CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104451_s0 (4625)

Formula C₂₆H₂₄FNO₂

MW 401.48

InChIKey KVTIALKVENTGTL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.14

logP 6.7285

PSA 30.49

MR 122.029

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.73173

PM7_Total_Energy_ev -4759.00031

PM7_Electronic_Energy_ev -41499.04973

PM7_Dipole_Debye 5.50802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.946

PM7_LUMO_Energy_ev -0.429

PM7_COSMO_Area_square_ang 399.45

PM7_COSMO_Volue_cubic_ang 482.97

PM7_Electron_Affinity_ev 0.429

PM7_Ionization_Energy_ev 7.946

PM7_Energy_Gap_ev 7.517

PM7_Global_Hardness_ev 3.7585

PM7_Global_Softness_ev 0.26606358919781825

PM7_Chemical_Potential_ev -4.1875

PM7_Electronigativity_ev 4.1875

PM7_Back_Donation_Energy_ev -0.939625

PM7_Electrophilicity_ev 2.332733304509778

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

SMILES c1cc2c(c3c1-c4cc(ccc4OC3c5ccc(cc5)OC)F)C(=CC(N2)(C)C)C

Canonical_SMILES COc1ccc(cc1)[C@@H]1Oc2ccc(cc2c2c1c1C(=CC(Nc1cc2)(C)C)C)F

InChI 1/C26H24FNO2/c1-15-14-26(2,3)28-21-11-10-19-20-13-17(27)7-12-22(20)30-25(24(19)23(15)21)16-5-8-18(29-4)9-6-16/h5-14,25,28H,1-4H3

InChI_3D 1S/C26H24FNO2/c1-15-14-26(2,3)28-21-11-10-19-20-13-17(27)7-12-22(20)30-25(24(19)23(15)21)16-5-8-18(29-4)9-6-16/h5-14,25,28H,1-4H3/t25-/m0/s1

AuxInfo 1/0/N:23,24,25,26,2,3,8,6,7,1,4,5,9,19,20,13,18,17,10,11,15,16,12,14,21,22,30,27,29,28/E:(2,3)(5,6)(8,9)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;s3;d5;;s1;s9s10;;s2d3;d10s12;s4d12;s5d11;s6d7;s8d9;;s12d19;s13s14;s19;s20;s22;s22;;s15s22;s16s21;s17s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;/rC:2.6175,2.5304,0;5.104,-1.7979,0;3.4764,-2.3991,0;3.4803,3.0415,0;.8777,-.5071,0;5.4522,-2.7409,0;3.8247,-3.342,0;;.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;4.8144,-3.5177,0;.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;6.1465,-4.6247,0;5.2235,3.0515,0;2.6335,-.4996,0;5.1609,-4.4557,0;-.8647,1.5158,0;2.182,2.776,0;5.423,-1.4129,0;2.9838,-2.3139,0;3.4748,3.5415,0;.8788,-1.0071,0;5.9453,-2.8239,0;3.504,-3.7256,0;-.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;6.231,-4.1319,0;6.062,-5.1175,0;6.6393,-4.7092,0;5.2195,3.5515,0;

Duplicates CHEMBL104451_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104451_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104451_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104451_s0.sdf

Formula	C₂₆H₂₄FNO₂
MW	401.48
InChIKey	KVTIALKVENTGTL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.14
logP	6.7285
PSA	30.49
MR	122.029
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.73173
PM7_Total_Energy_ev	-4759.00031
PM7_Electronic_Energy_ev	-41499.04973
PM7_Dipole_Debye	5.50802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.946
PM7_LUMO_Energy_ev	-0.429
PM7_COSMO_Area_square_ang	399.45
PM7_COSMO_Volue_cubic_ang	482.97
PM7_Electron_Affinity_ev	0.429
PM7_Ionization_Energy_ev	7.946
PM7_Energy_Gap_ev	7.517
PM7_Global_Hardness_ev	3.7585
PM7_Global_Softness_ev	0.26606358919781825
PM7_Chemical_Potential_ev	-4.1875
PM7_Electronigativity_ev	4.1875
PM7_Back_Donation_Energy_ev	-0.939625
PM7_Electrophilicity_ev	2.332733304509778
OPENEYE_Name	(5~{S})-9-fluoro-5-(4-methoxyphenyl)-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline
SMILES	c1cc2c(c3c1-c4cc(ccc4OC3c5ccc(cc5)OC)F)C(=CC(N2)(C)C)C
Canonical_SMILES	COc1ccc(cc1)[C@@H]1Oc2ccc(cc2c2c1c1C(=CC(Nc1cc2)(C)C)C)F
InChI	1/C26H24FNO2/c1-15-14-26(2,3)28-21-11-10-19-20-13-17(27)7-12-22(20)30-25(24(19)23(15)21)16-5-8-18(29-4)9-6-16/h5-14,25,28H,1-4H3
InChI_3D	1S/C26H24FNO2/c1-15-14-26(2,3)28-21-11-10-19-20-13-17(27)7-12-22(20)30-25(24(19)23(15)21)16-5-8-18(29-4)9-6-16/h5-14,25,28H,1-4H3/t25-/m0/s1
AuxInfo	1/0/N:23,24,25,26,2,3,8,6,7,1,4,5,9,19,20,13,18,17,10,11,15,16,12,14,21,22,30,27,29,28/E:(2,3)(5,6)(8,9)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;s3;d5;;s1;s9s10;;s2d3;d10s12;s4d12;s5d11;s6d7;s8d9;;s12d19;s13s14;s19;s20;s22;s22;;s15s22;s16s21;s17s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;/rC:2.6175,2.5304,0;5.104,-1.7979,0;3.4764,-2.3991,0;3.4803,3.0415,0;.8777,-.5071,0;5.4522,-2.7409,0;3.8247,-3.342,0;;.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;4.8144,-3.5177,0;.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;6.1465,-4.6247,0;5.2235,3.0515,0;2.6335,-.4996,0;5.1609,-4.4557,0;-.8647,1.5158,0;2.182,2.776,0;5.423,-1.4129,0;2.9838,-2.3139,0;3.4748,3.5415,0;.8788,-1.0071,0;5.9453,-2.8239,0;3.504,-3.7256,0;-.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;6.231,-4.1319,0;6.062,-5.1175,0;6.6393,-4.7092,0;5.2195,3.5515,0;
Duplicates	CHEMBL104451_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104451_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104451_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104451_s0.sdf