.5141,0;-2.8222,-3.6278,0;-2.8255,-2.1284,0;5.6349,1.2476,0;-1.5253,-4.3803,0;-1.5231,-1.3752,0;4.3358,1.9963,0;5.6338,-.2569,0;-.4327,-.2506,0;3.0313,-.2532,0;-.4337,1.2538,0;-.2262,-5.129,0;.6398,-5.1316,0;1.3004,-1.7476,0;2.6037,2.0026,0;4.7634,-1.7647,0;
Duplicates	DB07268
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07268.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07268.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07268.sdf