CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198948 (2541900)

Formula C₁₈H₁₆FNO₂

MW 297.33

InChIKey GDJFVMOMNOMYBI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.0679

PSA 29.54

MR 84.8955

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.85678

PM7_Total_Energy_ev -3669.0692

PM7_Electronic_Energy_ev -25859.99776

PM7_Dipole_Debye 4.13469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 301.27

PM7_COSMO_Volue_cubic_ang 337.55

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 8.687

PM7_Global_Hardness_ev 4.3435

PM7_Global_Softness_ev 0.23022907793254288

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -1.085875

PM7_Electrophilicity_ev 2.6605336997812823

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

SMILES c1ccc2c(c1)C(=O)N3CCc4cc(c(cc4C3C2)OC)F

Canonical_SMILES COc1cc2c(cc1F)CCN1[C@H]2Cc2ccccc2C1=O

InChI 1/C18H16FNO2/c1-22-17-10-14-12(8-15(17)19)6-7-20-16(14)9-11-4-2-3-5-13(11)18(20)21/h2-5,8,10,16H,6-7,9H2,1H3

InChI_3D 1S/C18H16FNO2/c1-22-17-10-14-12(8-15(17)19)6-7-20-16(14)9-11-4-2-3-5-13(11)18(20)21/h2-5,8,10,16H,6-7,9H2,1H3/t16-/m0/s1

AuxInfo 1/0/N:18,2,1,4,3,15,16,6,14,5,8,10,7,9,12,17,11,13,22,19,20,21/rA:38cCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;d6s9;s5;s6d11;s7;s8;s10;s15;s9s14;;s13s16s17;d13;s11s18;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;/rC:-6.1156,-2.5002,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-5.2449,-.9818,0;-1.7588,.0143,0;-.0106,-1.0132,0;-4.3785,-2.5002,0;-4.3742,-1.4914,0;-1.7617,-.9968,0;-.8877,-1.5106,0;-.874,.5136,0;;-3.5117,-3.0056,0;-3.5031,-.9878,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-1.7269,2.0211,0;-2.6355,-2.5051,0;-3.5161,-4.0056,0;-.8652,1.5136,0;.8705,.4921,0;-6.5483,-2.7508,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;-5.2449,-.4818,0;-2.1902,.267,0;.4201,-1.2671,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-1.9806,1.5903,0;-1.4731,2.4519,0;-2.1577,2.2749,0;

Duplicates CHEMBL5198948

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198948.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198948.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198948.sdf

Formula	C₁₈H₁₆FNO₂
MW	297.33
InChIKey	GDJFVMOMNOMYBI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.0679
PSA	29.54
MR	84.8955
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.85678
PM7_Total_Energy_ev	-3669.0692
PM7_Electronic_Energy_ev	-25859.99776
PM7_Dipole_Debye	4.13469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	301.27
PM7_COSMO_Volue_cubic_ang	337.55
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	8.687
PM7_Global_Hardness_ev	4.3435
PM7_Global_Softness_ev	0.23022907793254288
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-1.085875
PM7_Electrophilicity_ev	2.6605336997812823
OPENEYE_Name	(13~{a}~{S})-3-fluoro-2-methoxy-5,6,13,13~{a}-tetrahydroisoquinolino[3,2-a]isoquinolin-8-one
SMILES	c1ccc2c(c1)C(=O)N3CCc4cc(c(cc4C3C2)OC)F
Canonical_SMILES	COc1cc2c(cc1F)CCN1[C@H]2Cc2ccccc2C1=O
InChI	1/C18H16FNO2/c1-22-17-10-14-12(8-15(17)19)6-7-20-16(14)9-11-4-2-3-5-13(11)18(20)21/h2-5,8,10,16H,6-7,9H2,1H3
InChI_3D	1S/C18H16FNO2/c1-22-17-10-14-12(8-15(17)19)6-7-20-16(14)9-11-4-2-3-5-13(11)18(20)21/h2-5,8,10,16H,6-7,9H2,1H3/t16-/m0/s1
AuxInfo	1/0/N:18,2,1,4,3,15,16,6,14,5,8,10,7,9,12,17,11,13,22,19,20,21/rA:38cCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;d6s9;s5;s6d11;s7;s8;s10;s15;s9s14;;s13s16s17;d13;s11s18;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;/rC:-6.1156,-2.5002,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-5.2449,-.9818,0;-1.7588,.0143,0;-.0106,-1.0132,0;-4.3785,-2.5002,0;-4.3742,-1.4914,0;-1.7617,-.9968,0;-.8877,-1.5106,0;-.874,.5136,0;;-3.5117,-3.0056,0;-3.5031,-.9878,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-1.7269,2.0211,0;-2.6355,-2.5051,0;-3.5161,-4.0056,0;-.8652,1.5136,0;.8705,.4921,0;-6.5483,-2.7508,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;-5.2449,-.4818,0;-2.1902,.267,0;.4201,-1.2671,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-1.9806,1.5903,0;-1.4731,2.4519,0;-2.1577,2.2749,0;
Duplicates	CHEMBL5198948
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198948.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198948.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198948.sdf