CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102523_s0_p7 (2671)

Formula C₃₀H₃₅FNO₃

MW 476.61

InChIKey RGPVIYPWZPOWLD-UVQSADENNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

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 1

XLogP3 0

XLogP 6.64

logP 6.502

PSA 39.97

MR 142.668

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.0391

PM7_Total_Energy_ev -5688.13637

PM7_Electronic_Energy_ev -55239.81957

PM7_Dipole_Debye 12.75282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.726

PM7_LUMO_Energy_ev -3.202

PM7_COSMO_Area_square_ang 481.61

PM7_COSMO_Volue_cubic_ang 606.74

PM7_Electron_Affinity_ev 3.202

PM7_Ionization_Energy_ev 11.726

PM7_Energy_Gap_ev 8.524

PM7_Global_Hardness_ev 4.262

PM7_Global_Softness_ev 0.2346316283435007

PM7_Chemical_Potential_ev -7.464

PM7_Electronigativity_ev 7.464

PM7_Back_Donation_Energy_ev -1.0655

PM7_Electrophilicity_ev 6.535816048803379

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

SMILES c1ccc(cc1)C(c2ccc(cc2)F)C3CC[NH+](CC3)CCCOc4ccc(cc4OC)C(=O)C

Canonical_SMILES COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)[C@@H](c1ccc(cc1)F)c1ccccc1)C(=O)C

InChI 1/C30H34FNO3/c1-22(33)26-11-14-28(29(21-26)34-2)35-20-6-17-32-18-15-25(16-19-32)30(23-7-4-3-5-8-23)24-9-12-27(31)13-10-24/h3-5,7-14,21,25,30H,6,15-20H2,1-2H3/p+1/fC30H35FNO3/h32H/q+1

InChI_3D 1S/C30H34FNO3/c1-22(33)26-11-14-28(29(21-26)34-2)35-20-6-17-32-18-15-25(16-19-32)30(23-7-4-3-5-8-23)24-9-12-27(31)13-10-24/h3-5,7-14,21,25,30H,6,15-20H2,1-2H3/p+1/t30-/m1/s1

AuxInfo 1/1/N:25,26,1,2,3,27,5,6,7,8,4,10,11,9,20,21,28,22,23,29,12,19,14,15,24,13,18,16,17,30,35,31,32,33,34/E:(4,5)(7,8)(9,10)(12,13)(15,16)(18,19)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;d7;s8;;s4d12;d5s6;s7d8;s9;s12d16;s10d11;s13;;;s20;s21;s20s21;s19;;;s27;s27;s14s15s24;s22s23s28;d19;s17s26;s16s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;/rC:-1.7594,-3.756,0;-.821,-4.1017,0;-1.9349,-2.7715,0;-2.7749,8.996,0;-.0503,-3.4563,0;-1.1643,-2.1261,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-3.115,8.0556,0;2.5469,-4.3924,0;3.877,-3.2784,0;-1.1415,8.4105,0;-1.7914,9.1773,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.4651,7.2887,0;-1.475,7.4623,0;3.5379,-4.2246,0;-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;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-2.103,10.8811,0;-.8285,6.6994,0;-3.0604,5.6431,0;4.18,-4.9913,0;-2.1427,-4.077,0;-.7354,-4.5943,0;-2.4049,-2.6007,0;-3.0981,9.3774,0;.4188,-3.6291,0;-1.2521,-1.6339,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-3.6071,7.967,0;2.374,-4.8615,0;4.3693,-3.1906,0;-.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;-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;1.5069,-1.0206,0;.3221,2.3928,0;

Duplicates CHEMBL102523_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102523_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102523_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102523_s0_p7.sdf

Formula	C₃₀H₃₅FNO₃
MW	476.61
InChIKey	RGPVIYPWZPOWLD-UVQSADENNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
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	1
XLogP3	0
XLogP	6.64
logP	6.502
PSA	39.97
MR	142.668
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.0391
PM7_Total_Energy_ev	-5688.13637
PM7_Electronic_Energy_ev	-55239.81957
PM7_Dipole_Debye	12.75282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.726
PM7_LUMO_Energy_ev	-3.202
PM7_COSMO_Area_square_ang	481.61
PM7_COSMO_Volue_cubic_ang	606.74
PM7_Electron_Affinity_ev	3.202
PM7_Ionization_Energy_ev	11.726
PM7_Energy_Gap_ev	8.524
PM7_Global_Hardness_ev	4.262
PM7_Global_Softness_ev	0.2346316283435007
PM7_Chemical_Potential_ev	-7.464
PM7_Electronigativity_ev	7.464
PM7_Back_Donation_Energy_ev	-1.0655
PM7_Electrophilicity_ev	6.535816048803379
OPENEYE_Name	1-[4-[3-[4-[(~{R})-(4-fluorophenyl)-phenyl-methyl]piperidin-1-ium-1-yl]propoxy]-3-methoxy-phenyl]ethanone
SMILES	c1ccc(cc1)C(c2ccc(cc2)F)C3CC[NH+](CC3)CCCOc4ccc(cc4OC)C(=O)C
Canonical_SMILES	COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)[C@@H](c1ccc(cc1)F)c1ccccc1)C(=O)C
InChI	1/C30H34FNO3/c1-22(33)26-11-14-28(29(21-26)34-2)35-20-6-17-32-18-15-25(16-19-32)30(23-7-4-3-5-8-23)24-9-12-27(31)13-10-24/h3-5,7-14,21,25,30H,6,15-20H2,1-2H3/p+1/fC30H35FNO3/h32H/q+1
InChI_3D	1S/C30H34FNO3/c1-22(33)26-11-14-28(29(21-26)34-2)35-20-6-17-32-18-15-25(16-19-32)30(23-7-4-3-5-8-23)24-9-12-27(31)13-10-24/h3-5,7-14,21,25,30H,6,15-20H2,1-2H3/p+1/t30-/m1/s1
AuxInfo	1/1/N:25,26,1,2,3,27,5,6,7,8,4,10,11,9,20,21,28,22,23,29,12,19,14,15,24,13,18,16,17,30,35,31,32,33,34/E:(4,5)(7,8)(9,10)(12,13)(15,16)(18,19)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;d7;s8;;s4d12;d5s6;s7d8;s9;s12d16;s10d11;s13;;;s20;s21;s20s21;s19;;;s27;s27;s14s15s24;s22s23s28;d19;s17s26;s16s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;/rC:-1.7594,-3.756,0;-.821,-4.1017,0;-1.9349,-2.7715,0;-2.7749,8.996,0;-.0503,-3.4563,0;-1.1643,-2.1261,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-3.115,8.0556,0;2.5469,-4.3924,0;3.877,-3.2784,0;-1.1415,8.4105,0;-1.7914,9.1773,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.4651,7.2887,0;-1.475,7.4623,0;3.5379,-4.2246,0;-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;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-2.103,10.8811,0;-.8285,6.6994,0;-3.0604,5.6431,0;4.18,-4.9913,0;-2.1427,-4.077,0;-.7354,-4.5943,0;-2.4049,-2.6007,0;-3.0981,9.3774,0;.4188,-3.6291,0;-1.2521,-1.6339,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-3.6071,7.967,0;2.374,-4.8615,0;4.3693,-3.1906,0;-.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;-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;1.5069,-1.0206,0;.3221,2.3928,0;
Duplicates	CHEMBL102523_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102523_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102523_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102523_s0_p7.sdf