CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112258 (13422)

Formula C₃₅H₅₂F₃NO₃

MW 591.8

InChIKey OVGGNCDDMUYVJW-KTSXDLBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 95

Rotat_Bonds 23

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 10.78

logP 10.6334

PSA 59.3

MR 168.573

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.70098

PM7_Total_Energy_ev -7473.49981

PM7_Electronic_Energy_ev -67612.85771

PM7_Dipole_Debye 5.58268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.941

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 684.18

PM7_COSMO_Volue_cubic_ang 782.2

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 8.941

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -4.9715

PM7_Electronigativity_ev 4.9715

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 3.113214794054667

OPENEYE_Name 3-[3,5-dimethyl-4-octadecanoyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]propanoic acid

SMILES c1cc(ccc1Cn2c(c(c(c2CCC(=O)O)C)C(=O)CCCCCCCCCCCCCCCCC)C)C(F)(F)F

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)c1c(C)n(c(c1C)CCC(=O)O)Cc1ccc(cc1)C(F)(F)F

InChI 1/C35H52F3NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(40)34-27(2)31(24-25-33(41)42)39(28(34)3)26-29-20-22-30(23-21-29)35(36,37)38/h20-23H,4-19,24-26H2,1-3H3,(H,41,42)/f/h41H

InChI_3D 1S/C35H52F3NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(40)34-27(2)31(24-25-33(41)42)39(28(34)3)26-29-20-22-30(23-21-29)35(36,37)38/h20-23H,4-19,24-26H2,1-3H3,(H,41,42)

AuxInfo 1/1/N:15,13,14,20,22,24,26,28,30,32,34,33,31,29,27,25,23,21,18,1,2,3,4,17,19,16,8,9,6,7,10,11,12,5,35,40,41,42,36,37,38,39/E:(20,21)(22,23)(36,37,38)(41,42)/F:15,13,14,20,22,24,26,28,30,32,34,33,31,29,27,25,23,21,18,1,2,3,4,17,19,16,8,9,6,7,10,11,12,5,35,40,41,42,36,37,39,38/E:(20,21)(22,23)(36,37,38)/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;d8;s5;;s8;s9;;s6;s10;s11;s12s17;s15;s18;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32s33;s7;s9s10s16;d11;d12;s12;s35;s35;s35;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;/rC:-.3705,4.0388,0;1.3645,4.0414,0;-.3721,5.044,0;1.3629,5.0466,0;;.4977,3.5426,0;.4947,5.553,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;4.1678,1.8749,0;1.5883,-.8097,0;-1.2577,1.2604,0;6.3053,-16.3476,0;.4993,2.5426,0;2.2648,1.2595,0;-.1833,-1.7223,0;3.2163,1.5672,0;5.8998,-15.4335,0;.2222,-2.6364,0;5.4942,-14.5194,0;.6278,-3.5505,0;5.0887,-13.6053,0;1.0333,-4.4646,0;4.6831,-12.6913,0;1.4388,-5.3786,0;4.2776,-11.7772,0;1.8444,-6.2927,0;3.8721,-10.8631,0;2.2499,-7.2068,0;3.4665,-9.949,0;2.6555,-8.1209,0;3.061,-9.035,0;.4931,6.553,0;.5008,1.5426,0;-1.5832,-.7024,0;4.91,1.2047,0;4.377,2.8527,0;-.5069,6.5515,0;1.4931,6.5545,0;.4916,7.553,0;-.8028,3.7875,0;1.7975,3.7915,0;-.8062,5.292,0;1.7963,5.296,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;6.7623,-16.1448,0;5.8482,-16.5504,0;6.5081,-16.8046,0;.9993,2.5434,0;-.0007,2.5418,0;2.1109,1.7352,0;2.4186,.7837,0;.2737,-1.5196,0;-.6403,-1.9251,0;3.3701,1.0914,0;3.0624,2.0429,0;5.4427,-15.6363,0;6.3568,-15.2307,0;.6793,-2.4336,0;-.2348,-2.8392,0;5.0372,-14.7222,0;5.9513,-14.3167,0;1.0848,-3.3477,0;.1707,-3.7532,0;4.6316,-13.8081,0;5.5457,-13.4026,0;1.4903,-4.2618,0;.5763,-4.6673,0;4.2261,-12.894,0;5.1402,-12.4885,0;1.8959,-5.1759,0;.9818,-5.5814,0;3.8206,-11.98,0;4.7346,-11.5744,0;2.3014,-6.0899,0;1.3873,-6.4955,0;3.415,-11.0659,0;4.3291,-10.6603,0;2.707,-7.004,0;1.7929,-7.4096,0;3.0095,-10.1518,0;3.9236,-9.7463,0;3.1125,-7.9181,0;2.1984,-8.3236,0;2.604,-9.2377,0;3.518,-8.8322,0;4.8528,3.0065,0;

Duplicates CHEMBL112258

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112258.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112258.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112258.sdf

Formula	C₃₅H₅₂F₃NO₃
MW	591.8
InChIKey	OVGGNCDDMUYVJW-KTSXDLBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	95
Rotat_Bonds	23
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	10.78
logP	10.6334
PSA	59.3
MR	168.573
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.70098
PM7_Total_Energy_ev	-7473.49981
PM7_Electronic_Energy_ev	-67612.85771
PM7_Dipole_Debye	5.58268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.941
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	684.18
PM7_COSMO_Volue_cubic_ang	782.2
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	8.941
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-4.9715
PM7_Electronigativity_ev	4.9715
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	3.113214794054667
OPENEYE_Name	3-[3,5-dimethyl-4-octadecanoyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]propanoic acid
SMILES	c1cc(ccc1Cn2c(c(c(c2CCC(=O)O)C)C(=O)CCCCCCCCCCCCCCCCC)C)C(F)(F)F
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)c1c(C)n(c(c1C)CCC(=O)O)Cc1ccc(cc1)C(F)(F)F
InChI	1/C35H52F3NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(40)34-27(2)31(24-25-33(41)42)39(28(34)3)26-29-20-22-30(23-21-29)35(36,37)38/h20-23H,4-19,24-26H2,1-3H3,(H,41,42)/f/h41H
InChI_3D	1S/C35H52F3NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(40)34-27(2)31(24-25-33(41)42)39(28(34)3)26-29-20-22-30(23-21-29)35(36,37)38/h20-23H,4-19,24-26H2,1-3H3,(H,41,42)
AuxInfo	1/1/N:15,13,14,20,22,24,26,28,30,32,34,33,31,29,27,25,23,21,18,1,2,3,4,17,19,16,8,9,6,7,10,11,12,5,35,40,41,42,36,37,38,39/E:(20,21)(22,23)(36,37,38)(41,42)/F:15,13,14,20,22,24,26,28,30,32,34,33,31,29,27,25,23,21,18,1,2,3,4,17,19,16,8,9,6,7,10,11,12,5,35,40,41,42,36,37,39,38/E:(20,21)(22,23)(36,37,38)/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;d8;s5;;s8;s9;;s6;s10;s11;s12s17;s15;s18;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32s33;s7;s9s10s16;d11;d12;s12;s35;s35;s35;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;/rC:-.3705,4.0388,0;1.3645,4.0414,0;-.3721,5.044,0;1.3629,5.0466,0;;.4977,3.5426,0;.4947,5.553,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;4.1678,1.8749,0;1.5883,-.8097,0;-1.2577,1.2604,0;6.3053,-16.3476,0;.4993,2.5426,0;2.2648,1.2595,0;-.1833,-1.7223,0;3.2163,1.5672,0;5.8998,-15.4335,0;.2222,-2.6364,0;5.4942,-14.5194,0;.6278,-3.5505,0;5.0887,-13.6053,0;1.0333,-4.4646,0;4.6831,-12.6913,0;1.4388,-5.3786,0;4.2776,-11.7772,0;1.8444,-6.2927,0;3.8721,-10.8631,0;2.2499,-7.2068,0;3.4665,-9.949,0;2.6555,-8.1209,0;3.061,-9.035,0;.4931,6.553,0;.5008,1.5426,0;-1.5832,-.7024,0;4.91,1.2047,0;4.377,2.8527,0;-.5069,6.5515,0;1.4931,6.5545,0;.4916,7.553,0;-.8028,3.7875,0;1.7975,3.7915,0;-.8062,5.292,0;1.7963,5.296,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;6.7623,-16.1448,0;5.8482,-16.5504,0;6.5081,-16.8046,0;.9993,2.5434,0;-.0007,2.5418,0;2.1109,1.7352,0;2.4186,.7837,0;.2737,-1.5196,0;-.6403,-1.9251,0;3.3701,1.0914,0;3.0624,2.0429,0;5.4427,-15.6363,0;6.3568,-15.2307,0;.6793,-2.4336,0;-.2348,-2.8392,0;5.0372,-14.7222,0;5.9513,-14.3167,0;1.0848,-3.3477,0;.1707,-3.7532,0;4.6316,-13.8081,0;5.5457,-13.4026,0;1.4903,-4.2618,0;.5763,-4.6673,0;4.2261,-12.894,0;5.1402,-12.4885,0;1.8959,-5.1759,0;.9818,-5.5814,0;3.8206,-11.98,0;4.7346,-11.5744,0;2.3014,-6.0899,0;1.3873,-6.4955,0;3.415,-11.0659,0;4.3291,-10.6603,0;2.707,-7.004,0;1.7929,-7.4096,0;3.0095,-10.1518,0;3.9236,-9.7463,0;3.1125,-7.9181,0;2.1984,-8.3236,0;2.604,-9.2377,0;3.518,-8.8322,0;4.8528,3.0065,0;
Duplicates	CHEMBL112258
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112258.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112258.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112258.sdf