CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102564_p0 (2710)

Formula C₃₀H₃₃F₂NO₄

MW 509.59

InChIKey BFCOJXSJGZXOOA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.67

logP 6.0109

PSA 48

MR 142.749

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.84657

PM7_Total_Energy_ev -6427.81208

PM7_Electronic_Energy_ev -58422.61294

PM7_Dipole_Debye 2.94499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -0.53

PM7_COSMO_Area_square_ang 515.5

PM7_COSMO_Volue_cubic_ang 626.23

PM7_Electron_Affinity_ev 0.53

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 8.203

PM7_Global_Hardness_ev 4.1015

PM7_Global_Softness_ev 0.2438132390588809

PM7_Chemical_Potential_ev -4.6315

PM7_Electronigativity_ev 4.6315

PM7_Back_Donation_Energy_ev -1.025375

PM7_Electrophilicity_ev 2.61499356942582

OPENEYE_Name methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]-1-piperidyl]propoxy]-3-methoxy-benzoate

SMILES c1cc(c(cc1C(=O)OC)OC)OCCCN2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F

Canonical_SMILES COC(=O)c1ccc(c(c1)OC)OCCCN1CCC(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F

InChI 1/C30H33F2NO4/c1-35-28-20-24(30(34)36-2)8-13-27(28)37-19-3-16-33-17-14-23(15-18-33)29(21-4-9-25(31)10-5-21)22-6-11-26(32)12-7-22/h4-13,20,23,29H,3,14-19H2,1-2H3

InChI_3D 1S/C30H33F2NO4/c1-35-28-20-24(30(34)36-2)8-13-27(28)37-19-3-16-33-17-14-23(15-18-33)29(21-4-9-25(31)10-5-21)22-6-11-26(32)12-7-22/h4-13,20,23,29H,3,14-19H2,1-2H3

AuxInfo 1/0/N:25,26,27,2,3,4,5,1,7,8,9,10,6,20,21,28,22,23,29,11,13,14,24,12,17,18,15,16,30,19,36,37,31,32,33,35,34/E:(4,5,6,7)(9,10,11,12)(14,15)(17,18)(21,22)(25,26)(31,32)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;s20;s21;s20s21;;;;s27;s27;s13s14s24;s22s23s28;d19;s16s25;s15s29;s19s26;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;/rC:2.6011,6.5052,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;1.7351,6.0052,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;1.738,8.0104,0;2.607,7.5052,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,6.5104,0;.8631,7.5155,0;-1.7594,-3.756,0;3.5379,-4.2246,0;4.1264,8.3735,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.0015,9.0181,0;4.9858,6.8697,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;4.1308,9.3735,0;-.0015,8.0181,0;0,6.0104,0;4.9902,7.8697,0;-2.5261,-4.3981,0;4.18,-4.9913,0;3.0334,6.2539,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;1.7343,5.5052,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;1.7409,8.5104,0;-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;.5015,9.0166,0;-.4985,9.0196,0;.0029,9.5181,0;5.4858,6.8675,0;4.4858,6.8719,0;4.9836,6.3698,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.5069,-1.0206,0;

Duplicates CHEMBL102564_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102564_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102564_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102564_p0.sdf

Formula	C₃₀H₃₃F₂NO₄
MW	509.59
InChIKey	BFCOJXSJGZXOOA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.67
logP	6.0109
PSA	48
MR	142.749
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.84657
PM7_Total_Energy_ev	-6427.81208
PM7_Electronic_Energy_ev	-58422.61294
PM7_Dipole_Debye	2.94499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-0.53
PM7_COSMO_Area_square_ang	515.5
PM7_COSMO_Volue_cubic_ang	626.23
PM7_Electron_Affinity_ev	0.53
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	8.203
PM7_Global_Hardness_ev	4.1015
PM7_Global_Softness_ev	0.2438132390588809
PM7_Chemical_Potential_ev	-4.6315
PM7_Electronigativity_ev	4.6315
PM7_Back_Donation_Energy_ev	-1.025375
PM7_Electrophilicity_ev	2.61499356942582
OPENEYE_Name	methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]-1-piperidyl]propoxy]-3-methoxy-benzoate
SMILES	c1cc(c(cc1C(=O)OC)OC)OCCCN2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	COC(=O)c1ccc(c(c1)OC)OCCCN1CCC(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
InChI	1/C30H33F2NO4/c1-35-28-20-24(30(34)36-2)8-13-27(28)37-19-3-16-33-17-14-23(15-18-33)29(21-4-9-25(31)10-5-21)22-6-11-26(32)12-7-22/h4-13,20,23,29H,3,14-19H2,1-2H3
InChI_3D	1S/C30H33F2NO4/c1-35-28-20-24(30(34)36-2)8-13-27(28)37-19-3-16-33-17-14-23(15-18-33)29(21-4-9-25(31)10-5-21)22-6-11-26(32)12-7-22/h4-13,20,23,29H,3,14-19H2,1-2H3
AuxInfo	1/0/N:25,26,27,2,3,4,5,1,7,8,9,10,6,20,21,28,22,23,29,11,13,14,24,12,17,18,15,16,30,19,36,37,31,32,33,35,34/E:(4,5,6,7)(9,10,11,12)(14,15)(17,18)(21,22)(25,26)(31,32)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;s20;s21;s20s21;;;;s27;s27;s13s14s24;s22s23s28;d19;s16s25;s15s29;s19s26;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;/rC:2.6011,6.5052,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;1.7351,6.0052,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;1.738,8.0104,0;2.607,7.5052,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,6.5104,0;.8631,7.5155,0;-1.7594,-3.756,0;3.5379,-4.2246,0;4.1264,8.3735,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.0015,9.0181,0;4.9858,6.8697,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;4.1308,9.3735,0;-.0015,8.0181,0;0,6.0104,0;4.9902,7.8697,0;-2.5261,-4.3981,0;4.18,-4.9913,0;3.0334,6.2539,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;1.7343,5.5052,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;1.7409,8.5104,0;-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;.5015,9.0166,0;-.4985,9.0196,0;.0029,9.5181,0;5.4858,6.8675,0;4.4858,6.8719,0;4.9836,6.3698,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.5069,-1.0206,0;
Duplicates	CHEMBL102564_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102564_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102564_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102564_p0.sdf