CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103209_s0_p7 (3319)

Formula C₃₀H₄₁FNO₃

MW 482.66

InChIKey VRQQRENDQSWBNX-ZSLSGCHINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 79

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 7.2

logP 7.034

PSA 39.97

MR 144.909

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.81317

PM7_Total_Energy_ev -5770.07593

PM7_Electronic_Energy_ev -58254.3265

PM7_Dipole_Debye 12.84684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.776

PM7_LUMO_Energy_ev -3.204

PM7_COSMO_Area_square_ang 489.26

PM7_COSMO_Volue_cubic_ang 623.69

PM7_Electron_Affinity_ev 3.204

PM7_Ionization_Energy_ev 11.776

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -7.49

PM7_Electronigativity_ev 7.49

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 6.544575361642557

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

SMILES c1cc(c(cc1C(=O)C)OC)OCCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)C4CCCCC4

Canonical_SMILES COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)[C@@H](c1ccc(cc1)F)C1CCCCC1)C(=O)C

InChI 1/C30H40FNO3/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/h9-14,21,23,25,30H,3-8,15-20H2,1-2H3/p+1/fC30H41FNO3/h32H/q+1

InChI_3D 1S/C30H40FNO3/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/h9-14,21,23,25,30H,3-8,15-20H2,1-2H3/p+1/t30-/m1/s1

AuxInfo 1/1/N:25,26,14,15,16,27,17,18,2,3,1,5,6,4,19,20,28,21,22,29,7,13,23,9,24,8,12,10,11,30,35,31,32,33,34/E:(4,5)(7,8)(9,10)(12,13)(15,16)(18,19)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;s8;;s14;s14;s15;s16;;;s19;s20;s17s18;s19s20;s13;;;s27;s27;s9s23s24;s21s22s28;d13;s11s26;s10s29;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;/rC:-2.7749,8.996,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;-3.115,8.0556,0;-1.9271,-2.765,0;-.8132,-4.0951,0;-1.1415,8.4105,0;-1.7914,9.1773,0;-.2181,-2.4652,0;-2.4651,7.2887,0;-1.475,7.4623,0;-1.7594,-3.756,0;-1.4554,10.1192,0;4.2274,-3.0305,0;3.8871,-2.0901,0;3.5876,-3.799,0;2.897,-1.9165,0;2.5975,-3.6255,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2472,-2.6833,0;;-.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;-2.5261,-4.3981,0;-3.0981,9.3774,0;-1.2421,-1.627,0;.4274,-3.6205,0;-3.6071,7.967,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;-.6498,8.5012,0;4.5495,-3.4128,0;4.6604,-2.7804,0;4.3796,-2.0037,0;3.8871,-1.5901,0;3.4175,-4.2692,0;4.0213,-4.0478,0;3.0685,-1.4468,0;2.4647,-1.6653,0;2.1055,-3.7147,0;2.5989,-4.1255,0;-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;1.8149,-2.9346,0;-.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 CHEMBL103209_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103209_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103209_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103209_s0_p7.sdf

Formula	C₃₀H₄₁FNO₃
MW	482.66
InChIKey	VRQQRENDQSWBNX-ZSLSGCHINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	79
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	7.2
logP	7.034
PSA	39.97
MR	144.909
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.81317
PM7_Total_Energy_ev	-5770.07593
PM7_Electronic_Energy_ev	-58254.3265
PM7_Dipole_Debye	12.84684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.776
PM7_LUMO_Energy_ev	-3.204
PM7_COSMO_Area_square_ang	489.26
PM7_COSMO_Volue_cubic_ang	623.69
PM7_Electron_Affinity_ev	3.204
PM7_Ionization_Energy_ev	11.776
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-7.49
PM7_Electronigativity_ev	7.49
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	6.544575361642557
OPENEYE_Name	1-[4-[3-[4-[(~{S})-cyclohexyl-(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propoxy]-3-methoxy-phenyl]ethanone
SMILES	c1cc(c(cc1C(=O)C)OC)OCCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)C4CCCCC4
Canonical_SMILES	COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)[C@@H](c1ccc(cc1)F)C1CCCCC1)C(=O)C
InChI	1/C30H40FNO3/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/h9-14,21,23,25,30H,3-8,15-20H2,1-2H3/p+1/fC30H41FNO3/h32H/q+1
InChI_3D	1S/C30H40FNO3/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/h9-14,21,23,25,30H,3-8,15-20H2,1-2H3/p+1/t30-/m1/s1
AuxInfo	1/1/N:25,26,14,15,16,27,17,18,2,3,1,5,6,4,19,20,28,21,22,29,7,13,23,9,24,8,12,10,11,30,35,31,32,33,34/E:(4,5)(7,8)(9,10)(12,13)(15,16)(18,19)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;s8;;s14;s14;s15;s16;;;s19;s20;s17s18;s19s20;s13;;;s27;s27;s9s23s24;s21s22s28;d13;s11s26;s10s29;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;/rC:-2.7749,8.996,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;-3.115,8.0556,0;-1.9271,-2.765,0;-.8132,-4.0951,0;-1.1415,8.4105,0;-1.7914,9.1773,0;-.2181,-2.4652,0;-2.4651,7.2887,0;-1.475,7.4623,0;-1.7594,-3.756,0;-1.4554,10.1192,0;4.2274,-3.0305,0;3.8871,-2.0901,0;3.5876,-3.799,0;2.897,-1.9165,0;2.5975,-3.6255,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2472,-2.6833,0;;-.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;-2.5261,-4.3981,0;-3.0981,9.3774,0;-1.2421,-1.627,0;.4274,-3.6205,0;-3.6071,7.967,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;-.6498,8.5012,0;4.5495,-3.4128,0;4.6604,-2.7804,0;4.3796,-2.0037,0;3.8871,-1.5901,0;3.4175,-4.2692,0;4.0213,-4.0478,0;3.0685,-1.4468,0;2.4647,-1.6653,0;2.1055,-3.7147,0;2.5989,-4.1255,0;-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;1.8149,-2.9346,0;-.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	CHEMBL103209_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103209_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103209_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103209_s0_p7.sdf