CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101076_p0 (1145)

Formula C₂₅H₂₆FNO₄

MW 423.48

InChIKey ZQIDWYHAGMEIHU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

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 3.91

logP 4.5422

PSA 59.75

MR 121.962

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.87672

PM7_Total_Energy_ev -5253.78647

PM7_Electronic_Energy_ev -41925.77205

PM7_Dipole_Debye 5.03184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 441.59

PM7_COSMO_Volue_cubic_ang 509.62

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -4.905

PM7_Electronigativity_ev 4.905

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 2.9724518161601186

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

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

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

InChI 1/C25H26FNO4/c1-17-16-31-23-15-21(7-8-22(23)24(17)28)30-14-2-11-27-12-9-19(10-13-27)25(29)18-3-5-20(26)6-4-18/h3-8,15-16,19H,2,9-14H2,1H3

InChI_3D 1S/C25H26FNO4/c1-17-16-31-23-15-21(7-8-22(23)24(17)28)30-14-2-11-27-12-9-19(10-13-27)25(29)18-3-5-20(26)6-4-18/h3-8,15-16,19H,2,9-14H2,1H3

AuxInfo 1/0/N:22,23,2,3,5,6,4,1,17,18,24,19,20,25,7,13,15,9,21,12,11,8,10,14,16,31,26,27,28,30,29/E:(3,4)(5,6)(9,10)(12,13)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s4d7;s5d6;;s8;d13s14;s9;;;s17;s18;s16s17s18;s15;;s23;s23;s19s20s24;d14;d16;s10s13;s11s25;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/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;;4.3545,9.5034,0;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;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;4.107,9.9378,0;4.602,9.069,0;4.7889,9.7509,0;-.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 CHEMBL101076_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101076_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101076_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101076_p0.sdf

Formula	C₂₅H₂₆FNO₄
MW	423.48
InChIKey	ZQIDWYHAGMEIHU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
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	3.91
logP	4.5422
PSA	59.75
MR	121.962
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.87672
PM7_Total_Energy_ev	-5253.78647
PM7_Electronic_Energy_ev	-41925.77205
PM7_Dipole_Debye	5.03184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	441.59
PM7_COSMO_Volue_cubic_ang	509.62
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-4.905
PM7_Electronigativity_ev	4.905
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	2.9724518161601186
OPENEYE_Name	7-[3-[4-(4-fluorobenzoyl)-1-piperidyl]propoxy]-3-methyl-chromen-4-one
SMILES	c1cc(cc2c1c(=O)c(co2)C)OCCCN3CCC(CC3)C(=O)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)C1CCN(CC1)CCCOc1ccc2c(c1)occ(c2=O)C
InChI	1/C25H26FNO4/c1-17-16-31-23-15-21(7-8-22(23)24(17)28)30-14-2-11-27-12-9-19(10-13-27)25(29)18-3-5-20(26)6-4-18/h3-8,15-16,19H,2,9-14H2,1H3
InChI_3D	1S/C25H26FNO4/c1-17-16-31-23-15-21(7-8-22(23)24(17)28)30-14-2-11-27-12-9-19(10-13-27)25(29)18-3-5-20(26)6-4-18/h3-8,15-16,19H,2,9-14H2,1H3
AuxInfo	1/0/N:22,23,2,3,5,6,4,1,17,18,24,19,20,25,7,13,15,9,21,12,11,8,10,14,16,31,26,27,28,30,29/E:(3,4)(5,6)(9,10)(12,13)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s4d7;s5d6;;s8;d13s14;s9;;;s17;s18;s16s17s18;s15;;s23;s23;s19s20s24;d14;d16;s10s13;s11s25;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/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;;4.3545,9.5034,0;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;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;4.107,9.9378,0;4.602,9.069,0;4.7889,9.7509,0;-.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	CHEMBL101076_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101076_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101076_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101076_p0.sdf