CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07149 (6530)

Formula C₁₃H₁₄FN₅O

MW 275.29

InChIKey LCBAQTCTQXHTJG-PDWSVUOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP 2.1505

PSA 96.69

MR 75.6513

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.78504

PM7_Total_Energy_ev -3477.56622

PM7_Electronic_Energy_ev -22996.28505

PM7_Dipole_Debye 5.12306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 283.35

PM7_COSMO_Volue_cubic_ang 310.25

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 8.419

PM7_Global_Hardness_ev 4.2095

PM7_Global_Softness_ev 0.2375579047392802

PM7_Chemical_Potential_ev -4.9585

PM7_Electronigativity_ev 4.9585

PM7_Back_Donation_Energy_ev -1.052375

PM7_Electrophilicity_ev 2.9203851110583203

OPENEYE_Name (7~{S})-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

SMILES c1cnc(nc1c2cc3c([nH]2)C(CNC3=O)CCF)N

Canonical_SMILES FCC[C@H]1CNC(=O)c2c1[nH]c(c2)c1ccnc(n1)N

InChI 1/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/f/h17H,15H2

InChI_3D 1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/t7-/m0/s1

AuxInfo 1/1/N:12,1,13,3,2,10,11,4,5,6,7,9,8,20,18,14,17,16,15,19/F:m/rA:34cCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2s5;d4;;s4;;s7s10;s11;s12;s3d8;d5s8;s6s7;s9s10;s8;d9;s13;s1;s2;s3;s10;s10;s11;s12;s12;s13;s13;s16;s17;s18;s18;/rC:4.7833,.3639,0;2.6938,-1.3184,0;5.7884,.3639,0;1.736,-1.0071,0;4.2858,-.5035,0;3.2858,-.5036,0;1.736,0,0;5.7885,-1.3709,0;.868,-1.5037,0;;.868,.5079,0;1.9955,1.8463,0;2.6398,2.6111,0;6.296,-.5034,0;4.7835,-1.3709,0;2.6938,.311,0;0,-1.0058,0;6.2861,-2.2383,0;.8674,-2.5037,0;3.284,3.3759,0;4.5327,.7965,0;2.8483,-1.7939,0;6.0372,.7977,0;-.4922,-.0878,0;-.1728,.4692,0;.5459,.8903,0;2.3779,1.5242,0;1.6131,2.1684,0;2.2574,2.9332,0;3.0221,2.289,0;2.8483,.7865,0;-.4327,-1.2564,0;6.7861,-2.2397,0;6.0349,-2.6706,0;

Duplicates DB07149

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07149.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07149.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07149.sdf

Formula	C₁₃H₁₄FN₅O
MW	275.29
InChIKey	LCBAQTCTQXHTJG-PDWSVUOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	2.1505
PSA	96.69
MR	75.6513
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.78504
PM7_Total_Energy_ev	-3477.56622
PM7_Electronic_Energy_ev	-22996.28505
PM7_Dipole_Debye	5.12306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	283.35
PM7_COSMO_Volue_cubic_ang	310.25
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	8.419
PM7_Global_Hardness_ev	4.2095
PM7_Global_Softness_ev	0.2375579047392802
PM7_Chemical_Potential_ev	-4.9585
PM7_Electronigativity_ev	4.9585
PM7_Back_Donation_Energy_ev	-1.052375
PM7_Electrophilicity_ev	2.9203851110583203
OPENEYE_Name	(7~{S})-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILES	c1cnc(nc1c2cc3c([nH]2)C(CNC3=O)CCF)N
Canonical_SMILES	FCC[C@H]1CNC(=O)c2c1[nH]c(c2)c1ccnc(n1)N
InChI	1/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/f/h17H,15H2
InChI_3D	1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/t7-/m0/s1
AuxInfo	1/1/N:12,1,13,3,2,10,11,4,5,6,7,9,8,20,18,14,17,16,15,19/F:m/rA:34cCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2s5;d4;;s4;;s7s10;s11;s12;s3d8;d5s8;s6s7;s9s10;s8;d9;s13;s1;s2;s3;s10;s10;s11;s12;s12;s13;s13;s16;s17;s18;s18;/rC:4.7833,.3639,0;2.6938,-1.3184,0;5.7884,.3639,0;1.736,-1.0071,0;4.2858,-.5035,0;3.2858,-.5036,0;1.736,0,0;5.7885,-1.3709,0;.868,-1.5037,0;;.868,.5079,0;1.9955,1.8463,0;2.6398,2.6111,0;6.296,-.5034,0;4.7835,-1.3709,0;2.6938,.311,0;0,-1.0058,0;6.2861,-2.2383,0;.8674,-2.5037,0;3.284,3.3759,0;4.5327,.7965,0;2.8483,-1.7939,0;6.0372,.7977,0;-.4922,-.0878,0;-.1728,.4692,0;.5459,.8903,0;2.3779,1.5242,0;1.6131,2.1684,0;2.2574,2.9332,0;3.0221,2.289,0;2.8483,.7865,0;-.4327,-1.2564,0;6.7861,-2.2397,0;6.0349,-2.6706,0;
Duplicates	DB07149
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07149.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07149.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07149.sdf