CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100074_s0_p7 (76)

Formula C₃₀H₃₁F₂N₂O₃

MW 505.59

InChIKey UOQLSPFWTCFDKF-COSXECBTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

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 5.97

logP 5.92878

PSA 63.76

MR 142.258

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.32257

PM7_Total_Energy_ev -6284.57285

PM7_Electronic_Energy_ev -62907.68053

PM7_Dipole_Debye 13.98916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.937

PM7_LUMO_Energy_ev -3.375

PM7_COSMO_Area_square_ang 442.33

PM7_COSMO_Volue_cubic_ang 621.24

PM7_Electron_Affinity_ev 3.375

PM7_Ionization_Energy_ev 11.937

PM7_Energy_Gap_ev 8.562

PM7_Global_Hardness_ev 4.281

PM7_Global_Softness_ev 0.233590282644242

PM7_Chemical_Potential_ev -7.656

PM7_Electronigativity_ev 7.656

PM7_Back_Donation_Energy_ev -1.07025

PM7_Electrophilicity_ev 6.845869656622284

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

SMILES C(#N)C(c1ccc(cc1)F)(c2ccc(cc2)F)C3CC[NH+](C3)CCCOc4ccc(cc4OC)C(=O)C

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

InChI 1/C30H30F2N2O3/c1-21(35)22-4-13-28(29(18-22)36-2)37-17-3-15-34-16-14-25(19-34)30(20-33,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,18,25H,3,14-17,19H2,1-2H3/p+1/fC30H31F2N2O3/h34H/q+1

InChI_3D 1S/C30H30F2N2O3/c1-21(35)22-4-13-28(29(18-22)36-2)37-17-3-15-34-16-14-25(19-34)30(20-33,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,18,25H,3,14-17,19H2,1-2H3/p+1/t25-/m1/s1

AuxInfo 1/1/N:25,26,27,2,3,4,5,6,8,9,10,11,7,21,28,22,29,12,23,1,20,13,14,15,24,18,19,16,17,30,36,37,31,32,33,34,35/E:(5,6,7,8)(9,10,11,12)(23,24)(26,27)(31,32)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;d3;s4;d5;s6;;s2d12;s3d4;s5d6;s7;s12d16;s8d9;s10d11;s13;;s21;;s21s23;s20;;;s27;s27;s1s14s15s24;t1;s22s23s28;d20;s17s26;s16s29;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;s32;/rC:2.9222,.6112,0;-1.0879,7.1773,0;5.092,.0108,0;4.7286,-1.6857,0;3.0901,-2.746,0;1.3936,-2.3825,0;-1.3949,6.2256,0;6.0749,-.1997,0;5.7115,-1.8962,0;2.8795,-3.7289,0;1.183,-3.3654,0;-2.7377,7.7147,0;-1.7543,7.923,0;4.4238,-.7332,0;2.3461,-2.0778,0;-2.3783,6.0174,0;-3.0546,6.7609,0;6.3896,-1.1543,0;1.9249,-4.0436,0;-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;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;2.7127,-.3666,0;3.1316,1.589,0;.5008,1.5426,0;-.4645,9.079,0;-4.033,6.5537,0;-2.6852,5.0656,0;7.3674,-1.3638,0;1.7154,-5.0214,0;-.5987,7.2809,0;4.9376,.4864,0;4.3929,-2.0562,0;3.5657,-2.5915,0;1.0231,-2.0468,0;-1.0601,5.8542,0;6.409,.1723,0;5.8638,-2.3725,0;3.2515,-4.0629,0;.7068,-3.5177,0;-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;-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 CHEMBL100074_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100074_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100074_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100074_s0_p7.sdf

Formula	C₃₀H₃₁F₂N₂O₃
MW	505.59
InChIKey	UOQLSPFWTCFDKF-COSXECBTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
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	5.97
logP	5.92878
PSA	63.76
MR	142.258
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.32257
PM7_Total_Energy_ev	-6284.57285
PM7_Electronic_Energy_ev	-62907.68053
PM7_Dipole_Debye	13.98916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.937
PM7_LUMO_Energy_ev	-3.375
PM7_COSMO_Area_square_ang	442.33
PM7_COSMO_Volue_cubic_ang	621.24
PM7_Electron_Affinity_ev	3.375
PM7_Ionization_Energy_ev	11.937
PM7_Energy_Gap_ev	8.562
PM7_Global_Hardness_ev	4.281
PM7_Global_Softness_ev	0.233590282644242
PM7_Chemical_Potential_ev	-7.656
PM7_Electronigativity_ev	7.656
PM7_Back_Donation_Energy_ev	-1.07025
PM7_Electrophilicity_ev	6.845869656622284
OPENEYE_Name	2-[(1~{S},3~{S})-1-[3-(4-acetyl-2-methoxy-phenoxy)propyl]pyrrolidin-1-ium-3-yl]-2,2-bis(4-fluorophenyl)acetonitrile
SMILES	C(#N)C(c1ccc(cc1)F)(c2ccc(cc2)F)C3CC[NH+](C3)CCCOc4ccc(cc4OC)C(=O)C
Canonical_SMILES	N#CC([C@@H]1CC[N@H+](C1)CCCOc1ccc(cc1OC)C(=O)C)(c1ccc(cc1)F)c1ccc(cc1)F
InChI	1/C30H30F2N2O3/c1-21(35)22-4-13-28(29(18-22)36-2)37-17-3-15-34-16-14-25(19-34)30(20-33,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,18,25H,3,14-17,19H2,1-2H3/p+1/fC30H31F2N2O3/h34H/q+1
InChI_3D	1S/C30H30F2N2O3/c1-21(35)22-4-13-28(29(18-22)36-2)37-17-3-15-34-16-14-25(19-34)30(20-33,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,18,25H,3,14-17,19H2,1-2H3/p+1/t25-/m1/s1
AuxInfo	1/1/N:25,26,27,2,3,4,5,6,8,9,10,11,7,21,28,22,29,12,23,1,20,13,14,15,24,18,19,16,17,30,36,37,31,32,33,34,35/E:(5,6,7,8)(9,10,11,12)(23,24)(26,27)(31,32)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;d3;s4;d5;s6;;s2d12;s3d4;s5d6;s7;s12d16;s8d9;s10d11;s13;;s21;;s21s23;s20;;;s27;s27;s1s14s15s24;t1;s22s23s28;d20;s17s26;s16s29;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;s32;/rC:2.9222,.6112,0;-1.0879,7.1773,0;5.092,.0108,0;4.7286,-1.6857,0;3.0901,-2.746,0;1.3936,-2.3825,0;-1.3949,6.2256,0;6.0749,-.1997,0;5.7115,-1.8962,0;2.8795,-3.7289,0;1.183,-3.3654,0;-2.7377,7.7147,0;-1.7543,7.923,0;4.4238,-.7332,0;2.3461,-2.0778,0;-2.3783,6.0174,0;-3.0546,6.7609,0;6.3896,-1.1543,0;1.9249,-4.0436,0;-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;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;2.7127,-.3666,0;3.1316,1.589,0;.5008,1.5426,0;-.4645,9.079,0;-4.033,6.5537,0;-2.6852,5.0656,0;7.3674,-1.3638,0;1.7154,-5.0214,0;-.5987,7.2809,0;4.9376,.4864,0;4.3929,-2.0562,0;3.5657,-2.5915,0;1.0231,-2.0468,0;-1.0601,5.8542,0;6.409,.1723,0;5.8638,-2.3725,0;3.2515,-4.0629,0;.7068,-3.5177,0;-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;-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	CHEMBL100074_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100074_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100074_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100074_s0_p7.sdf