CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192523_s0_p7 (2534915)

Formula C₁₁H₁₅FN₃O

MW 224.26

InChIKey JGRDPVUWSFRGMI-AKVIXMMLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 2.6768

PSA 81.14

MR 61.078

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.90085

PM7_Total_Energy_ev -2866.9656

PM7_Electronic_Energy_ev -17019.15975

PM7_Dipole_Debye 14.606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.815

PM7_LUMO_Energy_ev -3.809

PM7_COSMO_Area_square_ang 252.18

PM7_COSMO_Volue_cubic_ang 268.27

PM7_Electron_Affinity_ev 3.809

PM7_Ionization_Energy_ev 12.815

PM7_Energy_Gap_ev 9.006

PM7_Global_Hardness_ev 4.503

PM7_Global_Softness_ev 0.22207417277370642

PM7_Chemical_Potential_ev -8.312

PM7_Electronigativity_ev 8.312

PM7_Back_Donation_Energy_ev -1.12575

PM7_Electrophilicity_ev 7.671479458139018

OPENEYE_Name [amino-[[4-(4-fluorophenyl)-4-oxo-butyl]amino]methylene]ammonium

SMILES c1cc(ccc1C(=O)CCCNC(=[NH2+])N)F

Canonical_SMILES O=C(c1ccc(cc1)F)CCCNC(=[NH2])N

InChI 1/C11H14FN3O/c12-9-5-3-8(4-6-9)10(16)2-1-7-15-11(13)14/h3-6H,1-2,7H2,(H4,13,14,15)/p+1/fC11H15FN3O/h15H,13-14H2/q+1

InChI_3D 1S/C11H15FN3O/c12-9-5-3-8(4-6-9)10(16)2-1-7-15-11(13)14/h3-6,15H,1-2,7,13-14H2

AuxInfo 1/1/N:10,9,1,2,3,4,11,5,6,7,8,16,12,13,14,15/E:(3,4)(5,6)(13,14)/F:m/E:m/rA:31nCCCCCCCCCCCN+NNOFHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;s9;s10;d8;s8;s8s11;d7;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-3.4641,-4,0;-.866,-1.5,0;-1.7321,-2,0;-2.5981,-2.5,0;-2.5981,-4.5,0;-4.3301,-4.5,0;-3.4641,-3,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,-1.933,0;-1.116,-1.067,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-2.3481,-2.933,0;-2.8481,-2.067,0;-2.1651,-4.25,0;-4.3301,-5,0;-4.7631,-4.25,0;-3.8971,-2.75,0;-2.5981,-5,0;

Duplicates CHEMBL5192523_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192523_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192523_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192523_s0_p7.sdf

Formula	C₁₁H₁₅FN₃O
MW	224.26
InChIKey	JGRDPVUWSFRGMI-AKVIXMMLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	2.6768
PSA	81.14
MR	61.078
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.90085
PM7_Total_Energy_ev	-2866.9656
PM7_Electronic_Energy_ev	-17019.15975
PM7_Dipole_Debye	14.606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.815
PM7_LUMO_Energy_ev	-3.809
PM7_COSMO_Area_square_ang	252.18
PM7_COSMO_Volue_cubic_ang	268.27
PM7_Electron_Affinity_ev	3.809
PM7_Ionization_Energy_ev	12.815
PM7_Energy_Gap_ev	9.006
PM7_Global_Hardness_ev	4.503
PM7_Global_Softness_ev	0.22207417277370642
PM7_Chemical_Potential_ev	-8.312
PM7_Electronigativity_ev	8.312
PM7_Back_Donation_Energy_ev	-1.12575
PM7_Electrophilicity_ev	7.671479458139018
OPENEYE_Name	[amino-[[4-(4-fluorophenyl)-4-oxo-butyl]amino]methylene]ammonium
SMILES	c1cc(ccc1C(=O)CCCNC(=[NH2+])N)F
Canonical_SMILES	O=C(c1ccc(cc1)F)CCCNC(=[NH2])N
InChI	1/C11H14FN3O/c12-9-5-3-8(4-6-9)10(16)2-1-7-15-11(13)14/h3-6H,1-2,7H2,(H4,13,14,15)/p+1/fC11H15FN3O/h15H,13-14H2/q+1
InChI_3D	1S/C11H15FN3O/c12-9-5-3-8(4-6-9)10(16)2-1-7-15-11(13)14/h3-6,15H,1-2,7,13-14H2
AuxInfo	1/1/N:10,9,1,2,3,4,11,5,6,7,8,16,12,13,14,15/E:(3,4)(5,6)(13,14)/F:m/E:m/rA:31nCCCCCCCCCCCN+NNOFHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;s9;s10;d8;s8;s8s11;d7;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-3.4641,-4,0;-.866,-1.5,0;-1.7321,-2,0;-2.5981,-2.5,0;-2.5981,-4.5,0;-4.3301,-4.5,0;-3.4641,-3,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,-1.933,0;-1.116,-1.067,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-2.3481,-2.933,0;-2.8481,-2.067,0;-2.1651,-4.25,0;-4.3301,-5,0;-4.7631,-4.25,0;-3.8971,-2.75,0;-2.5981,-5,0;
Duplicates	CHEMBL5192523_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192523_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192523_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192523_s0_p7.sdf