CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104037_s0 (4161)

Formula C₂₅H₂₂FNO

MW 371.45

InChIKey VXRLIUYZYDZKBE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.29

logP 6.7199

PSA 21.26

MR 115.537

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.35219

PM7_Total_Energy_ev -4314.06161

PM7_Electronic_Energy_ev -36800.46598

PM7_Dipole_Debye 4.92357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.958

PM7_LUMO_Energy_ev -0.45

PM7_COSMO_Area_square_ang 369.66

PM7_COSMO_Volue_cubic_ang 450.64

PM7_Electron_Affinity_ev 0.45

PM7_Ionization_Energy_ev 7.958

PM7_Energy_Gap_ev 7.508

PM7_Global_Hardness_ev 3.754

PM7_Global_Softness_ev 0.2663825253063399

PM7_Chemical_Potential_ev -4.204

PM7_Electronigativity_ev 4.204

PM7_Back_Donation_Energy_ev -0.9385

PM7_Electrophilicity_ev 2.353971230687267

OPENEYE_Name (5~{S})-9-fluoro-2,2,4-trimethyl-5-phenyl-1,5-dihydrochromeno[3,4-f]quinoline

SMILES c1ccc(cc1)C2c3c(ccc4c3C(=CC(N4)(C)C)C)-c5cc(ccc5O2)F

Canonical_SMILES Fc1ccc2c(c1)c1ccc3c(c1[C@@H](O2)c1ccccc1)C(=CC(N3)(C)C)C

InChI 1/C25H22FNO/c1-15-14-25(2,3)27-20-11-10-18-19-13-17(26)9-12-21(19)28-24(23(18)22(15)20)16-7-5-4-6-8-16/h4-14,24,27H,1-3H3

InChI_3D 1S/C25H22FNO/c1-15-14-25(2,3)27-20-11-10-18-19-13-17(26)9-12-21(19)28-24(23(18)22(15)20)16-7-5-4-6-8-16/h4-14,24,27H,1-3H3/t24-/m0/s1

AuxInfo 1/0/N:23,24,25,1,2,3,5,6,9,4,7,8,10,19,20,14,18,11,12,16,17,13,15,21,22,28,26,27/E:(2,3)(5,6)(7,8)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;;s4;s10s11;;d5s6;d11s13;s7d13;s8d12;s9d10;;s13d19;s14s15;s19;s20;s22;s22;s16s22;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:4.8144,-3.5177,0;3.8282,-3.3516,0;5.4558,-2.7504,0;2.6175,2.5304,0;3.48,-2.4086,0;5.1075,-1.8075,0;3.4803,3.0415,0;.8777,-.5071,0;;.8755,1.5228,0;2.6265,1.5291,0;1.7541,1.0205,0;4.3646,1.54,0;4.1178,-1.6318,0;3.5013,1.0306,0;4.3609,2.5455,0;1.755,.0051,0;.0014,1.016,0;6.1038,1.5495,0;5.2358,1.0428,0;3.5115,.0098,0;6.0953,2.5587,0;5.2407,.0428,0;6.6792,4.2084,0;7.8213,2.2697,0;5.2235,3.0515,0;2.6335,-.4996,0;-.8647,1.5158,0;4.9876,-3.9867,0;3.5092,-3.7366,0;5.9485,-2.8356,0;2.182,2.776,0;2.9869,-2.3256,0;5.4282,-1.4239,0;3.4748,3.5415,0;.8788,-1.0071,0;-.4332,-.2496,0;.874,2.0228,0;6.5385,1.3024,0;4.0033,.1003,0;5.7407,.0453,0;4.7407,.0404,0;5.2431,-.4572,0;6.2079,4.3752,0;7.1506,4.0416,0;6.846,4.6798,0;7.9038,2.7629,0;7.7387,1.7766,0;8.3144,2.1872,0;5.2195,3.5515,0;

Duplicates CHEMBL104037_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104037_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104037_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104037_s0.sdf

Formula	C₂₅H₂₂FNO
MW	371.45
InChIKey	VXRLIUYZYDZKBE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.29
logP	6.7199
PSA	21.26
MR	115.537
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.35219
PM7_Total_Energy_ev	-4314.06161
PM7_Electronic_Energy_ev	-36800.46598
PM7_Dipole_Debye	4.92357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.958
PM7_LUMO_Energy_ev	-0.45
PM7_COSMO_Area_square_ang	369.66
PM7_COSMO_Volue_cubic_ang	450.64
PM7_Electron_Affinity_ev	0.45
PM7_Ionization_Energy_ev	7.958
PM7_Energy_Gap_ev	7.508
PM7_Global_Hardness_ev	3.754
PM7_Global_Softness_ev	0.2663825253063399
PM7_Chemical_Potential_ev	-4.204
PM7_Electronigativity_ev	4.204
PM7_Back_Donation_Energy_ev	-0.9385
PM7_Electrophilicity_ev	2.353971230687267
OPENEYE_Name	(5~{S})-9-fluoro-2,2,4-trimethyl-5-phenyl-1,5-dihydrochromeno[3,4-f]quinoline
SMILES	c1ccc(cc1)C2c3c(ccc4c3C(=CC(N4)(C)C)C)-c5cc(ccc5O2)F
Canonical_SMILES	Fc1ccc2c(c1)c1ccc3c(c1[C@@H](O2)c1ccccc1)C(=CC(N3)(C)C)C
InChI	1/C25H22FNO/c1-15-14-25(2,3)27-20-11-10-18-19-13-17(26)9-12-21(19)28-24(23(18)22(15)20)16-7-5-4-6-8-16/h4-14,24,27H,1-3H3
InChI_3D	1S/C25H22FNO/c1-15-14-25(2,3)27-20-11-10-18-19-13-17(26)9-12-21(19)28-24(23(18)22(15)20)16-7-5-4-6-8-16/h4-14,24,27H,1-3H3/t24-/m0/s1
AuxInfo	1/0/N:23,24,25,1,2,3,5,6,9,4,7,8,10,19,20,14,18,11,12,16,17,13,15,21,22,28,26,27/E:(2,3)(5,6)(7,8)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;;s4;s10s11;;d5s6;d11s13;s7d13;s8d12;s9d10;;s13d19;s14s15;s19;s20;s22;s22;s16s22;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:4.8144,-3.5177,0;3.8282,-3.3516,0;5.4558,-2.7504,0;2.6175,2.5304,0;3.48,-2.4086,0;5.1075,-1.8075,0;3.4803,3.0415,0;.8777,-.5071,0;;.8755,1.5228,0;2.6265,1.5291,0;1.7541,1.0205,0;4.3646,1.54,0;4.1178,-1.6318,0;3.5013,1.0306,0;4.3609,2.5455,0;1.755,.0051,0;.0014,1.016,0;6.1038,1.5495,0;5.2358,1.0428,0;3.5115,.0098,0;6.0953,2.5587,0;5.2407,.0428,0;6.6792,4.2084,0;7.8213,2.2697,0;5.2235,3.0515,0;2.6335,-.4996,0;-.8647,1.5158,0;4.9876,-3.9867,0;3.5092,-3.7366,0;5.9485,-2.8356,0;2.182,2.776,0;2.9869,-2.3256,0;5.4282,-1.4239,0;3.4748,3.5415,0;.8788,-1.0071,0;-.4332,-.2496,0;.874,2.0228,0;6.5385,1.3024,0;4.0033,.1003,0;5.7407,.0453,0;4.7407,.0404,0;5.2431,-.4572,0;6.2079,4.3752,0;7.1506,4.0416,0;6.846,4.6798,0;7.9038,2.7629,0;7.7387,1.7766,0;8.3144,2.1872,0;5.2195,3.5515,0;
Duplicates	CHEMBL104037_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104037_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104037_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104037_s0.sdf