CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105090_p7 (5289)

Formula C₃₂H₃₈F₂NO₃

MW 522.66

InChIKey NGEMVDRQVLOEJW-BISRYCNANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

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 7.77

logP 7.4213

PSA 39.97

MR 152.24

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.09057

PM7_Total_Energy_ev -6440.09005

PM7_Electronic_Energy_ev -64867.79689

PM7_Dipole_Debye 16.97869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.563

PM7_LUMO_Energy_ev -3.396

PM7_COSMO_Area_square_ang 495

PM7_COSMO_Volue_cubic_ang 668.87

PM7_Electron_Affinity_ev 3.396

PM7_Ionization_Energy_ev 11.563

PM7_Energy_Gap_ev 8.167

PM7_Global_Hardness_ev 4.0835

PM7_Global_Softness_ev 0.24488796375658137

PM7_Chemical_Potential_ev -7.4795

PM7_Electronigativity_ev 7.4795

PM7_Back_Donation_Energy_ev -1.020875

PM7_Electrophilicity_ev 6.8498739133096604

OPENEYE_Name 1-[4-[5-[4-[bis(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]pentoxy]-3-methoxy-phenyl]ethanone

SMILES c1cc(c(cc1C(=O)C)OC)OCCCCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F

Canonical_SMILES COc1cc(ccc1OCCCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1)F)c1ccc(cc1)F)C(=O)C

InChI 1/C32H37F2NO3/c1-23(36)27-10-15-30(31(22-27)37-2)38-21-5-3-4-18-35-19-16-26(17-20-35)32(24-6-11-28(33)12-7-24)25-8-13-29(34)14-9-25/h6-15,22,26,32H,3-5,16-21H2,1-2H3/p+1/fC32H38F2NO3/h35H/q+1

InChI_3D 1S/C32H37F2NO3/c1-23(36)27-10-15-30(31(22-27)37-2)38-21-5-3-4-18-35-19-16-26(17-20-35)32(24-6-11-28(33)12-7-24)25-8-13-29(34)14-9-25/h6-15,22,26,32H,3-5,16-21H2,1-2H3/p+1

AuxInfo 1/1/N:25,26,27,28,29,2,3,4,5,1,7,8,9,10,6,20,21,30,22,23,31,11,19,13,14,24,12,17,18,15,16,32,37,38,33,34,35,36/E:(6,7,8,9)(11,12,13,14)(16,17)(19,20)(24,25)(28,29)(33,34)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;s20;s21;s20s21;s19;;;s27;s27;s28;s29;s13s14s24;s22s23s30;d19;s16s26;s15s31;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;/rC:-2.6785,9.227,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-3.0187,8.2866,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-4.3084,9.822,0;-3.3183,9.9955,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-4.0088,8.113,0;-4.6587,8.8798,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-2.974,10.9344,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.6149,11.702,0;-5.9866,7.7678,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-3.0604,5.6431,0;-1.1275,3.3488,0;-3.7047,6.4079,0;1.1236,-1.3417,0;0,2.0104,0;-1.9888,11.1056,0;-5.6437,8.7071,0;-4.349,7.1727,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-2.186,9.3133,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-2.6971,7.9037,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-4.6283,10.2062,0;-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;-3.9987,11.3815,0;-3.2311,12.0225,0;-3.9354,12.0858,0;-6.4563,7.9393,0;-5.5169,7.5963,0;-6.1581,7.2981,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-3.4428,5.321,0;-2.678,5.9652,0;-.7451,3.6709,0;-1.5099,3.0266,0;-4.0871,6.0857,0;-3.3223,6.73,0;1.5069,-1.0206,0;.3221,2.3928,0;

Duplicates CHEMBL105090_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105090_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105090_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105090_p7.sdf

Formula	C₃₂H₃₈F₂NO₃
MW	522.66
InChIKey	NGEMVDRQVLOEJW-BISRYCNANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
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	7.77
logP	7.4213
PSA	39.97
MR	152.24
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.09057
PM7_Total_Energy_ev	-6440.09005
PM7_Electronic_Energy_ev	-64867.79689
PM7_Dipole_Debye	16.97869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.563
PM7_LUMO_Energy_ev	-3.396
PM7_COSMO_Area_square_ang	495
PM7_COSMO_Volue_cubic_ang	668.87
PM7_Electron_Affinity_ev	3.396
PM7_Ionization_Energy_ev	11.563
PM7_Energy_Gap_ev	8.167
PM7_Global_Hardness_ev	4.0835
PM7_Global_Softness_ev	0.24488796375658137
PM7_Chemical_Potential_ev	-7.4795
PM7_Electronigativity_ev	7.4795
PM7_Back_Donation_Energy_ev	-1.020875
PM7_Electrophilicity_ev	6.8498739133096604
OPENEYE_Name	1-[4-[5-[4-[bis(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]pentoxy]-3-methoxy-phenyl]ethanone
SMILES	c1cc(c(cc1C(=O)C)OC)OCCCCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	COc1cc(ccc1OCCCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1)F)c1ccc(cc1)F)C(=O)C
InChI	1/C32H37F2NO3/c1-23(36)27-10-15-30(31(22-27)37-2)38-21-5-3-4-18-35-19-16-26(17-20-35)32(24-6-11-28(33)12-7-24)25-8-13-29(34)14-9-25/h6-15,22,26,32H,3-5,16-21H2,1-2H3/p+1/fC32H38F2NO3/h35H/q+1
InChI_3D	1S/C32H37F2NO3/c1-23(36)27-10-15-30(31(22-27)37-2)38-21-5-3-4-18-35-19-16-26(17-20-35)32(24-6-11-28(33)12-7-24)25-8-13-29(34)14-9-25/h6-15,22,26,32H,3-5,16-21H2,1-2H3/p+1
AuxInfo	1/1/N:25,26,27,28,29,2,3,4,5,1,7,8,9,10,6,20,21,30,22,23,31,11,19,13,14,24,12,17,18,15,16,32,37,38,33,34,35,36/E:(6,7,8,9)(11,12,13,14)(16,17)(19,20)(24,25)(28,29)(33,34)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;s20;s21;s20s21;s19;;;s27;s27;s28;s29;s13s14s24;s22s23s30;d19;s16s26;s15s31;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;/rC:-2.6785,9.227,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-3.0187,8.2866,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-4.3084,9.822,0;-3.3183,9.9955,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-4.0088,8.113,0;-4.6587,8.8798,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-2.974,10.9344,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.6149,11.702,0;-5.9866,7.7678,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-3.0604,5.6431,0;-1.1275,3.3488,0;-3.7047,6.4079,0;1.1236,-1.3417,0;0,2.0104,0;-1.9888,11.1056,0;-5.6437,8.7071,0;-4.349,7.1727,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-2.186,9.3133,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-2.6971,7.9037,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-4.6283,10.2062,0;-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;-3.9987,11.3815,0;-3.2311,12.0225,0;-3.9354,12.0858,0;-6.4563,7.9393,0;-5.5169,7.5963,0;-6.1581,7.2981,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-3.4428,5.321,0;-2.678,5.9652,0;-.7451,3.6709,0;-1.5099,3.0266,0;-4.0871,6.0857,0;-3.3223,6.73,0;1.5069,-1.0206,0;.3221,2.3928,0;
Duplicates	CHEMBL105090_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105090_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105090_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105090_p7.sdf