CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15242 (12332)

Formula C₂₈H₂₄F₃NO₆

MW 527.5

InChIKey STWITCBWQHTJFJ-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.67

logP 6.3191

PSA 86.99

MR 133.975

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.83445

PM7_Total_Energy_ev -7117.52994

PM7_Electronic_Energy_ev -63011.70677

PM7_Dipole_Debye 4.13436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 477.91

PM7_COSMO_Volue_cubic_ang 583.42

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 7.971

PM7_Global_Hardness_ev 3.9855

PM7_Global_Softness_ev 0.25090954710826746

PM7_Chemical_Potential_ev -4.7785

PM7_Electronigativity_ev 4.7785

PM7_Back_Donation_Energy_ev -0.996375

PM7_Electrophilicity_ev 2.8646421088947434

OPENEYE_Name (2~{R})-2-[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoic acid

SMILES c1cc(cc(c1)OC(C(=O)O)CC)n2c3cc(ccc3c(c2C)C(=O)c4ccc(cc4)OC)OC(F)(F)F

Canonical_SMILES CC[C@H](C(=O)O)Oc1cccc(c1)n1c(C)c(c2c1cc(cc2)OC(F)(F)F)C(=O)c1ccc(cc1)OC

InChI 1/C28H24F3NO6/c1-4-24(27(34)35)37-20-7-5-6-18(14-20)32-16(2)25(26(33)17-8-10-19(36-3)11-9-17)22-13-12-21(15-23(22)32)38-28(29,30)31/h5-15,24H,4H2,1-3H3,(H,34,35)/f/h34H

InChI_3D 1S/C28H24F3NO6/c1-4-24(27(34)35)37-20-7-5-6-18(14-20)32-16(2)25(26(33)17-8-10-19(36-3)11-9-17)22-13-12-21(15-23(22)32)38-28(29,30)31/h5-15,24H,4H2,1-3H3,(H,34,35)/t24-/m1/s1

AuxInfo 1/1/N:24,23,25,26,1,5,6,3,4,8,9,7,2,11,10,20,13,16,17,19,18,12,15,27,14,21,22,28,36,37,38,29,30,31,32,33,34,35/E:(8,9)(10,11)(29,30,31)(34,35)/F:24,23,25,26,1,5,6,3,4,8,9,7,2,11,10,20,13,16,17,19,18,12,15,27,14,21,22,28,36,37,38,29,30,32,31,33,34,35/E:(8,9)(10,11)(29,30,31)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;d3;s4;;;s2;s3d4;s12;s10d12;s5d11;s8d9;s7d10;d6s11;d14;s13s14;;s20;;;s24;s22s26;;s15s16s20;d21;d22;s22;s17s25;s19s27;s18s28;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s32;/rC:4.2938,3.427,0;.868,-.4978,0;1.5878,-2.5092,0;2.8771,-3.6702,0;3.9807,2.4773,0;3.6223,4.175,0;;.9151,-3.2562,0;2.2044,-4.4172,0;.868,1.5138,0;2.3313,3.0159,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,2.268,0;1.22,-4.2139,0;0,1.0058,0;2.6376,3.9733,0;3.2858,.5023,0;3.2345,-1.9769,0;2.5903,6.6186,0;4.2858,.5024,0;.3787,6.2887,0;-.4273,-4.7491,0;1.3293,5.9784,0;2.2799,5.668,0;-2.3827,1.3738,0;2.6938,1.3169,0;4.2126,-2.1848,0;3.5688,6.8251,0;1.9223,7.3627,0;.5509,-4.9571,0;1.9695,4.7174,0;-1.5181,1.8763,0;-1.8801,.5092,0;-2.8852,2.2383,0;-3.2472,.8712,0;4.7832,3.5296,0;.8677,-.9978,0;1.434,-2.0334,0;3.3663,-3.7735,0;4.3147,2.1053,0;3.7789,4.6499,0;-.4327,-.2506,0;.4264,-3.1507,0;2.3603,-4.8922,0;.868,2.0138,0;1.8424,2.9112,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;.2235,5.8134,0;.5339,6.7641,0;-.0966,6.4439,0;-.3233,-4.26,0;-.5312,-5.2382,0;-.9163,-4.6451,0;1.4845,6.4537,0;1.1741,5.5031,0;2.7552,5.5128,0;2.0774,7.838,0;

Duplicates DB15242

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15242.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15242.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15242.sdf

Formula	C₂₈H₂₄F₃NO₆
MW	527.5
InChIKey	STWITCBWQHTJFJ-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.67
logP	6.3191
PSA	86.99
MR	133.975
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.83445
PM7_Total_Energy_ev	-7117.52994
PM7_Electronic_Energy_ev	-63011.70677
PM7_Dipole_Debye	4.13436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	477.91
PM7_COSMO_Volue_cubic_ang	583.42
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	7.971
PM7_Global_Hardness_ev	3.9855
PM7_Global_Softness_ev	0.25090954710826746
PM7_Chemical_Potential_ev	-4.7785
PM7_Electronigativity_ev	4.7785
PM7_Back_Donation_Energy_ev	-0.996375
PM7_Electrophilicity_ev	2.8646421088947434
OPENEYE_Name	(2~{R})-2-[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoic acid
SMILES	c1cc(cc(c1)OC(C(=O)O)CC)n2c3cc(ccc3c(c2C)C(=O)c4ccc(cc4)OC)OC(F)(F)F
Canonical_SMILES	CC[C@H](C(=O)O)Oc1cccc(c1)n1c(C)c(c2c1cc(cc2)OC(F)(F)F)C(=O)c1ccc(cc1)OC
InChI	1/C28H24F3NO6/c1-4-24(27(34)35)37-20-7-5-6-18(14-20)32-16(2)25(26(33)17-8-10-19(36-3)11-9-17)22-13-12-21(15-23(22)32)38-28(29,30)31/h5-15,24H,4H2,1-3H3,(H,34,35)/f/h34H
InChI_3D	1S/C28H24F3NO6/c1-4-24(27(34)35)37-20-7-5-6-18(14-20)32-16(2)25(26(33)17-8-10-19(36-3)11-9-17)22-13-12-21(15-23(22)32)38-28(29,30)31/h5-15,24H,4H2,1-3H3,(H,34,35)/t24-/m1/s1
AuxInfo	1/1/N:24,23,25,26,1,5,6,3,4,8,9,7,2,11,10,20,13,16,17,19,18,12,15,27,14,21,22,28,36,37,38,29,30,31,32,33,34,35/E:(8,9)(10,11)(29,30,31)(34,35)/F:24,23,25,26,1,5,6,3,4,8,9,7,2,11,10,20,13,16,17,19,18,12,15,27,14,21,22,28,36,37,38,29,30,32,31,33,34,35/E:(8,9)(10,11)(29,30,31)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;d3;s4;;;s2;s3d4;s12;s10d12;s5d11;s8d9;s7d10;d6s11;d14;s13s14;;s20;;;s24;s22s26;;s15s16s20;d21;d22;s22;s17s25;s19s27;s18s28;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s32;/rC:4.2938,3.427,0;.868,-.4978,0;1.5878,-2.5092,0;2.8771,-3.6702,0;3.9807,2.4773,0;3.6223,4.175,0;;.9151,-3.2562,0;2.2044,-4.4172,0;.868,1.5138,0;2.3313,3.0159,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,2.268,0;1.22,-4.2139,0;0,1.0058,0;2.6376,3.9733,0;3.2858,.5023,0;3.2345,-1.9769,0;2.5903,6.6186,0;4.2858,.5024,0;.3787,6.2887,0;-.4273,-4.7491,0;1.3293,5.9784,0;2.2799,5.668,0;-2.3827,1.3738,0;2.6938,1.3169,0;4.2126,-2.1848,0;3.5688,6.8251,0;1.9223,7.3627,0;.5509,-4.9571,0;1.9695,4.7174,0;-1.5181,1.8763,0;-1.8801,.5092,0;-2.8852,2.2383,0;-3.2472,.8712,0;4.7832,3.5296,0;.8677,-.9978,0;1.434,-2.0334,0;3.3663,-3.7735,0;4.3147,2.1053,0;3.7789,4.6499,0;-.4327,-.2506,0;.4264,-3.1507,0;2.3603,-4.8922,0;.868,2.0138,0;1.8424,2.9112,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;.2235,5.8134,0;.5339,6.7641,0;-.0966,6.4439,0;-.3233,-4.26,0;-.5312,-5.2382,0;-.9163,-4.6451,0;1.4845,6.4537,0;1.1741,5.5031,0;2.7552,5.5128,0;2.0774,7.838,0;
Duplicates	DB15242
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15242.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15242.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15242.sdf