CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103830_s0_p7 (3941)

Formula C₃₁H₃₃F₂N₂O₃

MW 519.61

InChIKey SFFVDAYHOJUHQB-RNKIRNCDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.47

logP 6.31888

PSA 63.76

MR 147.065

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.18686

PM7_Total_Energy_ev -6434.6458

PM7_Electronic_Energy_ev -65076.34678

PM7_Dipole_Debye 15.39944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.923

PM7_LUMO_Energy_ev -3.308

PM7_COSMO_Area_square_ang 462.47

PM7_COSMO_Volue_cubic_ang 648.72

PM7_Electron_Affinity_ev 3.308

PM7_Ionization_Energy_ev 11.923

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -7.6155

PM7_Electronigativity_ev 7.6155

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 6.731960562971561

OPENEYE_Name 3-[(1~{S},3~{R})-1-[3-(4-acetyl-2-methoxy-phenoxy)propyl]pyrrolidin-1-ium-3-yl]-2,2-bis(4-fluorophenyl)propanenitrile

SMILES C(#N)C(c1ccc(cc1)F)(c2ccc(cc2)F)CC3CC[NH+](C3)CCCOc4ccc(cc4OC)C(=O)C

Canonical_SMILES N#CC(c1ccc(cc1)F)(c1ccc(cc1)F)C[C@@H]1CC[N@H+](C1)CCCOc1ccc(cc1OC)C(=O)C

InChI 1/C31H32F2N2O3/c1-22(36)24-4-13-29(30(18-24)37-2)38-17-3-15-35-16-14-23(20-35)19-31(21-34,25-5-9-27(32)10-6-25)26-7-11-28(33)12-8-26/h4-13,18,23H,3,14-17,19-20H2,1-2H3/p+1/fC31H33F2N2O3/h35H/q+1

InChI_3D 1S/C31H32F2N2O3/c1-22(36)24-4-13-29(30(18-24)37-2)38-17-3-15-35-16-14-23(20-35)19-31(21-34,25-5-9-27(32)10-6-25)26-7-11-28(33)12-8-26/h4-13,18,23H,3,14-17,19-20H2,1-2H3/p+1/t23-/m0/s1

AuxInfo 1/1/N:25,26,28,2,3,4,5,6,8,9,10,11,7,21,29,22,30,12,27,23,1,20,24,13,14,15,18,19,16,17,31,37,38,32,33,34,35,36/E:(5,6,7,8)(9,10,11,12)(25,26)(27,28)(32,33)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;d3;s4;d5;s6;;s2d12;s3d4;s5d6;s7;s12d16;s8d9;s10d11;s13;;s21;;s21s23;s20;;s24;;s28;s28;s1s14s15s27;t1;s22s23s29;d20;s17s26;s16s30;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;/rC:3.9,.4017,0;-1.0879,7.1773,0;6.0698,-.1987,0;5.7064,-1.8952,0;4.0679,-2.9554,0;2.3714,-2.592,0;-1.3949,6.2256,0;7.0527,-.4092,0;6.6893,-2.1057,0;3.8573,-3.9383,0;2.1608,-3.5749,0;-2.7377,7.7147,0;-1.7543,7.923,0;5.4017,-.9427,0;3.3239,-2.2873,0;-2.3783,6.0174,0;-3.0546,6.7609,0;7.3674,-1.3638,0;2.9027,-4.253,0;-1.4431,8.8733,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-2.1106,9.618,0;-4.3427,5.6029,0;2.7127,-.3666,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;3.6905,-.5761,0;4.1095,1.3795,0;.5008,1.5426,0;-.4645,9.079,0;-4.033,6.5537,0;-2.6852,5.0656,0;8.3453,-1.5733,0;2.6932,-5.2309,0;-.5987,7.2809,0;5.9154,.2769,0;5.3707,-2.2657,0;4.5435,-2.801,0;2.0009,-2.2563,0;-1.0601,5.8542,0;7.3868,-.0372,0;6.8416,-2.582,0;4.2294,-4.2724,0;1.6846,-3.7272,0;-3.0708,8.0876,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-2.4829,9.2842,0;-1.7383,9.9517,0;-2.4443,9.9903,0;-3.8673,5.448,0;-4.8181,5.7578,0;-4.4976,5.1275,0;2.8174,.1223,0;2.6079,-.8555,0;-1.7146,3.2469,0;-.9729,3.9176,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3853,3.9886,0;-1.6436,4.6593,0;.835,1.9145,0;

Duplicates CHEMBL103830_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103830_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103830_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103830_s0_p7.sdf

Formula	C₃₁H₃₃F₂N₂O₃
MW	519.61
InChIKey	SFFVDAYHOJUHQB-RNKIRNCDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.47
logP	6.31888
PSA	63.76
MR	147.065
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.18686
PM7_Total_Energy_ev	-6434.6458
PM7_Electronic_Energy_ev	-65076.34678
PM7_Dipole_Debye	15.39944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.923
PM7_LUMO_Energy_ev	-3.308
PM7_COSMO_Area_square_ang	462.47
PM7_COSMO_Volue_cubic_ang	648.72
PM7_Electron_Affinity_ev	3.308
PM7_Ionization_Energy_ev	11.923
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-7.6155
PM7_Electronigativity_ev	7.6155
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	6.731960562971561
OPENEYE_Name	3-[(1~{S},3~{R})-1-[3-(4-acetyl-2-methoxy-phenoxy)propyl]pyrrolidin-1-ium-3-yl]-2,2-bis(4-fluorophenyl)propanenitrile
SMILES	C(#N)C(c1ccc(cc1)F)(c2ccc(cc2)F)CC3CC[NH+](C3)CCCOc4ccc(cc4OC)C(=O)C
Canonical_SMILES	N#CC(c1ccc(cc1)F)(c1ccc(cc1)F)C[C@@H]1CC[N@H+](C1)CCCOc1ccc(cc1OC)C(=O)C
InChI	1/C31H32F2N2O3/c1-22(36)24-4-13-29(30(18-24)37-2)38-17-3-15-35-16-14-23(20-35)19-31(21-34,25-5-9-27(32)10-6-25)26-7-11-28(33)12-8-26/h4-13,18,23H,3,14-17,19-20H2,1-2H3/p+1/fC31H33F2N2O3/h35H/q+1
InChI_3D	1S/C31H32F2N2O3/c1-22(36)24-4-13-29(30(18-24)37-2)38-17-3-15-35-16-14-23(20-35)19-31(21-34,25-5-9-27(32)10-6-25)26-7-11-28(33)12-8-26/h4-13,18,23H,3,14-17,19-20H2,1-2H3/p+1/t23-/m0/s1
AuxInfo	1/1/N:25,26,28,2,3,4,5,6,8,9,10,11,7,21,29,22,30,12,27,23,1,20,24,13,14,15,18,19,16,17,31,37,38,32,33,34,35,36/E:(5,6,7,8)(9,10,11,12)(25,26)(27,28)(32,33)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;d3;s4;d5;s6;;s2d12;s3d4;s5d6;s7;s12d16;s8d9;s10d11;s13;;s21;;s21s23;s20;;s24;;s28;s28;s1s14s15s27;t1;s22s23s29;d20;s17s26;s16s30;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;/rC:3.9,.4017,0;-1.0879,7.1773,0;6.0698,-.1987,0;5.7064,-1.8952,0;4.0679,-2.9554,0;2.3714,-2.592,0;-1.3949,6.2256,0;7.0527,-.4092,0;6.6893,-2.1057,0;3.8573,-3.9383,0;2.1608,-3.5749,0;-2.7377,7.7147,0;-1.7543,7.923,0;5.4017,-.9427,0;3.3239,-2.2873,0;-2.3783,6.0174,0;-3.0546,6.7609,0;7.3674,-1.3638,0;2.9027,-4.253,0;-1.4431,8.8733,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-2.1106,9.618,0;-4.3427,5.6029,0;2.7127,-.3666,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;3.6905,-.5761,0;4.1095,1.3795,0;.5008,1.5426,0;-.4645,9.079,0;-4.033,6.5537,0;-2.6852,5.0656,0;8.3453,-1.5733,0;2.6932,-5.2309,0;-.5987,7.2809,0;5.9154,.2769,0;5.3707,-2.2657,0;4.5435,-2.801,0;2.0009,-2.2563,0;-1.0601,5.8542,0;7.3868,-.0372,0;6.8416,-2.582,0;4.2294,-4.2724,0;1.6846,-3.7272,0;-3.0708,8.0876,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-2.4829,9.2842,0;-1.7383,9.9517,0;-2.4443,9.9903,0;-3.8673,5.448,0;-4.8181,5.7578,0;-4.4976,5.1275,0;2.8174,.1223,0;2.6079,-.8555,0;-1.7146,3.2469,0;-.9729,3.9176,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3853,3.9886,0;-1.6436,4.6593,0;.835,1.9145,0;
Duplicates	CHEMBL103830_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103830_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103830_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103830_s0_p7.sdf