CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100648_p0 (694)

Formula C₂₄H₂₃ClFNO₄

MW 443.9

InChIKey LPYONKUEGILTDF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 4.8872

PSA 59.75

MR 122.006

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.43491

PM7_Total_Energy_ev -5357.00771

PM7_Electronic_Energy_ev -41726.59108

PM7_Dipole_Debye 8.07532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 441.95

PM7_COSMO_Volue_cubic_ang 509.38

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 3.0179403035516774

OPENEYE_Name 3-chloro-7-[3-[4-(4-fluorobenzoyl)-1-piperidyl]propoxy]chromen-4-one

SMILES c1cc(cc2c1c(=O)c(co2)Cl)OCCCN3CCC(CC3)C(=O)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C(=O)C1CCN(CC1)CCCOc1ccc2c(c1)occ(c2=O)Cl

InChI 1/C24H23ClFNO4/c25-21-15-31-22-14-19(6-7-20(22)24(21)29)30-13-1-10-27-11-8-17(9-12-27)23(28)16-2-4-18(26)5-3-16/h2-7,14-15,17H,1,8-13H2

InChI_3D 1S/C24H23ClFNO4/c25-21-15-31-22-14-19(6-7-20(22)24(21)29)30-13-1-10-27-11-8-17(9-12-27)23(28)16-2-4-18(26)5-3-16/h2-7,14-15,17H,1,8-13H2

AuxInfo 1/0/N:22,2,3,5,6,4,1,17,18,23,19,20,24,7,13,9,21,12,11,8,15,10,16,14,31,30,25,27,26,29,28/E:(2,3)(4,5)(8,9)(11,12)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s4d7;s5d6;;s8;d13s14;s9;;;s17;s18;s16s17s18;;s22;s22;s19s20s23;d14;d16;s10s13;s11s24;s12;s15;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;/rC:2.6021,6.5052,0;1.4249,-3.0459,0;-.2049,-2.4509,0;1.7355,6.0049,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.863,7.5162,0;2.609,7.5052,0;.7807,-2.281,0;1.7392,8.0124,0;.866,6.5104,0;.0912,-4.1695,0;2.6157,9.5155,0;3.4786,8.002,0;3.4857,9.0083,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;4.3417,7.4971,0;2.1086,-1.169,0;1.7386,9.0166,0;0,6.0104,0;-.2517,-5.1089,0;4.3545,9.5034,0;3.0342,6.2536,0;1.9173,-2.9588,0;-.5253,-2.0671,0;1.7347,5.5049,0;1.4024,-4.3725,0;-1.0423,-3.48,0;.4307,7.7673,0;2.6184,10.0155,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;

Duplicates CHEMBL100648_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100648_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100648_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100648_p0.sdf

Formula	C₂₄H₂₃ClFNO₄
MW	443.9
InChIKey	LPYONKUEGILTDF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	4.8872
PSA	59.75
MR	122.006
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.43491
PM7_Total_Energy_ev	-5357.00771
PM7_Electronic_Energy_ev	-41726.59108
PM7_Dipole_Debye	8.07532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	441.95
PM7_COSMO_Volue_cubic_ang	509.38
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	3.0179403035516774
OPENEYE_Name	3-chloro-7-[3-[4-(4-fluorobenzoyl)-1-piperidyl]propoxy]chromen-4-one
SMILES	c1cc(cc2c1c(=O)c(co2)Cl)OCCCN3CCC(CC3)C(=O)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)C1CCN(CC1)CCCOc1ccc2c(c1)occ(c2=O)Cl
InChI	1/C24H23ClFNO4/c25-21-15-31-22-14-19(6-7-20(22)24(21)29)30-13-1-10-27-11-8-17(9-12-27)23(28)16-2-4-18(26)5-3-16/h2-7,14-15,17H,1,8-13H2
InChI_3D	1S/C24H23ClFNO4/c25-21-15-31-22-14-19(6-7-20(22)24(21)29)30-13-1-10-27-11-8-17(9-12-27)23(28)16-2-4-18(26)5-3-16/h2-7,14-15,17H,1,8-13H2
AuxInfo	1/0/N:22,2,3,5,6,4,1,17,18,23,19,20,24,7,13,9,21,12,11,8,15,10,16,14,31,30,25,27,26,29,28/E:(2,3)(4,5)(8,9)(11,12)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s4d7;s5d6;;s8;d13s14;s9;;;s17;s18;s16s17s18;;s22;s22;s19s20s23;d14;d16;s10s13;s11s24;s12;s15;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;/rC:2.6021,6.5052,0;1.4249,-3.0459,0;-.2049,-2.4509,0;1.7355,6.0049,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.863,7.5162,0;2.609,7.5052,0;.7807,-2.281,0;1.7392,8.0124,0;.866,6.5104,0;.0912,-4.1695,0;2.6157,9.5155,0;3.4786,8.002,0;3.4857,9.0083,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;4.3417,7.4971,0;2.1086,-1.169,0;1.7386,9.0166,0;0,6.0104,0;-.2517,-5.1089,0;4.3545,9.5034,0;3.0342,6.2536,0;1.9173,-2.9588,0;-.5253,-2.0671,0;1.7347,5.5049,0;1.4024,-4.3725,0;-1.0423,-3.48,0;.4307,7.7673,0;2.6184,10.0155,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;
Duplicates	CHEMBL100648_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100648_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100648_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100648_p0.sdf