CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102149_p7 (2311)

Formula C₂₄H₂₇FNO₃

MW 396.48

InChIKey HWLGNPPCIOVIBN-RNQFJOFKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 4.8078

PSA 43.88

MR 117.537

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.17036

PM7_Total_Energy_ev -4843.1347

PM7_Electronic_Energy_ev -39721.16897

PM7_Dipole_Debye 13.653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.953

PM7_LUMO_Energy_ev -3.549

PM7_COSMO_Area_square_ang 414.2

PM7_COSMO_Volue_cubic_ang 490.11

PM7_Electron_Affinity_ev 3.549

PM7_Ionization_Energy_ev 11.953

PM7_Energy_Gap_ev 8.404

PM7_Global_Hardness_ev 4.202

PM7_Global_Softness_ev 0.23798191337458352

PM7_Chemical_Potential_ev -7.751

PM7_Electronigativity_ev 7.751

PM7_Back_Donation_Energy_ev -1.0505

PM7_Electrophilicity_ev 7.148738814850072

OPENEYE_Name 7-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propoxy]chromen-4-one

SMILES c1cc(cc2c1c(=O)cco2)OCCC[NH+]3CCC(CC3)Cc4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C[C@@H]1CC[N@H+](CC1)CCCOc1ccc2c(c1)occc2=O

InChI 1/C24H26FNO3/c25-20-4-2-18(3-5-20)16-19-8-12-26(13-9-19)11-1-14-28-21-6-7-22-23(27)10-15-29-24(22)17-21/h2-7,10,15,17,19H,1,8-9,11-14,16H2/p+1/fC24H27FNO3/h26H/q+1

InChI_3D 1S/C24H26FNO3/c25-20-4-2-18(3-5-20)16-19-8-12-26(13-9-19)11-1-14-28-21-6-7-22-23(27)10-15-29-24(22)17-21/h2-7,10,15,17,19H,1,8-9,11-14,16H2/p+1

AuxInfo 1/1/N:22,2,3,5,6,4,1,16,17,13,23,18,19,24,14,21,7,9,20,12,11,8,15,10,29,25,26,28,27/E:(2,3)(4,5)(8,9)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s4d7;s5d6;;d13;s8s13;;;s16;s17;s16s17;s9s20;;s22;s22;s18s19s23;d15;s10s14;s11s24;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-1.3891,7.698,0;2.7501,-1.9328,0;1.42,-3.0467,0;-1.7296,6.7571,0;3.3955,-2.7034,0;2.0653,-3.8174,0;-3.3705,7.3507,0;-2.0281,8.4672,0;1.7656,-2.1083,0;-3.0202,8.2948,0;-2.7202,6.5835,0;3.0564,-3.6496,0;-2.3262,10.1816,0;-3.3183,10.0091,0;-1.6833,9.4075,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;-.6978,9.5774,0;-3.6676,9.0623,0;-3.0604,5.6431,0;3.6984,-4.4163,0;-.8966,7.784,0;2.9209,-1.4628,0;.9273,-3.1324,0;-1.4081,6.3742,0;3.8877,-2.6156,0;1.8925,-4.2865,0;-3.863,7.2642,0;-2.1534,10.6508,0;-3.6384,10.3932,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;.3221,2.3928,0;

Duplicates CHEMBL102149_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102149_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102149_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102149_p7.sdf

Formula	C₂₄H₂₇FNO₃
MW	396.48
InChIKey	HWLGNPPCIOVIBN-RNQFJOFKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	4.8078
PSA	43.88
MR	117.537
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.17036
PM7_Total_Energy_ev	-4843.1347
PM7_Electronic_Energy_ev	-39721.16897
PM7_Dipole_Debye	13.653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.953
PM7_LUMO_Energy_ev	-3.549
PM7_COSMO_Area_square_ang	414.2
PM7_COSMO_Volue_cubic_ang	490.11
PM7_Electron_Affinity_ev	3.549
PM7_Ionization_Energy_ev	11.953
PM7_Energy_Gap_ev	8.404
PM7_Global_Hardness_ev	4.202
PM7_Global_Softness_ev	0.23798191337458352
PM7_Chemical_Potential_ev	-7.751
PM7_Electronigativity_ev	7.751
PM7_Back_Donation_Energy_ev	-1.0505
PM7_Electrophilicity_ev	7.148738814850072
OPENEYE_Name	7-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propoxy]chromen-4-one
SMILES	c1cc(cc2c1c(=O)cco2)OCCC[NH+]3CCC(CC3)Cc4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C[C@@H]1CC[N@H+](CC1)CCCOc1ccc2c(c1)occc2=O
InChI	1/C24H26FNO3/c25-20-4-2-18(3-5-20)16-19-8-12-26(13-9-19)11-1-14-28-21-6-7-22-23(27)10-15-29-24(22)17-21/h2-7,10,15,17,19H,1,8-9,11-14,16H2/p+1/fC24H27FNO3/h26H/q+1
InChI_3D	1S/C24H26FNO3/c25-20-4-2-18(3-5-20)16-19-8-12-26(13-9-19)11-1-14-28-21-6-7-22-23(27)10-15-29-24(22)17-21/h2-7,10,15,17,19H,1,8-9,11-14,16H2/p+1
AuxInfo	1/1/N:22,2,3,5,6,4,1,16,17,13,23,18,19,24,14,21,7,9,20,12,11,8,15,10,29,25,26,28,27/E:(2,3)(4,5)(8,9)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s4d7;s5d6;;d13;s8s13;;;s16;s17;s16s17;s9s20;;s22;s22;s18s19s23;d15;s10s14;s11s24;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-1.3891,7.698,0;2.7501,-1.9328,0;1.42,-3.0467,0;-1.7296,6.7571,0;3.3955,-2.7034,0;2.0653,-3.8174,0;-3.3705,7.3507,0;-2.0281,8.4672,0;1.7656,-2.1083,0;-3.0202,8.2948,0;-2.7202,6.5835,0;3.0564,-3.6496,0;-2.3262,10.1816,0;-3.3183,10.0091,0;-1.6833,9.4075,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;-.6978,9.5774,0;-3.6676,9.0623,0;-3.0604,5.6431,0;3.6984,-4.4163,0;-.8966,7.784,0;2.9209,-1.4628,0;.9273,-3.1324,0;-1.4081,6.3742,0;3.8877,-2.6156,0;1.8925,-4.2865,0;-3.863,7.2642,0;-2.1534,10.6508,0;-3.6384,10.3932,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;.3221,2.3928,0;
Duplicates	CHEMBL102149_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102149_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102149_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102149_p7.sdf