CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108230_s0 (8795)

Formula C₂₅H₂₁ClFNO

MW 405.9

InChIKey FHSXWSTVPUQKCJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

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 6.9

logP 7.3733

PSA 21.26

MR 120.547

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.68875

PM7_Total_Energy_ev -4567.65277

PM7_Electronic_Energy_ev -38941.50809

PM7_Dipole_Debye 5.62208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.028

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 389.65

PM7_COSMO_Volue_cubic_ang 473.45

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 8.028

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -4.28

PM7_Electronigativity_ev 4.28

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 2.4437566702241194

OPENEYE_Name (5~{S})-5-(4-chlorophenyl)-8-fluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline

SMILES c1cc2c(c3c1-c4ccc(cc4OC3c5ccc(cc5)Cl)F)C(=CC(N2)(C)C)C

Canonical_SMILES Clc1ccc(cc1)[C@@H]1Oc2cc(F)ccc2c2c1c1C(=CC(Nc1cc2)(C)C)C

InChI 1/C25H21ClFNO/c1-14-13-25(2,3)28-20-11-10-19-18-9-8-17(27)12-21(18)29-24(23(19)22(14)20)15-4-6-16(26)7-5-15/h4-13,24,28H,1-3H3

InChI_3D 1S/C25H21ClFNO/c1-14-13-25(2,3)28-20-11-10-19-18-9-8-17(27)12-21(18)29-24(23(19)22(14)20)15-4-6-16(26)7-5-15/h4-13,24,28H,1-3H3/t24-/m0/s1

AuxInfo 1/0/N:23,24,25,3,4,7,8,6,2,1,5,9,19,20,13,18,17,11,10,15,16,12,14,21,22,29,28,26,27/E:(2,3)(4,5)(6,7)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCNOFClHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;s1;s2s10;;s3d4;d10s12;s5d12;s9d11;s6d9;s7d8;;s12d19;s13s14;s19;s20;s22;s22;s15s22;s16s21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:2.6175,2.5304,0;.8755,1.5228,0;5.104,-1.7979,0;3.4764,-2.3991,0;3.4803,3.0415,0;.0014,1.016,0;5.4522,-2.7409,0;3.8247,-3.342,0;.8777,-.5071,0;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;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;-.8664,-.4993,0;5.1609,-4.4557,0;2.182,2.776,0;.874,2.0228,0;5.423,-1.4129,0;2.9838,-2.3139,0;3.4748,3.5415,0;-.4317,1.2659,0;5.9453,-2.8239,0;3.504,-3.7256,0;.8788,-1.0071,0;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 CHEMBL108230_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108230_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108230_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108230_s0.sdf

Formula	C₂₅H₂₁ClFNO
MW	405.9
InChIKey	FHSXWSTVPUQKCJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
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	6.9
logP	7.3733
PSA	21.26
MR	120.547
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.68875
PM7_Total_Energy_ev	-4567.65277
PM7_Electronic_Energy_ev	-38941.50809
PM7_Dipole_Debye	5.62208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.028
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	389.65
PM7_COSMO_Volue_cubic_ang	473.45
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	8.028
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-4.28
PM7_Electronigativity_ev	4.28
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	2.4437566702241194
OPENEYE_Name	(5~{S})-5-(4-chlorophenyl)-8-fluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline
SMILES	c1cc2c(c3c1-c4ccc(cc4OC3c5ccc(cc5)Cl)F)C(=CC(N2)(C)C)C
Canonical_SMILES	Clc1ccc(cc1)[C@@H]1Oc2cc(F)ccc2c2c1c1C(=CC(Nc1cc2)(C)C)C
InChI	1/C25H21ClFNO/c1-14-13-25(2,3)28-20-11-10-19-18-9-8-17(27)12-21(18)29-24(23(19)22(14)20)15-4-6-16(26)7-5-15/h4-13,24,28H,1-3H3
InChI_3D	1S/C25H21ClFNO/c1-14-13-25(2,3)28-20-11-10-19-18-9-8-17(27)12-21(18)29-24(23(19)22(14)20)15-4-6-16(26)7-5-15/h4-13,24,28H,1-3H3/t24-/m0/s1
AuxInfo	1/0/N:23,24,25,3,4,7,8,6,2,1,5,9,19,20,13,18,17,11,10,15,16,12,14,21,22,29,28,26,27/E:(2,3)(4,5)(6,7)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCNOFClHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;s1;s2s10;;s3d4;d10s12;s5d12;s9d11;s6d9;s7d8;;s12d19;s13s14;s19;s20;s22;s22;s15s22;s16s21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:2.6175,2.5304,0;.8755,1.5228,0;5.104,-1.7979,0;3.4764,-2.3991,0;3.4803,3.0415,0;.0014,1.016,0;5.4522,-2.7409,0;3.8247,-3.342,0;.8777,-.5071,0;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;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;-.8664,-.4993,0;5.1609,-4.4557,0;2.182,2.776,0;.874,2.0228,0;5.423,-1.4129,0;2.9838,-2.3139,0;3.4748,3.5415,0;-.4317,1.2659,0;5.9453,-2.8239,0;3.504,-3.7256,0;.8788,-1.0071,0;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	CHEMBL108230_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108230_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108230_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108230_s0.sdf