CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100926_p0 (974)

Formula C₂₄H₂₃F₂NO₄

MW 427.45

InChIKey YITLARJHFARLBX-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 3.75

logP 4.3729

PSA 59.75

MR 116.954

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.66437

PM7_Total_Energy_ev -5555.56811

PM7_Electronic_Energy_ev -42097.31708

PM7_Dipole_Debye 7.94854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.032

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 430.93

PM7_COSMO_Volue_cubic_ang 496.73

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 9.032

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -4.963

PM7_Electronigativity_ev 4.963

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 3.02671037109855

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

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

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

InChI 1/C24H23F2NO4/c25-18-4-2-16(3-5-18)23(28)17-8-11-27(12-9-17)10-1-13-30-19-6-7-20-22(14-19)31-15-21(26)24(20)29/h2-7,14-15,17H,1,8-13H2

InChI_3D 1S/C24H23F2NO4/c25-18-4-2-16(3-5-18)23(28)17-8-11-27(12-9-17)10-1-13-30-19-6-7-20-22(14-19)31-15-21(26)24(20)29/h2-7,14-15,17H,1,8-13H2

AuxInfo 1/0/N:22,2,3,5,6,4,1,17,18,23,19,20,24,7,13,9,21,12,11,8,15,10,16,14,30,31,25,27,26,29,28/E:(2,3)(4,5)(8,9)(11,12)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFHHHHHHHHHHHHHHHHHHHHHHH/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 CHEMBL100926_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100926_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100926_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100926_p0.sdf

Formula	C₂₄H₂₃F₂NO₄
MW	427.45
InChIKey	YITLARJHFARLBX-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	3.75
logP	4.3729
PSA	59.75
MR	116.954
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.66437
PM7_Total_Energy_ev	-5555.56811
PM7_Electronic_Energy_ev	-42097.31708
PM7_Dipole_Debye	7.94854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.032
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	430.93
PM7_COSMO_Volue_cubic_ang	496.73
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	9.032
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-4.963
PM7_Electronigativity_ev	4.963
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	3.02671037109855
OPENEYE_Name	3-fluoro-7-[3-[4-(4-fluorobenzoyl)-1-piperidyl]propoxy]chromen-4-one
SMILES	c1cc(cc2c1c(=O)c(co2)F)OCCCN3CCC(CC3)C(=O)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)C1CCN(CC1)CCCOc1ccc2c(c1)occ(c2=O)F
InChI	1/C24H23F2NO4/c25-18-4-2-16(3-5-18)23(28)17-8-11-27(12-9-17)10-1-13-30-19-6-7-20-22(14-19)31-15-21(26)24(20)29/h2-7,14-15,17H,1,8-13H2
InChI_3D	1S/C24H23F2NO4/c25-18-4-2-16(3-5-18)23(28)17-8-11-27(12-9-17)10-1-13-30-19-6-7-20-22(14-19)31-15-21(26)24(20)29/h2-7,14-15,17H,1,8-13H2
AuxInfo	1/0/N:22,2,3,5,6,4,1,17,18,23,19,20,24,7,13,9,21,12,11,8,15,10,16,14,30,31,25,27,26,29,28/E:(2,3)(4,5)(8,9)(11,12)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFHHHHHHHHHHHHHHHHHHHHHHH/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	CHEMBL100926_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100926_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100926_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100926_p0.sdf