CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5136 (2178)

Formula C₂₄H₂₆FNO₄

MW 411.47

InChIKey FJLGEFLZQAZZCD-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 4.6281

PSA 82.69

MR 116.429

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.84252

PM7_Total_Energy_ev -5131.72994

PM7_Electronic_Energy_ev -44490.01174

PM7_Dipole_Debye 5.43354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.349

PM7_LUMO_Energy_ev -0.355

PM7_COSMO_Area_square_ang 394.28

PM7_COSMO_Volue_cubic_ang 513.8

PM7_Electron_Affinity_ev 0.355

PM7_Ionization_Energy_ev 8.349

PM7_Energy_Gap_ev 7.994

PM7_Global_Hardness_ev 3.997

PM7_Global_Softness_ev 0.2501876407305479

PM7_Chemical_Potential_ev -4.352

PM7_Electronigativity_ev 4.352

PM7_Back_Donation_Energy_ev -0.99925

PM7_Electrophilicity_ev 2.3692649487115336

OPENEYE_Name (~{E},3~{S},5~{R})-7-[3-(4-fluorophenyl)-1-isopropyl-indol-2-yl]-3,5-dihydroxy-hept-6-enoic acid

SMILES c1ccc2c(c1)c(c(n2C(C)C)C=CC(CC(CC(=O)O)O)O)c3ccc(cc3)F

Canonical_SMILES OC(=O)C[C@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O

InChI 1/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/f/h29H

InChI_3D 1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,6,4,5,7,8,16,15,21,20,23,10,13,22,24,9,12,14,17,11,30,25,28,29,26,27/E:(1,2)(7,8)(9,10)(29,30)/F:18,19,1,2,3,6,4,5,7,8,16,15,21,20,23,10,13,22,24,9,12,14,17,11,30,25,28,29,27,26/E:(1,2)(7,8)(9,10)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s9s10;d6s9;s7d8;d11;s14;w15;;;;s17;;s16s21;s18s19;s20s21;s12s14s23;d17;s17;s22;s24;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s27;s28;s29;/rC:;0,1.0058,0;.868,-.4978,0;3.9815,-1.4687,0;2.3314,-2.0048,0;.868,1.5138,0;4.2921,-2.4247,0;2.642,-2.9608,0;1.736,-.0012,0;3.0028,-1.2636,0;2.6938,-.3125,0;1.736,1.0058,0;3.6239,-3.1756,0;3.2858,.5023,0;4.2858,.5024,0;4.7857,1.3684,0;9.7857,1.3687,0;2.0517,2.577,0;3.3118,3.219,0;8.7857,1.3686,0;6.7857,1.3685,0;5.7857,1.3685,0;3.0028,2.268,0;7.7857,1.3686,0;2.6938,1.3169,0;10.2858,.5027,0;10.2857,2.2348,0;5.7857,2.3685,0;7.7858,.3686,0;3.9329,-4.1267,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.3156,-1.0967,0;1.8425,-1.9001,0;.868,2.0138,0;4.7815,-2.5273,0;2.3063,-3.3313,0;4.5358,.0694,0;4.5357,1.8014,0;1.8972,2.1014,0;2.2062,3.0525,0;1.5762,2.7315,0;2.8363,3.3735,0;3.4663,3.6945,0;3.7873,3.0645,0;8.7858,.8686,0;8.7857,1.8686,0;6.7857,1.8685,0;6.7858,.8685,0;5.7858,.8685,0;3.4783,2.1135,0;7.7857,1.8686,0;10.7857,2.2348,0;5.3527,2.6184,0;8.2188,.1186,0;

Duplicates ChEBI5136;ChEBI38561;ChEBI38565;ChEBI38567;ChEBI38568;ChEBI93160;ChEBI94603

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5136.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5136.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5136.sdf

Formula	C₂₄H₂₆FNO₄
MW	411.47
InChIKey	FJLGEFLZQAZZCD-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	4.6281
PSA	82.69
MR	116.429
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.84252
PM7_Total_Energy_ev	-5131.72994
PM7_Electronic_Energy_ev	-44490.01174
PM7_Dipole_Debye	5.43354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.349
PM7_LUMO_Energy_ev	-0.355
PM7_COSMO_Area_square_ang	394.28
PM7_COSMO_Volue_cubic_ang	513.8
PM7_Electron_Affinity_ev	0.355
PM7_Ionization_Energy_ev	8.349
PM7_Energy_Gap_ev	7.994
PM7_Global_Hardness_ev	3.997
PM7_Global_Softness_ev	0.2501876407305479
PM7_Chemical_Potential_ev	-4.352
PM7_Electronigativity_ev	4.352
PM7_Back_Donation_Energy_ev	-0.99925
PM7_Electrophilicity_ev	2.3692649487115336
OPENEYE_Name	(~{E},3~{S},5~{R})-7-[3-(4-fluorophenyl)-1-isopropyl-indol-2-yl]-3,5-dihydroxy-hept-6-enoic acid
SMILES	c1ccc2c(c1)c(c(n2C(C)C)C=CC(CC(CC(=O)O)O)O)c3ccc(cc3)F
Canonical_SMILES	OC(=O)C[C@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O
InChI	1/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/f/h29H
InChI_3D	1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,6,4,5,7,8,16,15,21,20,23,10,13,22,24,9,12,14,17,11,30,25,28,29,26,27/E:(1,2)(7,8)(9,10)(29,30)/F:18,19,1,2,3,6,4,5,7,8,16,15,21,20,23,10,13,22,24,9,12,14,17,11,30,25,28,29,27,26/E:(1,2)(7,8)(9,10)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s9s10;d6s9;s7d8;d11;s14;w15;;;;s17;;s16s21;s18s19;s20s21;s12s14s23;d17;s17;s22;s24;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s27;s28;s29;/rC:;0,1.0058,0;.868,-.4978,0;3.9815,-1.4687,0;2.3314,-2.0048,0;.868,1.5138,0;4.2921,-2.4247,0;2.642,-2.9608,0;1.736,-.0012,0;3.0028,-1.2636,0;2.6938,-.3125,0;1.736,1.0058,0;3.6239,-3.1756,0;3.2858,.5023,0;4.2858,.5024,0;4.7857,1.3684,0;9.7857,1.3687,0;2.0517,2.577,0;3.3118,3.219,0;8.7857,1.3686,0;6.7857,1.3685,0;5.7857,1.3685,0;3.0028,2.268,0;7.7857,1.3686,0;2.6938,1.3169,0;10.2858,.5027,0;10.2857,2.2348,0;5.7857,2.3685,0;7.7858,.3686,0;3.9329,-4.1267,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.3156,-1.0967,0;1.8425,-1.9001,0;.868,2.0138,0;4.7815,-2.5273,0;2.3063,-3.3313,0;4.5358,.0694,0;4.5357,1.8014,0;1.8972,2.1014,0;2.2062,3.0525,0;1.5762,2.7315,0;2.8363,3.3735,0;3.4663,3.6945,0;3.7873,3.0645,0;8.7858,.8686,0;8.7857,1.8686,0;6.7857,1.8685,0;6.7858,.8685,0;5.7858,.8685,0;3.4783,2.1135,0;7.7857,1.8686,0;10.7857,2.2348,0;5.3527,2.6184,0;8.2188,.1186,0;
Duplicates	ChEBI5136;ChEBI38561;ChEBI38565;ChEBI38567;ChEBI38568;ChEBI93160;ChEBI94603
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5136.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5136.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5136.sdf