CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185193 (2526955)

Formula C₁₇H₁₄FNO

MW 267.3

InChIKey BUGUMQYNFOBMOA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 3.0593

PSA 20.31

MR 78.4035

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.63225

PM7_Total_Energy_ev -3224.3195

PM7_Electronic_Energy_ev -21719.95128

PM7_Dipole_Debye 4.01163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.293

PM7_LUMO_Energy_ev -0.589

PM7_COSMO_Area_square_ang 272.86

PM7_COSMO_Volue_cubic_ang 306.27

PM7_Electron_Affinity_ev 0.589

PM7_Ionization_Energy_ev 9.293

PM7_Energy_Gap_ev 8.704

PM7_Global_Hardness_ev 4.352

PM7_Global_Softness_ev 0.22977941176470587

PM7_Chemical_Potential_ev -4.941

PM7_Electronigativity_ev 4.941

PM7_Back_Donation_Energy_ev -1.088

PM7_Electrophilicity_ev 2.804857651654412

OPENEYE_Name (13~{a}~{S})-11-fluoro-5,6,13,13~{a}-tetrahydroisoquinolino[3,2-a]isoquinolin-8-one

SMILES c1ccc2c(c1)CCN3C2Cc4cc(ccc4C3=O)F

Canonical_SMILES Fc1ccc2c(c1)C[C@@H]1N(C2=O)CCc2c1cccc2

InChI 1/C17H14FNO/c18-13-5-6-15-12(9-13)10-16-14-4-2-1-3-11(14)7-8-19(16)17(15)20/h1-6,9,16H,7-8,10H2

InChI_3D 1S/C17H14FNO/c18-13-5-6-15-12(9-13)10-16-14-4-2-1-3-11(14)7-8-19(16)17(15)20/h1-6,9,16H,7-8,10H2/t16-/m0/s1

AuxInfo 1/0/N:1,2,4,5,6,3,14,16,7,15,9,11,12,10,8,17,13,20,18,19/rA:34cCCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s7d8;s6d7;s8;s9;s11;s14;s10s15;s13s16s17;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;/rC:;-.874,.5136,0;-5.2449,-2.9996,0;-.0106,-1.0132,0;-1.7588,.0143,0;-6.1156,-2.5002,0;-5.2449,-.9818,0;-4.3785,-2.5002,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3742,-1.4914,0;-6.1156,-1.4914,0;-3.5117,-3.0056,0;-.8964,-2.5132,0;-3.5031,-.9878,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-2.6355,-2.5051,0;-3.5161,-4.0056,0;-6.9831,-.994,0;.4353,.2461,0;-.8696,1.0136,0;-5.2444,-3.4996,0;.4201,-1.2671,0;-2.1902,.267,0;-6.5483,-2.7508,0;-5.2449,-.4818,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;

Duplicates CHEMBL5185193

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185193.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185193.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185193.sdf

Formula	C₁₇H₁₄FNO
MW	267.3
InChIKey	BUGUMQYNFOBMOA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	3.0593
PSA	20.31
MR	78.4035
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.63225
PM7_Total_Energy_ev	-3224.3195
PM7_Electronic_Energy_ev	-21719.95128
PM7_Dipole_Debye	4.01163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.293
PM7_LUMO_Energy_ev	-0.589
PM7_COSMO_Area_square_ang	272.86
PM7_COSMO_Volue_cubic_ang	306.27
PM7_Electron_Affinity_ev	0.589
PM7_Ionization_Energy_ev	9.293
PM7_Energy_Gap_ev	8.704
PM7_Global_Hardness_ev	4.352
PM7_Global_Softness_ev	0.22977941176470587
PM7_Chemical_Potential_ev	-4.941
PM7_Electronigativity_ev	4.941
PM7_Back_Donation_Energy_ev	-1.088
PM7_Electrophilicity_ev	2.804857651654412
OPENEYE_Name	(13~{a}~{S})-11-fluoro-5,6,13,13~{a}-tetrahydroisoquinolino[3,2-a]isoquinolin-8-one
SMILES	c1ccc2c(c1)CCN3C2Cc4cc(ccc4C3=O)F
Canonical_SMILES	Fc1ccc2c(c1)C[C@@H]1N(C2=O)CCc2c1cccc2
InChI	1/C17H14FNO/c18-13-5-6-15-12(9-13)10-16-14-4-2-1-3-11(14)7-8-19(16)17(15)20/h1-6,9,16H,7-8,10H2
InChI_3D	1S/C17H14FNO/c18-13-5-6-15-12(9-13)10-16-14-4-2-1-3-11(14)7-8-19(16)17(15)20/h1-6,9,16H,7-8,10H2/t16-/m0/s1
AuxInfo	1/0/N:1,2,4,5,6,3,14,16,7,15,9,11,12,10,8,17,13,20,18,19/rA:34cCCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s7d8;s6d7;s8;s9;s11;s14;s10s15;s13s16s17;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;/rC:;-.874,.5136,0;-5.2449,-2.9996,0;-.0106,-1.0132,0;-1.7588,.0143,0;-6.1156,-2.5002,0;-5.2449,-.9818,0;-4.3785,-2.5002,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3742,-1.4914,0;-6.1156,-1.4914,0;-3.5117,-3.0056,0;-.8964,-2.5132,0;-3.5031,-.9878,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-2.6355,-2.5051,0;-3.5161,-4.0056,0;-6.9831,-.994,0;.4353,.2461,0;-.8696,1.0136,0;-5.2444,-3.4996,0;.4201,-1.2671,0;-2.1902,.267,0;-6.5483,-2.7508,0;-5.2449,-.4818,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;
Duplicates	CHEMBL5185193
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185193.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185193.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185193.sdf