CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105534_p7 (5741)

Formula C₂₄H₃₁FNO₃

MW 400.51

InChIKey HMAVUZUBSXMLQW-UGSSZMDWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

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 4.93

logP 4.9126

PSA 39.97

MR 118.181

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.48937

PM7_Total_Energy_ev -4897.63106

PM7_Electronic_Energy_ev -42513.14713

PM7_Dipole_Debye 10.72307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.931

PM7_LUMO_Energy_ev -3.255

PM7_COSMO_Area_square_ang 414.22

PM7_COSMO_Volue_cubic_ang 507.68

PM7_Electron_Affinity_ev 3.255

PM7_Ionization_Energy_ev 11.931

PM7_Energy_Gap_ev 8.676

PM7_Global_Hardness_ev 4.338

PM7_Global_Softness_ev 0.23052097740894423

PM7_Chemical_Potential_ev -7.593

PM7_Electronigativity_ev 7.593

PM7_Back_Donation_Energy_ev -1.0845

PM7_Electrophilicity_ev 6.6451877593361

OPENEYE_Name 1-[4-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propoxy]-3-methoxy-phenyl]ethanone

SMILES c1cc(c(cc1C(=O)C)OC)OCCC[NH+]2CCC(CC2)Cc3ccc(cc3)F

Canonical_SMILES COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)Cc1ccc(cc1)F)C(=O)C

InChI 1/C24H30FNO3/c1-18(27)21-6-9-23(24(17-21)28-2)29-15-3-12-26-13-10-20(11-14-26)16-19-4-7-22(25)8-5-19/h4-9,17,20H,3,10-16H2,1-2H3/p+1/fC24H31FNO3/h26H/q+1

InChI_3D 1S/C24H30FNO3/c1-18(27)21-6-9-23(24(17-21)28-2)29-15-3-12-26-13-10-20(11-14-26)16-19-4-7-22(25)8-5-19/h4-9,17,20H,3,10-16H2,1-2H3/p+1

AuxInfo 1/1/N:19,20,22,2,3,1,5,6,4,14,15,23,16,17,24,21,7,13,9,18,8,12,10,11,29,25,26,27,28/E:(4,5)(7,8)(10,11)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;s8;;;s14;s15;s14s15;s13;;s9s18;;s22;s22;s16s17s23;d13;s11s20;s10s24;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-2.7749,8.996,0;2.7501,-1.9328,0;1.42,-3.0467,0;-3.115,8.0556,0;3.3955,-2.7034,0;2.0653,-3.8174,0;-1.1415,8.4105,0;-1.7914,9.1773,0;1.7656,-2.1083,0;-2.4651,7.2887,0;-1.475,7.4623,0;3.0564,-3.6496,0;-1.4554,10.1192,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.4717,10.2991,0;.1554,6.8779,0;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;-2.103,10.8811,0;-.8285,6.6994,0;-3.0604,5.6431,0;3.6984,-4.4163,0;-3.0981,9.3774,0;2.9209,-1.4628,0;.9273,-3.1324,0;-3.6071,7.967,0;3.8877,-2.6156,0;1.8925,-4.2865,0;-.6498,8.5012,0;-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;-.3817,9.8073,0;-.5617,10.7909,0;.0201,10.3891,0;.2447,6.3859,0;.0662,7.3699,0;.6474,6.9672,0;.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 CHEMBL105534_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105534_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105534_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105534_p7.sdf

Formula	C₂₄H₃₁FNO₃
MW	400.51
InChIKey	HMAVUZUBSXMLQW-UGSSZMDWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
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	4.93
logP	4.9126
PSA	39.97
MR	118.181
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.48937
PM7_Total_Energy_ev	-4897.63106
PM7_Electronic_Energy_ev	-42513.14713
PM7_Dipole_Debye	10.72307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.931
PM7_LUMO_Energy_ev	-3.255
PM7_COSMO_Area_square_ang	414.22
PM7_COSMO_Volue_cubic_ang	507.68
PM7_Electron_Affinity_ev	3.255
PM7_Ionization_Energy_ev	11.931
PM7_Energy_Gap_ev	8.676
PM7_Global_Hardness_ev	4.338
PM7_Global_Softness_ev	0.23052097740894423
PM7_Chemical_Potential_ev	-7.593
PM7_Electronigativity_ev	7.593
PM7_Back_Donation_Energy_ev	-1.0845
PM7_Electrophilicity_ev	6.6451877593361
OPENEYE_Name	1-[4-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propoxy]-3-methoxy-phenyl]ethanone
SMILES	c1cc(c(cc1C(=O)C)OC)OCCC[NH+]2CCC(CC2)Cc3ccc(cc3)F
Canonical_SMILES	COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)Cc1ccc(cc1)F)C(=O)C
InChI	1/C24H30FNO3/c1-18(27)21-6-9-23(24(17-21)28-2)29-15-3-12-26-13-10-20(11-14-26)16-19-4-7-22(25)8-5-19/h4-9,17,20H,3,10-16H2,1-2H3/p+1/fC24H31FNO3/h26H/q+1
InChI_3D	1S/C24H30FNO3/c1-18(27)21-6-9-23(24(17-21)28-2)29-15-3-12-26-13-10-20(11-14-26)16-19-4-7-22(25)8-5-19/h4-9,17,20H,3,10-16H2,1-2H3/p+1
AuxInfo	1/1/N:19,20,22,2,3,1,5,6,4,14,15,23,16,17,24,21,7,13,9,18,8,12,10,11,29,25,26,27,28/E:(4,5)(7,8)(10,11)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;s8;;;s14;s15;s14s15;s13;;s9s18;;s22;s22;s16s17s23;d13;s11s20;s10s24;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-2.7749,8.996,0;2.7501,-1.9328,0;1.42,-3.0467,0;-3.115,8.0556,0;3.3955,-2.7034,0;2.0653,-3.8174,0;-1.1415,8.4105,0;-1.7914,9.1773,0;1.7656,-2.1083,0;-2.4651,7.2887,0;-1.475,7.4623,0;3.0564,-3.6496,0;-1.4554,10.1192,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.4717,10.2991,0;.1554,6.8779,0;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;-2.103,10.8811,0;-.8285,6.6994,0;-3.0604,5.6431,0;3.6984,-4.4163,0;-3.0981,9.3774,0;2.9209,-1.4628,0;.9273,-3.1324,0;-3.6071,7.967,0;3.8877,-2.6156,0;1.8925,-4.2865,0;-.6498,8.5012,0;-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;-.3817,9.8073,0;-.5617,10.7909,0;.0201,10.3891,0;.2447,6.3859,0;.0662,7.3699,0;.6474,6.9672,0;.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	CHEMBL105534_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105534_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105534_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105534_p7.sdf