CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08178 (7747)

Formula C₁₂H₁₁N₅O

MW 241.25

InChIKey GGEWEQJWGGJUHO-JLOFHYGUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 2.1919

PSA 89.71

MR 68.0161

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.68149

PM7_Total_Energy_ev -2847.16721

PM7_Electronic_Energy_ev -18753.76022

PM7_Dipole_Debye 1.84176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 248.67

PM7_COSMO_Volue_cubic_ang 275.94

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -4.794

PM7_Electronigativity_ev 4.794

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 2.7871011399466408

OPENEYE_Name 4-(4-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

SMILES c1cnc2c(c1OC)c(c[nH]2)c3ccnc(n3)N

Canonical_SMILES COc1ccnc2c1c(c[nH]2)c1ccnc(n1)N

InChI 1/C12H11N5O/c1-18-9-3-5-14-11-10(9)7(6-16-11)8-2-4-15-12(13)17-8/h2-6H,1H3,(H,14,16)(H2,13,15,17)/f/h16H,13H2

InChI_3D 1S/C12H11N5O/c1-18-9-3-5-14-11-10(9)7(6-16-11)8-2-4-15-12(13)17-8/h2-6H,1H3,(H,14,16)(H2,13,15,17)

AuxInfo 1/1/N:12,2,1,4,3,5,7,9,8,6,10,11,17,13,14,16,15,18/F:m/rA:29nCCCCCCCCCCCCNNNNNOHHHHHHHHHHH/rB:;d1;d2;;;d5s6;s1d6;s2s7;s6;;;s3d10;s4d11;d9s11;s5s10;s11;s8s12;s1;s2;s3;s4;s5;s12;s12;s12;s16;s17;s17;/rC:;3.9816,1.4672,0;0,-1.0058,0;4.2922,2.4231,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;.868,.5079,0;3.0029,1.262,0;1.736,-1.0071,0;2.6423,2.9593,0;.002,2.0079,0;.868,-1.5037,0;3.6241,3.1738,0;2.3317,2.0034,0;2.6938,-1.3184,0;1.9711,3.7005,0;.868,1.5079,0;-.4337,.2487,0;4.3156,1.0952,0;-.4327,-1.2564,0;4.7816,2.5256,0;3.7858,-.5036,0;-.248,1.5749,0;.252,2.4409,0;-.431,2.2579,0;2.8483,-1.7939,0;2.1242,4.1765,0;1.4823,3.5951,0;

Duplicates DB08178

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08178.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08178.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08178.sdf

Formula	C₁₂H₁₁N₅O
MW	241.25
InChIKey	GGEWEQJWGGJUHO-JLOFHYGUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	2.1919
PSA	89.71
MR	68.0161
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.68149
PM7_Total_Energy_ev	-2847.16721
PM7_Electronic_Energy_ev	-18753.76022
PM7_Dipole_Debye	1.84176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	248.67
PM7_COSMO_Volue_cubic_ang	275.94
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-4.794
PM7_Electronigativity_ev	4.794
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	2.7871011399466408
OPENEYE_Name	4-(4-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILES	c1cnc2c(c1OC)c(c[nH]2)c3ccnc(n3)N
Canonical_SMILES	COc1ccnc2c1c(c[nH]2)c1ccnc(n1)N
InChI	1/C12H11N5O/c1-18-9-3-5-14-11-10(9)7(6-16-11)8-2-4-15-12(13)17-8/h2-6H,1H3,(H,14,16)(H2,13,15,17)/f/h16H,13H2
InChI_3D	1S/C12H11N5O/c1-18-9-3-5-14-11-10(9)7(6-16-11)8-2-4-15-12(13)17-8/h2-6H,1H3,(H,14,16)(H2,13,15,17)
AuxInfo	1/1/N:12,2,1,4,3,5,7,9,8,6,10,11,17,13,14,16,15,18/F:m/rA:29nCCCCCCCCCCCCNNNNNOHHHHHHHHHHH/rB:;d1;d2;;;d5s6;s1d6;s2s7;s6;;;s3d10;s4d11;d9s11;s5s10;s11;s8s12;s1;s2;s3;s4;s5;s12;s12;s12;s16;s17;s17;/rC:;3.9816,1.4672,0;0,-1.0058,0;4.2922,2.4231,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;.868,.5079,0;3.0029,1.262,0;1.736,-1.0071,0;2.6423,2.9593,0;.002,2.0079,0;.868,-1.5037,0;3.6241,3.1738,0;2.3317,2.0034,0;2.6938,-1.3184,0;1.9711,3.7005,0;.868,1.5079,0;-.4337,.2487,0;4.3156,1.0952,0;-.4327,-1.2564,0;4.7816,2.5256,0;3.7858,-.5036,0;-.248,1.5749,0;.252,2.4409,0;-.431,2.2579,0;2.8483,-1.7939,0;2.1242,4.1765,0;1.4823,3.5951,0;
Duplicates	DB08178
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08178.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08178.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08178.sdf