CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100902_s0_p7 (952)

Formula C₃₀H₃₃F₃NO₃

MW 512.6

InChIKey NMHBRYQBDQAZRP-YXOUDQGNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 37

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 2

XLogP3 0

XLogP 6.91

logP 6.7802

PSA 39.97

MR 142.584

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.39553

PM7_Total_Energy_ev -6592.28694

PM7_Electronic_Energy_ev -61119.75274

PM7_Dipole_Debye 15.46403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.964

PM7_LUMO_Energy_ev -3.302

PM7_COSMO_Area_square_ang 497.02

PM7_COSMO_Volue_cubic_ang 624.11

PM7_Electron_Affinity_ev 3.302

PM7_Ionization_Energy_ev 11.964

PM7_Energy_Gap_ev 8.662

PM7_Global_Hardness_ev 4.331

PM7_Global_Softness_ev 0.23089355806972986

PM7_Chemical_Potential_ev -7.633

PM7_Electronigativity_ev 7.633

PM7_Back_Donation_Energy_ev -1.08275

PM7_Electrophilicity_ev 6.7262397829600555

OPENEYE_Name 1-[4-[3-[4-[(~{R})-(3,4-difluorophenyl)-(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)c4ccc(c(c4)F)F

Canonical_SMILES COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)[C@@H](c1ccc(c(c1)F)F)c1ccc(cc1)F)C(=O)C

InChI 1/C30H32F3NO3/c1-20(35)23-7-11-28(29(19-23)36-2)37-17-3-14-34-15-12-22(13-16-34)30(21-4-8-25(31)9-5-21)24-6-10-26(32)27(33)18-24/h4-11,18-19,22,30H,3,12-17H2,1-2H3/p+1/fC30H33F3NO3/h34H/q+1

InChI_3D 1S/C30H32F3NO3/c1-20(35)23-7-11-28(29(19-23)36-2)37-17-3-14-34-15-12-22(13-16-34)30(21-4-8-25(31)9-5-21)24-6-10-26(32)27(33)18-24/h4-11,18-19,22,30H,3,12-17H2,1-2H3/p+1/t30-/m0/s1

AuxInfo 1/1/N:25,26,27,2,3,4,1,6,7,8,5,20,21,28,22,23,29,10,9,19,12,24,11,13,16,17,18,14,15,30,35,36,37,31,32,33,34/E:(4,5)(8,9)(12,13)(15,16)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;d4;;;s1d9;s2d3;s4d10;s5;s9d14;s6d7;s8;s10d17;s11;;;s20;s21;s20s21;s19;;;s27;s27;s12s13s24;s22s23s28;d19;s15s26;s14s29;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;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;1.9056,-3.6232,0;-3.115,8.0556,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5443,-4.3927,0;-1.1415,8.4105,0;3.2375,-2.5112,0;-1.7914,9.1773,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.4651,7.2887,0;-1.475,7.4623,0;-1.7594,-3.756,0;3.5347,-4.2205,0;3.8863,-3.2789,0;-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;-2.5261,-4.3981,0;4.1733,-4.99,0;4.8715,-3.1076,0;-3.0981,9.3774,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.413,-3.7089,0;-3.6071,7.967,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.3715,-4.8619,0;-.6498,8.5012,0;3.4083,-2.0412,0;-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 CHEMBL100902_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100902_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100902_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100902_s0_p7.sdf

Formula	C₃₀H₃₃F₃NO₃
MW	512.6
InChIKey	NMHBRYQBDQAZRP-YXOUDQGNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	37
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	2
XLogP3	0
XLogP	6.91
logP	6.7802
PSA	39.97
MR	142.584
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.39553
PM7_Total_Energy_ev	-6592.28694
PM7_Electronic_Energy_ev	-61119.75274
PM7_Dipole_Debye	15.46403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.964
PM7_LUMO_Energy_ev	-3.302
PM7_COSMO_Area_square_ang	497.02
PM7_COSMO_Volue_cubic_ang	624.11
PM7_Electron_Affinity_ev	3.302
PM7_Ionization_Energy_ev	11.964
PM7_Energy_Gap_ev	8.662
PM7_Global_Hardness_ev	4.331
PM7_Global_Softness_ev	0.23089355806972986
PM7_Chemical_Potential_ev	-7.633
PM7_Electronigativity_ev	7.633
PM7_Back_Donation_Energy_ev	-1.08275
PM7_Electrophilicity_ev	6.7262397829600555
OPENEYE_Name	1-[4-[3-[4-[(~{R})-(3,4-difluorophenyl)-(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)c4ccc(c(c4)F)F
Canonical_SMILES	COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)[C@@H](c1ccc(c(c1)F)F)c1ccc(cc1)F)C(=O)C
InChI	1/C30H32F3NO3/c1-20(35)23-7-11-28(29(19-23)36-2)37-17-3-14-34-15-12-22(13-16-34)30(21-4-8-25(31)9-5-21)24-6-10-26(32)27(33)18-24/h4-11,18-19,22,30H,3,12-17H2,1-2H3/p+1/fC30H33F3NO3/h34H/q+1
InChI_3D	1S/C30H32F3NO3/c1-20(35)23-7-11-28(29(19-23)36-2)37-17-3-14-34-15-12-22(13-16-34)30(21-4-8-25(31)9-5-21)24-6-10-26(32)27(33)18-24/h4-11,18-19,22,30H,3,12-17H2,1-2H3/p+1/t30-/m0/s1
AuxInfo	1/1/N:25,26,27,2,3,4,1,6,7,8,5,20,21,28,22,23,29,10,9,19,12,24,11,13,16,17,18,14,15,30,35,36,37,31,32,33,34/E:(4,5)(8,9)(12,13)(15,16)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;d4;;;s1d9;s2d3;s4d10;s5;s9d14;s6d7;s8;s10d17;s11;;;s20;s21;s20s21;s19;;;s27;s27;s12s13s24;s22s23s28;d19;s15s26;s14s29;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;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;1.9056,-3.6232,0;-3.115,8.0556,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5443,-4.3927,0;-1.1415,8.4105,0;3.2375,-2.5112,0;-1.7914,9.1773,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.4651,7.2887,0;-1.475,7.4623,0;-1.7594,-3.756,0;3.5347,-4.2205,0;3.8863,-3.2789,0;-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;-2.5261,-4.3981,0;4.1733,-4.99,0;4.8715,-3.1076,0;-3.0981,9.3774,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.413,-3.7089,0;-3.6071,7.967,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.3715,-4.8619,0;-.6498,8.5012,0;3.4083,-2.0412,0;-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	CHEMBL100902_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100902_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100902_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100902_s0_p7.sdf