CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188523 (102827)

Formula C₂₄H₂₉FO

MW 352.49

InChIKey NTHBSPKLLCYHIY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.86

logP 7.1563

PSA 13.14

MR 109.365

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.02629

PM7_Total_Energy_ev -4100.54641

PM7_Electronic_Energy_ev -34629.99708

PM7_Dipole_Debye 1.80008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -0.347

PM7_COSMO_Area_square_ang 399.62

PM7_COSMO_Volue_cubic_ang 464.28

PM7_Electron_Affinity_ev 0.347

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 2.4938642890634157

OPENEYE_Name 3-[(2,6-dibutyl-3-fluoro-4-methyl-phenyl)methyl]benzofuran

SMILES c1ccc2c(c1)c(co2)Cc3c(cc(c(c3CCCC)F)C)CCCC

Canonical_SMILES CCCCc1cc(C)c(c(c1Cc1coc2c1cccc2)CCCC)F

InChI 1/C24H29FO/c1-4-6-10-18-14-17(3)24(25)21(11-7-5-2)22(18)15-19-16-26-23-13-9-8-12-20(19)23/h8-9,12-14,16H,4-7,10-11,15H2,1-3H3

InChI_3D 1S/C24H29FO/c1-4-6-10-18-14-17(3)24(25)21(11-7-5-2)22(18)15-19-16-26-23-13-9-8-12-20(19)23/h8-9,12-14,16H,4-7,10-11,15H2,1-3H3

AuxInfo 1/0/N:16,17,15,21,22,23,24,1,2,19,20,3,4,5,18,6,9,8,10,7,12,11,13,14,26,25/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;d6s7;s8;d11;d4s7;d9s12;s9;;;s10s11;s8;s12;s16;s17;s19s21;s20s22;s6s13;s14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.9485,-3.9112,0;3.2858,.5023,0;1.736,-.0012,0;2.6436,-2.9587,0;3.9314,-4.1217,0;2.6938,-.3125,0;3.3117,-2.2146,0;4.2947,-2.4251,0;1.736,1.0058,0;4.6095,-3.3797,0;4.2362,-5.0741,0;-1.2677,-2.1212,0;6.9669,.5513,0;3.0028,-1.2636,0;1.6658,-2.7494,0;4.9627,-1.681,0;-.2899,-2.3306,0;6.2988,-.1928,0;.688,-2.54,0;5.6308,-.9369,0;2.6938,1.3169,0;5.5873,-3.5891,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.6128,-4.2818,0;3.7858,.5023,0;3.76,-5.2265,0;4.7124,-4.9217,0;4.3886,-5.5503,0;-1.3724,-2.6102,0;-1.163,-1.6323,0;-1.7566,-2.0165,0;7.3389,.2173,0;6.5948,.8854,0;7.3009,.9234,0;2.5272,-1.4181,0;3.4783,-1.1091,0;1.7705,-2.2605,0;1.5611,-3.2383,0;5.3348,-2.015,0;4.5907,-1.347,0;-.3946,-2.8195,0;-.1852,-1.8417,0;5.9268,.1413,0;6.6709,-.5268,0;.7927,-2.0511,0;.5833,-3.0289,0;6.0028,-1.2709,0;5.2587,-.6029,0;

Duplicates ChEBI188523

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188523.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188523.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188523.sdf

Formula	C₂₄H₂₉FO
MW	352.49
InChIKey	NTHBSPKLLCYHIY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.86
logP	7.1563
PSA	13.14
MR	109.365
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.02629
PM7_Total_Energy_ev	-4100.54641
PM7_Electronic_Energy_ev	-34629.99708
PM7_Dipole_Debye	1.80008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-0.347
PM7_COSMO_Area_square_ang	399.62
PM7_COSMO_Volue_cubic_ang	464.28
PM7_Electron_Affinity_ev	0.347
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	2.4938642890634157
OPENEYE_Name	3-[(2,6-dibutyl-3-fluoro-4-methyl-phenyl)methyl]benzofuran
SMILES	c1ccc2c(c1)c(co2)Cc3c(cc(c(c3CCCC)F)C)CCCC
Canonical_SMILES	CCCCc1cc(C)c(c(c1Cc1coc2c1cccc2)CCCC)F
InChI	1/C24H29FO/c1-4-6-10-18-14-17(3)24(25)21(11-7-5-2)22(18)15-19-16-26-23-13-9-8-12-20(19)23/h8-9,12-14,16H,4-7,10-11,15H2,1-3H3
InChI_3D	1S/C24H29FO/c1-4-6-10-18-14-17(3)24(25)21(11-7-5-2)22(18)15-19-16-26-23-13-9-8-12-20(19)23/h8-9,12-14,16H,4-7,10-11,15H2,1-3H3
AuxInfo	1/0/N:16,17,15,21,22,23,24,1,2,19,20,3,4,5,18,6,9,8,10,7,12,11,13,14,26,25/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;d6s7;s8;d11;d4s7;d9s12;s9;;;s10s11;s8;s12;s16;s17;s19s21;s20s22;s6s13;s14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.9485,-3.9112,0;3.2858,.5023,0;1.736,-.0012,0;2.6436,-2.9587,0;3.9314,-4.1217,0;2.6938,-.3125,0;3.3117,-2.2146,0;4.2947,-2.4251,0;1.736,1.0058,0;4.6095,-3.3797,0;4.2362,-5.0741,0;-1.2677,-2.1212,0;6.9669,.5513,0;3.0028,-1.2636,0;1.6658,-2.7494,0;4.9627,-1.681,0;-.2899,-2.3306,0;6.2988,-.1928,0;.688,-2.54,0;5.6308,-.9369,0;2.6938,1.3169,0;5.5873,-3.5891,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.6128,-4.2818,0;3.7858,.5023,0;3.76,-5.2265,0;4.7124,-4.9217,0;4.3886,-5.5503,0;-1.3724,-2.6102,0;-1.163,-1.6323,0;-1.7566,-2.0165,0;7.3389,.2173,0;6.5948,.8854,0;7.3009,.9234,0;2.5272,-1.4181,0;3.4783,-1.1091,0;1.7705,-2.2605,0;1.5611,-3.2383,0;5.3348,-2.015,0;4.5907,-1.347,0;-.3946,-2.8195,0;-.1852,-1.8417,0;5.9268,.1413,0;6.6709,-.5268,0;.7927,-2.0511,0;.5833,-3.0289,0;6.0028,-1.2709,0;5.2587,-.6029,0;
Duplicates	ChEBI188523
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188523.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188523.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188523.sdf