CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102549_p0 (2693)

Formula C₃₁H₃₅F₂NO₃

MW 507.62

InChIKey FVPCYOBHFAOFOE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.27

logP 6.817

PSA 38.77

MR 146.471

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.04017

PM7_Total_Energy_ev -6282.50831

PM7_Electronic_Energy_ev -57501.13631

PM7_Dipole_Debye 3.68115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.702

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 523.93

PM7_COSMO_Volue_cubic_ang 637.73

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 8.702

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -4.6215

PM7_Electronigativity_ev 4.6215

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 2.617113374586448

OPENEYE_Name 1-[4-[3-[4-[2,2-bis(4-fluorophenyl)ethyl]-1-piperidyl]propoxy]-3-methoxy-phenyl]ethanone

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

Canonical_SMILES COc1cc(ccc1OCCCN1CCC(CC1)CC(c1ccc(cc1)F)c1ccc(cc1)F)C(=O)C

InChI 1/C31H35F2NO3/c1-22(35)26-8-13-30(31(21-26)36-2)37-19-3-16-34-17-14-23(15-18-34)20-29(24-4-9-27(32)10-5-24)25-6-11-28(33)12-7-25/h4-13,21,23,29H,3,14-20H2,1-2H3

InChI_3D 1S/C31H35F2NO3/c1-22(35)26-8-13-30(31(21-26)36-2)37-19-3-16-34-17-14-23(15-18-34)20-29(24-4-9-27(32)10-5-24)25-6-11-28(33)12-7-25/h4-13,21,23,29H,3,14-20H2,1-2H3

AuxInfo 1/0/N:25,26,28,2,3,4,5,1,7,8,9,10,6,20,21,29,22,23,30,27,11,19,24,13,14,12,17,18,31,15,16,36,37,32,33,34,35/E:(4,5,6,7)(9,10,11,12)(14,15)(17,18)(24,25)(27,28)(32,33)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;s20;s21;s20s21;s19;;s24;;s28;s28;s13s14s27;s22s23s29;d19;s16s26;s15s30;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;/rC:2.6011,6.5052,0;3.8737,-3.2744,0;2.5435,-4.3884,0;.5995,-4.2164,0;-.5144,-2.8862,0;1.7351,6.0052,0;4.5191,-4.0451,0;3.1889,-5.159,0;-.1711,-4.8618,0;-1.2851,-3.5316,0;1.738,8.0104,0;2.607,7.5052,0;2.8892,-3.45,0;.424,-3.2319,0;.866,6.5104,0;.8631,7.5155,0;4.18,-4.9913,0;-1.1173,-4.5227,0;3.4752,8.0014,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.339,7.4976,0;.0015,9.0181,0;1.1236,-1.3417,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.7656,-2.1083,0;0,2.0104,0;3.4796,9.0014,0;-.0015,8.0181,0;0,6.0104,0;4.822,-5.758,0;-1.884,-5.1647,0;3.0334,6.2539,0;4.0445,-2.8045,0;2.0509,-4.474,0;1.0694,-4.3872,0;-.6001,-2.3936,0;1.7343,5.5052,0;5.0113,-3.9573,0;3.0161,-5.6282,0;-.0833,-5.354,0;-1.7543,-3.3588,0;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;4.0871,7.0657,0;4.5909,7.9295,0;4.7709,7.2457,0;.5015,9.0166,0;-.4985,9.0196,0;.0029,9.5181,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;2.149,-1.7873,0;

Duplicates CHEMBL102549_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102549_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102549_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102549_p0.sdf

Formula	C₃₁H₃₅F₂NO₃
MW	507.62
InChIKey	FVPCYOBHFAOFOE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.27
logP	6.817
PSA	38.77
MR	146.471
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.04017
PM7_Total_Energy_ev	-6282.50831
PM7_Electronic_Energy_ev	-57501.13631
PM7_Dipole_Debye	3.68115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.702
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	523.93
PM7_COSMO_Volue_cubic_ang	637.73
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	8.702
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-4.6215
PM7_Electronigativity_ev	4.6215
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	2.617113374586448
OPENEYE_Name	1-[4-[3-[4-[2,2-bis(4-fluorophenyl)ethyl]-1-piperidyl]propoxy]-3-methoxy-phenyl]ethanone
SMILES	c1cc(c(cc1C(=O)C)OC)OCCCN2CCC(CC2)CC(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	COc1cc(ccc1OCCCN1CCC(CC1)CC(c1ccc(cc1)F)c1ccc(cc1)F)C(=O)C
InChI	1/C31H35F2NO3/c1-22(35)26-8-13-30(31(21-26)36-2)37-19-3-16-34-17-14-23(15-18-34)20-29(24-4-9-27(32)10-5-24)25-6-11-28(33)12-7-25/h4-13,21,23,29H,3,14-20H2,1-2H3
InChI_3D	1S/C31H35F2NO3/c1-22(35)26-8-13-30(31(21-26)36-2)37-19-3-16-34-17-14-23(15-18-34)20-29(24-4-9-27(32)10-5-24)25-6-11-28(33)12-7-25/h4-13,21,23,29H,3,14-20H2,1-2H3
AuxInfo	1/0/N:25,26,28,2,3,4,5,1,7,8,9,10,6,20,21,29,22,23,30,27,11,19,24,13,14,12,17,18,31,15,16,36,37,32,33,34,35/E:(4,5,6,7)(9,10,11,12)(14,15)(17,18)(24,25)(27,28)(32,33)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;s20;s21;s20s21;s19;;s24;;s28;s28;s13s14s27;s22s23s29;d19;s16s26;s15s30;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;/rC:2.6011,6.5052,0;3.8737,-3.2744,0;2.5435,-4.3884,0;.5995,-4.2164,0;-.5144,-2.8862,0;1.7351,6.0052,0;4.5191,-4.0451,0;3.1889,-5.159,0;-.1711,-4.8618,0;-1.2851,-3.5316,0;1.738,8.0104,0;2.607,7.5052,0;2.8892,-3.45,0;.424,-3.2319,0;.866,6.5104,0;.8631,7.5155,0;4.18,-4.9913,0;-1.1173,-4.5227,0;3.4752,8.0014,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.339,7.4976,0;.0015,9.0181,0;1.1236,-1.3417,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.7656,-2.1083,0;0,2.0104,0;3.4796,9.0014,0;-.0015,8.0181,0;0,6.0104,0;4.822,-5.758,0;-1.884,-5.1647,0;3.0334,6.2539,0;4.0445,-2.8045,0;2.0509,-4.474,0;1.0694,-4.3872,0;-.6001,-2.3936,0;1.7343,5.5052,0;5.0113,-3.9573,0;3.0161,-5.6282,0;-.0833,-5.354,0;-1.7543,-3.3588,0;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;4.0871,7.0657,0;4.5909,7.9295,0;4.7709,7.2457,0;.5015,9.0166,0;-.4985,9.0196,0;.0029,9.5181,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;2.149,-1.7873,0;
Duplicates	CHEMBL102549_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102549_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102549_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102549_p0.sdf