CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103830_s0_p0 (3940)

Formula C₃₁H₃₂F₂N₂O₃

MW 518.61

InChIKey SFFVDAYHOJUHQB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.47

logP 6.10468

PSA 62.56

MR 146.103

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.57022

PM7_Total_Energy_ev -6427.12759

PM7_Electronic_Energy_ev -64693.55743

PM7_Dipole_Debye 5.38872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -0.487

PM7_COSMO_Area_square_ang 452.61

PM7_COSMO_Volue_cubic_ang 648.55

PM7_Electron_Affinity_ev 0.487

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 8.231

PM7_Global_Hardness_ev 4.1155

PM7_Global_Softness_ev 0.2429838415745353

PM7_Chemical_Potential_ev -4.6025

PM7_Electronigativity_ev 4.6025

PM7_Back_Donation_Energy_ev -1.028875

PM7_Electrophilicity_ev 2.5735641173611956

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

SMILES C(#N)C(c1ccc(cc1)F)(c2ccc(cc2)F)CC3CCN(C3)CCCOc4ccc(cc4OC)C(=O)C

Canonical_SMILES N#CC(c1ccc(cc1)F)(c1ccc(cc1)F)C[C@@H]1CCN(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

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/t23-/m0/s1

AuxInfo 1/0/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)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.9,.4017,0;3.0951,6.0414,0;6.0698,-.1987,0;5.7064,-1.8952,0;4.0679,-2.9554,0;2.3714,-2.592,0;2.2298,5.5401,0;7.0527,-.4092,0;6.6893,-2.1057,0;3.8573,-3.9383,0;2.1608,-3.5749,0;2.2296,7.5452,0;3.0994,7.0414,0;5.4017,-.9427,0;3.3239,-2.2873,0;1.3599,6.0439,0;1.3554,7.0491,0;7.3674,-1.3638,0;2.9027,-4.253,0;3.9669,7.5389,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.8314,7.0364,0;-.3766,7.0515,0;2.7127,-.3666,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;3.6905,-.5761,0;4.1095,1.3795,0;.5008,1.5426,0;3.9697,8.5389,0;.4901,7.5503,0;.4947,5.5426,0;8.3453,-1.5733,0;2.6932,-5.2309,0;3.5277,5.7908,0;5.9154,.2769,0;5.3707,-2.2657,0;4.5435,-2.801,0;2.0009,-2.2563,0;2.2298,5.0401,0;7.3868,-.0372,0;6.8416,-2.582,0;4.2294,-4.2724,0;1.6846,-3.7272,0;2.2318,8.0452,0;.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;4.5802,6.6041,0;5.0827,7.4687,0;5.2637,6.7852,0;-.1272,6.6182,0;-.626,7.4849,0;-.81,6.8021,0;2.8174,.1223,0;2.6079,-.8555,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;

Duplicates CHEMBL103830_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103830_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103830_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103830_s0_p0.sdf

Formula	C₃₁H₃₂F₂N₂O₃
MW	518.61
InChIKey	SFFVDAYHOJUHQB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.47
logP	6.10468
PSA	62.56
MR	146.103
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.57022
PM7_Total_Energy_ev	-6427.12759
PM7_Electronic_Energy_ev	-64693.55743
PM7_Dipole_Debye	5.38872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-0.487
PM7_COSMO_Area_square_ang	452.61
PM7_COSMO_Volue_cubic_ang	648.55
PM7_Electron_Affinity_ev	0.487
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	8.231
PM7_Global_Hardness_ev	4.1155
PM7_Global_Softness_ev	0.2429838415745353
PM7_Chemical_Potential_ev	-4.6025
PM7_Electronigativity_ev	4.6025
PM7_Back_Donation_Energy_ev	-1.028875
PM7_Electrophilicity_ev	2.5735641173611956
OPENEYE_Name	3-[(1~{S},3~{R})-1-[3-(4-acetyl-2-methoxy-phenoxy)propyl]pyrrolidin-3-yl]-2,2-bis(4-fluorophenyl)propanenitrile
SMILES	C(#N)C(c1ccc(cc1)F)(c2ccc(cc2)F)CC3CCN(C3)CCCOc4ccc(cc4OC)C(=O)C
Canonical_SMILES	N#CC(c1ccc(cc1)F)(c1ccc(cc1)F)C[C@@H]1CCN(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
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/t23-/m0/s1
AuxInfo	1/0/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)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.9,.4017,0;3.0951,6.0414,0;6.0698,-.1987,0;5.7064,-1.8952,0;4.0679,-2.9554,0;2.3714,-2.592,0;2.2298,5.5401,0;7.0527,-.4092,0;6.6893,-2.1057,0;3.8573,-3.9383,0;2.1608,-3.5749,0;2.2296,7.5452,0;3.0994,7.0414,0;5.4017,-.9427,0;3.3239,-2.2873,0;1.3599,6.0439,0;1.3554,7.0491,0;7.3674,-1.3638,0;2.9027,-4.253,0;3.9669,7.5389,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.8314,7.0364,0;-.3766,7.0515,0;2.7127,-.3666,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;3.6905,-.5761,0;4.1095,1.3795,0;.5008,1.5426,0;3.9697,8.5389,0;.4901,7.5503,0;.4947,5.5426,0;8.3453,-1.5733,0;2.6932,-5.2309,0;3.5277,5.7908,0;5.9154,.2769,0;5.3707,-2.2657,0;4.5435,-2.801,0;2.0009,-2.2563,0;2.2298,5.0401,0;7.3868,-.0372,0;6.8416,-2.582,0;4.2294,-4.2724,0;1.6846,-3.7272,0;2.2318,8.0452,0;.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;4.5802,6.6041,0;5.0827,7.4687,0;5.2637,6.7852,0;-.1272,6.6182,0;-.626,7.4849,0;-.81,6.8021,0;2.8174,.1223,0;2.6079,-.8555,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;
Duplicates	CHEMBL103830_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103830_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103830_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103830_s0_p0.sdf