CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188624 (102929)

Formula C₁₉H₁₉FO

MW 282.36

InChIKey WIWYDDQETDNVNE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

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 5.92

logP 5.5053

PSA 13.14

MR 85.012

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.19439

PM7_Total_Energy_ev -3350.51909

PM7_Electronic_Energy_ev -24574.72079

PM7_Dipole_Debye 2.04786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 296.53

PM7_COSMO_Volue_cubic_ang 357.1

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -4.6035

PM7_Electronigativity_ev 4.6035

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 2.4818142932427683

OPENEYE_Name 3-[(2-butyl-6-fluoro-phenyl)methyl]benzofuran

SMILES c1ccc2c(c1)c(co2)Cc3c(cccc3F)CCCC

Canonical_SMILES CCCCc1cccc(c1Cc1coc2c1cccc2)F

InChI 1/C19H19FO/c1-2-3-7-14-8-6-10-18(20)17(14)12-15-13-21-19-11-5-4-9-16(15)19/h4-6,8-11,13H,2-3,7,12H2,1H3

InChI_3D 1S/C19H19FO/c1-2-3-7-14-8-6-10-18(20)17(14)12-15-13-21-19-11-5-4-9-16(15)19/h4-6,8-11,13H,2-3,7,12H2,1H3

AuxInfo 1/0/N:15,18,19,1,2,3,17,5,4,7,6,16,8,10,11,9,12,14,13,21,20/rA:40nCCCCCCCCCCCCCCCCCCCOFHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5;d8s9;d10;d6s9;d7s12;;s11s12;s10;s15;s17s18;s8s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;0,1.0058,0;3.9398,-4.1189,0;.868,-.4978,0;4.6046,-3.3719,0;.868,1.5138,0;2.9559,-3.9128,0;3.2858,.5023,0;1.736,-.0012,0;4.2956,-2.4208,0;2.6938,-.3125,0;3.3117,-2.2146,0;1.736,1.0058,0;2.6369,-2.9596,0;7.196,-3.6808,0;3.0028,-1.2636,0;4.9636,-1.6767,0;6.4519,-3.0128,0;5.7077,-2.3447,0;2.6938,1.3169,0;1.6582,-2.7545,0;-.4327,-.2506,0;-.4337,1.2545,0;4.0964,-4.5938,0;.8677,-.9978,0;5.094,-3.4744,0;.868,2.0138,0;2.6236,-4.2863,0;3.7858,.5023,0;7.53,-3.3088,0;6.8619,-4.0529,0;7.568,-4.0148,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.5916,-1.3426,0;5.2977,-1.3046,0;6.1178,-3.3848,0;6.7859,-2.6407,0;6.0418,-1.9727,0;5.3737,-2.7168,0;

Duplicates ChEBI188624

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188624.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188624.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188624.sdf

Formula	C₁₉H₁₉FO
MW	282.36
InChIKey	WIWYDDQETDNVNE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
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	5.92
logP	5.5053
PSA	13.14
MR	85.012
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.19439
PM7_Total_Energy_ev	-3350.51909
PM7_Electronic_Energy_ev	-24574.72079
PM7_Dipole_Debye	2.04786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	296.53
PM7_COSMO_Volue_cubic_ang	357.1
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-4.6035
PM7_Electronigativity_ev	4.6035
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	2.4818142932427683
OPENEYE_Name	3-[(2-butyl-6-fluoro-phenyl)methyl]benzofuran
SMILES	c1ccc2c(c1)c(co2)Cc3c(cccc3F)CCCC
Canonical_SMILES	CCCCc1cccc(c1Cc1coc2c1cccc2)F
InChI	1/C19H19FO/c1-2-3-7-14-8-6-10-18(20)17(14)12-15-13-21-19-11-5-4-9-16(15)19/h4-6,8-11,13H,2-3,7,12H2,1H3
InChI_3D	1S/C19H19FO/c1-2-3-7-14-8-6-10-18(20)17(14)12-15-13-21-19-11-5-4-9-16(15)19/h4-6,8-11,13H,2-3,7,12H2,1H3
AuxInfo	1/0/N:15,18,19,1,2,3,17,5,4,7,6,16,8,10,11,9,12,14,13,21,20/rA:40nCCCCCCCCCCCCCCCCCCCOFHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5;d8s9;d10;d6s9;d7s12;;s11s12;s10;s15;s17s18;s8s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;0,1.0058,0;3.9398,-4.1189,0;.868,-.4978,0;4.6046,-3.3719,0;.868,1.5138,0;2.9559,-3.9128,0;3.2858,.5023,0;1.736,-.0012,0;4.2956,-2.4208,0;2.6938,-.3125,0;3.3117,-2.2146,0;1.736,1.0058,0;2.6369,-2.9596,0;7.196,-3.6808,0;3.0028,-1.2636,0;4.9636,-1.6767,0;6.4519,-3.0128,0;5.7077,-2.3447,0;2.6938,1.3169,0;1.6582,-2.7545,0;-.4327,-.2506,0;-.4337,1.2545,0;4.0964,-4.5938,0;.8677,-.9978,0;5.094,-3.4744,0;.868,2.0138,0;2.6236,-4.2863,0;3.7858,.5023,0;7.53,-3.3088,0;6.8619,-4.0529,0;7.568,-4.0148,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.5916,-1.3426,0;5.2977,-1.3046,0;6.1178,-3.3848,0;6.7859,-2.6407,0;6.0418,-1.9727,0;5.3737,-2.7168,0;
Duplicates	ChEBI188624
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188624.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188624.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188624.sdf