CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08182 (7752)

Formula C₁₄H₁₅N₅O

MW 269.31

InChIKey ZHMRPXZRUZLCNL-HEBYQKOSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 4

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 1.53

logP 2.9721

PSA 89.71

MR 77.6301

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.49676

PM7_Total_Energy_ev -3147.17328

PM7_Electronic_Energy_ev -22649.80845

PM7_Dipole_Debye 1.91248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 280.67

PM7_COSMO_Volue_cubic_ang 321.17

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 8.262

PM7_Global_Hardness_ev 4.131

PM7_Global_Softness_ev 0.2420721374969741

PM7_Chemical_Potential_ev -4.76

PM7_Electronigativity_ev 4.76

PM7_Back_Donation_Energy_ev -1.03275

PM7_Electrophilicity_ev 2.74238683127572

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

SMILES c1cnc2c(c1OCCC)c(c[nH]2)c3ccnc(n3)N

Canonical_SMILES CCCOc1ccnc2c1c(c[nH]2)c1ccnc(n1)N

InChI 1/C14H15N5O/c1-2-7-20-11-4-6-16-13-12(11)9(8-18-13)10-3-5-17-14(15)19-10/h3-6,8H,2,7H2,1H3,(H,16,18)(H2,15,17,19)/f/h18H,15H2

InChI_3D 1S/C14H15N5O/c1-2-7-20-11-4-6-16-13-12(11)9(8-18-13)10-3-5-17-14(15)19-10/h3-6,8H,2,7H2,1H3,(H,16,18)(H2,15,17,19)

AuxInfo 1/1/N:12,13,2,1,4,3,14,5,7,9,8,6,10,11,19,15,16,18,17,20/F:m/rA:35nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5s6;s1d6;s2s7;s6;;;s12;s13;s3d10;s4d11;d9s11;s5s10;s11;s8s14;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s18;s19;s19;/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;-1.7301,3.0079,0;-.864,2.5079,0;.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;-1.4801,3.4409,0;-2.1631,3.2579,0;-1.9801,2.5749,0;-.614,2.9409,0;-1.114,2.0749,0;.252,2.4409,0;-.248,1.5749,0;2.8483,-1.7939,0;2.1242,4.1765,0;1.4823,3.5951,0;

Duplicates DB08182

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08182.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08182.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08182.sdf

Formula	C₁₄H₁₅N₅O
MW	269.31
InChIKey	ZHMRPXZRUZLCNL-HEBYQKOSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	4
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	1.53
logP	2.9721
PSA	89.71
MR	77.6301
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.49676
PM7_Total_Energy_ev	-3147.17328
PM7_Electronic_Energy_ev	-22649.80845
PM7_Dipole_Debye	1.91248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	280.67
PM7_COSMO_Volue_cubic_ang	321.17
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	8.262
PM7_Global_Hardness_ev	4.131
PM7_Global_Softness_ev	0.2420721374969741
PM7_Chemical_Potential_ev	-4.76
PM7_Electronigativity_ev	4.76
PM7_Back_Donation_Energy_ev	-1.03275
PM7_Electrophilicity_ev	2.74238683127572
OPENEYE_Name	4-(4-propoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILES	c1cnc2c(c1OCCC)c(c[nH]2)c3ccnc(n3)N
Canonical_SMILES	CCCOc1ccnc2c1c(c[nH]2)c1ccnc(n1)N
InChI	1/C14H15N5O/c1-2-7-20-11-4-6-16-13-12(11)9(8-18-13)10-3-5-17-14(15)19-10/h3-6,8H,2,7H2,1H3,(H,16,18)(H2,15,17,19)/f/h18H,15H2
InChI_3D	1S/C14H15N5O/c1-2-7-20-11-4-6-16-13-12(11)9(8-18-13)10-3-5-17-14(15)19-10/h3-6,8H,2,7H2,1H3,(H,16,18)(H2,15,17,19)
AuxInfo	1/1/N:12,13,2,1,4,3,14,5,7,9,8,6,10,11,19,15,16,18,17,20/F:m/rA:35nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5s6;s1d6;s2s7;s6;;;s12;s13;s3d10;s4d11;d9s11;s5s10;s11;s8s14;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s18;s19;s19;/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;-1.7301,3.0079,0;-.864,2.5079,0;.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;-1.4801,3.4409,0;-2.1631,3.2579,0;-1.9801,2.5749,0;-.614,2.9409,0;-1.114,2.0749,0;.252,2.4409,0;-.248,1.5749,0;2.8483,-1.7939,0;2.1242,4.1765,0;1.4823,3.5951,0;
Duplicates	DB08182
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08182.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08182.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08182.sdf