CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48658_s0 (14074)

Formula C₂₄H₂₀F₄O₃

MW 432.42

InChIKey KAWUMBNUWGJBOH-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.85

logP 7.2721

PSA 46.53

MR 109.32

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.2248

PM7_Total_Energy_ev -5966.93813

PM7_Electronic_Energy_ev -43836.18144

PM7_Dipole_Debye 3.38191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev -1.094

PM7_COSMO_Area_square_ang 425.14

PM7_COSMO_Volue_cubic_ang 499.28

PM7_Electron_Affinity_ev 1.094

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 8.402

PM7_Global_Hardness_ev 4.201

PM7_Global_Softness_ev 0.23803856224708403

PM7_Chemical_Potential_ev -5.295

PM7_Electronigativity_ev 5.295

PM7_Back_Donation_Energy_ev -1.05025

PM7_Electrophilicity_ev 3.3369465603427755

OPENEYE_Name (2~{R})-2-[3-(4-fluorophenoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

SMILES c1cc(ccc1c2cc(cc(c2)Oc3ccc(cc3)F)C(C(=O)O)CCC)C(F)(F)F

Canonical_SMILES CCC[C@H](c1cc(Oc2ccc(cc2)F)cc(c1)c1ccc(cc1)C(F)(F)F)C(=O)O

InChI 1/C24H20F4O3/c1-2-3-22(23(29)30)17-12-16(15-4-6-18(7-5-15)24(26,27)28)13-21(14-17)31-20-10-8-19(25)9-11-20/h4-14,22H,2-3H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C24H20F4O3/c1-2-3-22(23(29)30)17-12-16(15-4-6-18(7-5-15)24(26,27)28)13-21(14-17)31-20-10-8-19(25)9-11-20/h4-14,22H,2-3H2,1H3,(H,29,30)/t22-/m1/s1

AuxInfo 1/1/N:20,21,22,1,2,3,4,7,8,5,6,9,10,11,12,13,15,14,18,16,17,23,19,24,28,29,30,31,25,26,27/E:(4,5)(6,7)(8,9)(10,11)(26,27,28)(29,30)/F:20,21,22,1,2,3,4,7,8,5,6,9,10,11,12,13,15,14,18,16,17,23,19,24,28,29,30,31,26,25,27/E:(4,5)(6,7)(8,9)(10,11)(26,27,28)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCOOOFFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;d10s11;s7d8;;;s20;s21;s15s19s22;s14;d19;s19;s16s17;s18;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1202,-2.6412,0;-3.2549,-1.1374,0;-4.9915,-2.1399,0;-4.1262,-.6361,0;.8653,-1.5013,0;-.8698,-1.5039,0;-.0001,-3.0052,0;;0,-1,0;0,2.0104,0;.8697,-2.5013,0;-3.2564,-2.1375,0;-.8743,-2.509,0;-4.9989,-1.1348,0;3.2552,-3.8694,0;3.8802,-.7695,0;3.3827,-1.6369,0;2.8852,-2.5044,0;2.3878,-3.3719,0;0,3.0104,0;3.2581,-4.8694,0;4.1198,-3.3669,0;-1.7396,-3.0103,0;-5.8656,-.636,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1188,-3.1412,0;-2.8219,-.8874,0;-5.4234,-2.3918,0;-4.1254,-.1361,0;1.298,-1.2506,0;-1.3024,-1.2532,0;.0021,-3.5052,0;3.4465,-.5207,0;4.3139,-1.0182,0;4.129,-.3357,0;3.8165,-1.8857,0;2.949,-1.3882,0;3.319,-2.7532,0;2.4515,-2.2557,0;2.139,-3.8056,0;4.5535,-3.6156,0;

Duplicates ChEBI48658_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48658_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48658_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48658_s0.sdf

Formula	C₂₄H₂₀F₄O₃
MW	432.42
InChIKey	KAWUMBNUWGJBOH-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.85
logP	7.2721
PSA	46.53
MR	109.32
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.2248
PM7_Total_Energy_ev	-5966.93813
PM7_Electronic_Energy_ev	-43836.18144
PM7_Dipole_Debye	3.38191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	-1.094
PM7_COSMO_Area_square_ang	425.14
PM7_COSMO_Volue_cubic_ang	499.28
PM7_Electron_Affinity_ev	1.094
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	8.402
PM7_Global_Hardness_ev	4.201
PM7_Global_Softness_ev	0.23803856224708403
PM7_Chemical_Potential_ev	-5.295
PM7_Electronigativity_ev	5.295
PM7_Back_Donation_Energy_ev	-1.05025
PM7_Electrophilicity_ev	3.3369465603427755
OPENEYE_Name	(2~{R})-2-[3-(4-fluorophenoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILES	c1cc(ccc1c2cc(cc(c2)Oc3ccc(cc3)F)C(C(=O)O)CCC)C(F)(F)F
Canonical_SMILES	CCC[C@H](c1cc(Oc2ccc(cc2)F)cc(c1)c1ccc(cc1)C(F)(F)F)C(=O)O
InChI	1/C24H20F4O3/c1-2-3-22(23(29)30)17-12-16(15-4-6-18(7-5-15)24(26,27)28)13-21(14-17)31-20-10-8-19(25)9-11-20/h4-14,22H,2-3H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C24H20F4O3/c1-2-3-22(23(29)30)17-12-16(15-4-6-18(7-5-15)24(26,27)28)13-21(14-17)31-20-10-8-19(25)9-11-20/h4-14,22H,2-3H2,1H3,(H,29,30)/t22-/m1/s1
AuxInfo	1/1/N:20,21,22,1,2,3,4,7,8,5,6,9,10,11,12,13,15,14,18,16,17,23,19,24,28,29,30,31,25,26,27/E:(4,5)(6,7)(8,9)(10,11)(26,27,28)(29,30)/F:20,21,22,1,2,3,4,7,8,5,6,9,10,11,12,13,15,14,18,16,17,23,19,24,28,29,30,31,26,25,27/E:(4,5)(6,7)(8,9)(10,11)(26,27,28)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCOOOFFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;d10s11;s7d8;;;s20;s21;s15s19s22;s14;d19;s19;s16s17;s18;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1202,-2.6412,0;-3.2549,-1.1374,0;-4.9915,-2.1399,0;-4.1262,-.6361,0;.8653,-1.5013,0;-.8698,-1.5039,0;-.0001,-3.0052,0;;0,-1,0;0,2.0104,0;.8697,-2.5013,0;-3.2564,-2.1375,0;-.8743,-2.509,0;-4.9989,-1.1348,0;3.2552,-3.8694,0;3.8802,-.7695,0;3.3827,-1.6369,0;2.8852,-2.5044,0;2.3878,-3.3719,0;0,3.0104,0;3.2581,-4.8694,0;4.1198,-3.3669,0;-1.7396,-3.0103,0;-5.8656,-.636,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1188,-3.1412,0;-2.8219,-.8874,0;-5.4234,-2.3918,0;-4.1254,-.1361,0;1.298,-1.2506,0;-1.3024,-1.2532,0;.0021,-3.5052,0;3.4465,-.5207,0;4.3139,-1.0182,0;4.129,-.3357,0;3.8165,-1.8857,0;2.949,-1.3882,0;3.319,-2.7532,0;2.4515,-2.2557,0;2.139,-3.8056,0;4.5535,-3.6156,0;
Duplicates	ChEBI48658_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48658_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48658_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48658_s0.sdf