CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100495_p7 (516)

Formula C₃₁H₃₃F₂N₂O₃

MW 519.61

InChIKey ROOCVUSHLSZRMD-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 10

Unbranched_Chain 4

Chiral_Centers 0

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 19.54359

PM7_Total_Energy_ev -6434.73441

PM7_Electronic_Energy_ev -63537.60966

PM7_Dipole_Debye 14.24231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.873

PM7_LUMO_Energy_ev -3.294

PM7_COSMO_Area_square_ang 484.27

PM7_COSMO_Volue_cubic_ang 637.88

PM7_Electron_Affinity_ev 3.294

PM7_Ionization_Energy_ev 11.873

PM7_Energy_Gap_ev 8.579

PM7_Global_Hardness_ev 4.2895

PM7_Global_Softness_ev 0.23312740412635505

PM7_Chemical_Potential_ev -7.5835

PM7_Electronigativity_ev 7.5835

PM7_Back_Donation_Energy_ev -1.072375

PM7_Electrophilicity_ev 6.703516989159576

OPENEYE_Name 2-[1-[3-(4-acetyl-2-methoxy-phenoxy)propyl]piperidin-1-ium-4-yl]-2,2-bis(4-fluorophenyl)acetonitrile

SMILES C(#N)C(c1ccc(cc1)F)(c2ccc(cc2)F)C3CC[NH+](CC3)CCCOc4ccc(cc4OC)C(=O)C

Canonical_SMILES N#CC(c1ccc(cc1)F)(c1ccc(cc1)F)[C@@H]1CC[N@H+](CC1)CCCOc1ccc(cc1OC)C(=O)C

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

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

AuxInfo 1/1/N:26,27,28,2,3,4,5,6,8,9,10,11,7,21,22,29,23,24,30,12,1,20,13,14,15,25,18,19,16,17,31,37,38,32,33,34,35,36/E:(5,6,7,8)(9,10,11,12)(14,15)(17,18)(24,25)(27,28)(32,33)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;d3;s4;d5;s6;;s2d12;s3d4;s5d6;s7;s12d16;s8d9;s10d11;s13;;;s21;s22;s21s22;s20;;;s28;s28;s1s14s15s25;t1;s23s24s29;d20;s17s27;s16s30;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s33;/rC:1.8902,-.6996,0;-1.3899,7.6974,0;3.2317,-2.5078,0;1.9015,-3.6217,0;-.0425,-3.4497,0;-1.1565,-2.1196,0;-1.7301,6.757,0;3.877,-3.2784,0;2.5469,-4.3924,0;-.8132,-4.0951,0;-1.9271,-2.765,0;-3.0198,8.2924,0;-2.0297,8.466,0;2.2472,-2.6833,0;-.2181,-2.4652,0;-2.7202,6.5835,0;-3.3701,7.3503,0;3.5379,-4.2246,0;-1.7594,-3.756,0;-1.6854,9.4048,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.3263,10.1724,0;-4.9971,7.9443,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;2.6569,-.0576,0;0,2.0104,0;-.7002,9.5761,0;-4.3551,7.1776,0;-3.0604,5.6431,0;4.18,-4.9913,0;-2.5261,-4.3981,0;-.8974,7.7838,0;3.4024,-2.0378,0;1.4089,-3.7074,0;.4274,-3.6205,0;-1.2421,-1.627,0;-1.4085,6.3742,0;4.3693,-3.1906,0;2.374,-4.8615,0;-.7254,-4.5874,0;-2.3963,-2.5921,0;-3.3397,8.6767,0;-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;-2.7101,9.852,0;-1.9425,10.4929,0;-2.6468,10.5562,0;-4.6138,8.2653,0;-5.3804,7.6232,0;-5.3181,8.3276,0;-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;.3221,2.3928,0;

Duplicates CHEMBL100495_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100495_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100495_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100495_p7.sdf

Formula	C₃₁H₃₃F₂N₂O₃
MW	519.61
InChIKey	ROOCVUSHLSZRMD-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	10
Unbranched_Chain	4
Chiral_Centers	0
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	19.54359
PM7_Total_Energy_ev	-6434.73441
PM7_Electronic_Energy_ev	-63537.60966
PM7_Dipole_Debye	14.24231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.873
PM7_LUMO_Energy_ev	-3.294
PM7_COSMO_Area_square_ang	484.27
PM7_COSMO_Volue_cubic_ang	637.88
PM7_Electron_Affinity_ev	3.294
PM7_Ionization_Energy_ev	11.873
PM7_Energy_Gap_ev	8.579
PM7_Global_Hardness_ev	4.2895
PM7_Global_Softness_ev	0.23312740412635505
PM7_Chemical_Potential_ev	-7.5835
PM7_Electronigativity_ev	7.5835
PM7_Back_Donation_Energy_ev	-1.072375
PM7_Electrophilicity_ev	6.703516989159576
OPENEYE_Name	2-[1-[3-(4-acetyl-2-methoxy-phenoxy)propyl]piperidin-1-ium-4-yl]-2,2-bis(4-fluorophenyl)acetonitrile
SMILES	C(#N)C(c1ccc(cc1)F)(c2ccc(cc2)F)C3CC[NH+](CC3)CCCOc4ccc(cc4OC)C(=O)C
Canonical_SMILES	N#CC(c1ccc(cc1)F)(c1ccc(cc1)F)[C@@H]1CC[N@H+](CC1)CCCOc1ccc(cc1OC)C(=O)C
InChI	1/C31H32F2N2O3/c1-22(36)23-4-13-29(30(20-23)37-2)38-19-3-16-35-17-14-26(15-18-35)31(21-34,24-5-9-27(32)10-6-24)25-7-11-28(33)12-8-25/h4-13,20,26H,3,14-19H2,1-2H3/p+1/fC31H33F2N2O3/h35H/q+1
InChI_3D	1S/C31H32F2N2O3/c1-22(36)23-4-13-29(30(20-23)37-2)38-19-3-16-35-17-14-26(15-18-35)31(21-34,24-5-9-27(32)10-6-24)25-7-11-28(33)12-8-25/h4-13,20,26H,3,14-19H2,1-2H3/p+1
AuxInfo	1/1/N:26,27,28,2,3,4,5,6,8,9,10,11,7,21,22,29,23,24,30,12,1,20,13,14,15,25,18,19,16,17,31,37,38,32,33,34,35,36/E:(5,6,7,8)(9,10,11,12)(14,15)(17,18)(24,25)(27,28)(32,33)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;d3;s4;d5;s6;;s2d12;s3d4;s5d6;s7;s12d16;s8d9;s10d11;s13;;;s21;s22;s21s22;s20;;;s28;s28;s1s14s15s25;t1;s23s24s29;d20;s17s27;s16s30;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s33;/rC:1.8902,-.6996,0;-1.3899,7.6974,0;3.2317,-2.5078,0;1.9015,-3.6217,0;-.0425,-3.4497,0;-1.1565,-2.1196,0;-1.7301,6.757,0;3.877,-3.2784,0;2.5469,-4.3924,0;-.8132,-4.0951,0;-1.9271,-2.765,0;-3.0198,8.2924,0;-2.0297,8.466,0;2.2472,-2.6833,0;-.2181,-2.4652,0;-2.7202,6.5835,0;-3.3701,7.3503,0;3.5379,-4.2246,0;-1.7594,-3.756,0;-1.6854,9.4048,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.3263,10.1724,0;-4.9971,7.9443,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;2.6569,-.0576,0;0,2.0104,0;-.7002,9.5761,0;-4.3551,7.1776,0;-3.0604,5.6431,0;4.18,-4.9913,0;-2.5261,-4.3981,0;-.8974,7.7838,0;3.4024,-2.0378,0;1.4089,-3.7074,0;.4274,-3.6205,0;-1.2421,-1.627,0;-1.4085,6.3742,0;4.3693,-3.1906,0;2.374,-4.8615,0;-.7254,-4.5874,0;-2.3963,-2.5921,0;-3.3397,8.6767,0;-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;-2.7101,9.852,0;-1.9425,10.4929,0;-2.6468,10.5562,0;-4.6138,8.2653,0;-5.3804,7.6232,0;-5.3181,8.3276,0;-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;.3221,2.3928,0;
Duplicates	CHEMBL100495_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100495_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100495_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100495_p7.sdf