CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11837 (9558)

Formula C₁₃H₁₀FN₃

MW 227.24

InChIKey USUZGMWDZDXMDG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 2.42948

PSA 41.61

MR 60.308

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.46428

PM7_Total_Energy_ev -2754.25732

PM7_Electronic_Energy_ev -16568.23093

PM7_Dipole_Debye 4.30068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.556

PM7_LUMO_Energy_ev -1.454

PM7_COSMO_Area_square_ang 245.92

PM7_COSMO_Volue_cubic_ang 267.66

PM7_Electron_Affinity_ev 1.454

PM7_Ionization_Energy_ev 9.556

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -5.505

PM7_Electronigativity_ev 5.505

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 3.740437546284868

OPENEYE_Name 4-[(5~{R})-6,7-dihydro-5~{H}-pyrrolo[1,2-c]imidazol-5-yl]-3-fluoro-benzonitrile

SMILES C(#N)c1ccc(c(c1)F)C2CCc3n2cnc3

Canonical_SMILES N#Cc1ccc(c(c1)F)[C@H]1CCc2n1cnc2

InChI 1/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2

InChI_3D 1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1

AuxInfo 1/0/N:2,11,3,12,4,1,5,6,7,10,8,9,13,17,14,15,16/rA:27cCCCCCCCCCCCCCNNNFHHHHHHHHHH/rB:;d2;;;;s1s2d4;s3;s4d8;d5;s10;s11;s8s12;t1;s5d6;s6s10s13;s9;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;/rC:3.5441,3.1714,0;2.6659,1.6775,0;1.7985,1.1799,0;1.8068,3.1851,0;-2.5043,-.7942,0;-2.4879,.8237,0;2.6745,2.6775,0;.9308,1.6875,0;.9306,2.6926,0;-1.5501,-.4949,0;-.5952,-.8105,0;;-.5871,.8166,0;4.4136,3.6652,0;-3.084,.0206,0;-1.54,.5051,0;.0674,3.1975,0;3.0975,1.4251,0;1.7964,.6799,0;1.8112,3.6851,0;-2.6636,-1.2681,0;-2.6376,1.3008,0;-.1635,-1.0627,0;-.8009,-1.2662,0;.3732,.3327,0;.3699,-.3364,0;-.7903,1.2735,0;

Duplicates DB11837

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11837.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11837.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11837.sdf

Formula	C₁₃H₁₀FN₃
MW	227.24
InChIKey	USUZGMWDZDXMDG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	2.42948
PSA	41.61
MR	60.308
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.46428
PM7_Total_Energy_ev	-2754.25732
PM7_Electronic_Energy_ev	-16568.23093
PM7_Dipole_Debye	4.30068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.556
PM7_LUMO_Energy_ev	-1.454
PM7_COSMO_Area_square_ang	245.92
PM7_COSMO_Volue_cubic_ang	267.66
PM7_Electron_Affinity_ev	1.454
PM7_Ionization_Energy_ev	9.556
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-5.505
PM7_Electronigativity_ev	5.505
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	3.740437546284868
OPENEYE_Name	4-[(5~{R})-6,7-dihydro-5~{H}-pyrrolo[1,2-c]imidazol-5-yl]-3-fluoro-benzonitrile
SMILES	C(#N)c1ccc(c(c1)F)C2CCc3n2cnc3
Canonical_SMILES	N#Cc1ccc(c(c1)F)[C@H]1CCc2n1cnc2
InChI	1/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2
InChI_3D	1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1
AuxInfo	1/0/N:2,11,3,12,4,1,5,6,7,10,8,9,13,17,14,15,16/rA:27cCCCCCCCCCCCCCNNNFHHHHHHHHHH/rB:;d2;;;;s1s2d4;s3;s4d8;d5;s10;s11;s8s12;t1;s5d6;s6s10s13;s9;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;/rC:3.5441,3.1714,0;2.6659,1.6775,0;1.7985,1.1799,0;1.8068,3.1851,0;-2.5043,-.7942,0;-2.4879,.8237,0;2.6745,2.6775,0;.9308,1.6875,0;.9306,2.6926,0;-1.5501,-.4949,0;-.5952,-.8105,0;;-.5871,.8166,0;4.4136,3.6652,0;-3.084,.0206,0;-1.54,.5051,0;.0674,3.1975,0;3.0975,1.4251,0;1.7964,.6799,0;1.8112,3.6851,0;-2.6636,-1.2681,0;-2.6376,1.3008,0;-.1635,-1.0627,0;-.8009,-1.2662,0;.3732,.3327,0;.3699,-.3364,0;-.7903,1.2735,0;
Duplicates	DB11837
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11837.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11837.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11837.sdf