CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186343_s0_p0 (100883)

Formula C₂₂H₂₄F₃NO₇

MW 471.43

InChIKey GXZQMXPRYAFVRG-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 2.0883

PSA 128.48

MR 107.909

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -398.04359

PM7_Total_Energy_ev -6676.41063

PM7_Electronic_Energy_ev -54836.62487

PM7_Dipole_Debye 5.87339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.684

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 434.69

PM7_COSMO_Volue_cubic_ang 528.7

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 9.684

PM7_Energy_Gap_ev 9.276

PM7_Global_Hardness_ev 4.638

PM7_Global_Softness_ev 0.21561017680034497

PM7_Chemical_Potential_ev -5.046

PM7_Electronigativity_ev 5.046

PM7_Back_Donation_Energy_ev -1.1595

PM7_Electrophilicity_ev 2.7449456662354463

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[[(3~{S})-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]tetrahydropyran-2-carboxylic acid

SMILES c1ccc(cc1)C(CCNC2C(C(C(C(O2)C(=O)O)O)O)O)Oc3ccc(cc3)C(F)(F)F

Canonical_SMILES OC(=O)[C@H]1O[C@@H](NCC[C@@H](c2ccccc2)Oc2ccc(cc2)C(F)(F)F)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C22H24F3NO7/c23-22(24,25)13-6-8-14(9-7-13)32-15(12-4-2-1-3-5-12)10-11-26-20-18(29)16(27)17(28)19(33-20)21(30)31/h1-9,15-20,26-29H,10-11H2,(H,30,31)/f/h30H

InChI_3D 1S/C22H24F3NO7/c23-22(24,25)13-6-8-14(9-7-13)32-15(12-4-2-1-3-5-12)10-11-26-20-18(29)16(27)17(28)19(33-20)21(30)31/h1-9,15-20,26-29H,10-11H2,(H,30,31)/t15-,16-,17-,18+,19-,20+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,19,20,10,11,12,21,16,15,17,14,18,13,22,31,32,33,23,28,27,29,24,26,30,25/E:(2,3)(4,5)(6,7)(8,9)(23,24,25)(30,31)/F:1,2,3,4,5,6,7,8,9,19,20,10,11,12,21,16,15,17,14,18,13,22,31,32,33,23,28,27,29,26,24,30,25/E:(2,3)(4,5)(6,7)(8,9)(23,24,25)/rA:57cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s13;s14;s15;s16;s17;;s19;s10s19;s11;s18s20;d13;s14s18;s13;s15;s16;s17;s12s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s23;s26;s27;s28;s29;/rC:3.5312,6.6562,0;2.7608,6.0186,0;4.4706,6.3132,0;2.9315,5.028,0;4.6413,5.3226,0;6.9973,1.9101,0;6.3975,.2821,0;6.0541,2.2577,0;5.4543,.6296,0;3.8726,4.675,0;7.1642,.9241,0;5.2778,1.6192,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.1842,2.7806,0;2.1987,2.6108,0;4.1697,2.9504,0;8.1026,.5784,0;1.2132,2.441,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;4.3394,1.9649,0;7.7568,-.3599,0;8.4483,1.5168,0;9.0409,.2327,0;3.4464,7.1489,0;2.2919,6.1922,0;4.8544,6.6336,0;2.5462,4.7093,0;5.111,5.1511,0;7.382,2.2295,0;6.4831,-.2105,0;5.9706,2.7506,0;5.0709,.3086,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.2691,2.2878,0;3.0993,3.2733,0;2.1138,3.1036,0;2.2836,2.1181,0;4.6624,3.0352,0;.8933,2.8253,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI186343_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186343_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186343_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186343_s0_p0.sdf

Formula	C₂₂H₂₄F₃NO₇
MW	471.43
InChIKey	GXZQMXPRYAFVRG-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	2.0883
PSA	128.48
MR	107.909
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-398.04359
PM7_Total_Energy_ev	-6676.41063
PM7_Electronic_Energy_ev	-54836.62487
PM7_Dipole_Debye	5.87339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.684
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	434.69
PM7_COSMO_Volue_cubic_ang	528.7
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	9.684
PM7_Energy_Gap_ev	9.276
PM7_Global_Hardness_ev	4.638
PM7_Global_Softness_ev	0.21561017680034497
PM7_Chemical_Potential_ev	-5.046
PM7_Electronigativity_ev	5.046
PM7_Back_Donation_Energy_ev	-1.1595
PM7_Electrophilicity_ev	2.7449456662354463
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[[(3~{S})-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(cc1)C(CCNC2C(C(C(C(O2)C(=O)O)O)O)O)Oc3ccc(cc3)C(F)(F)F
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](NCC[C@@H](c2ccccc2)Oc2ccc(cc2)C(F)(F)F)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C22H24F3NO7/c23-22(24,25)13-6-8-14(9-7-13)32-15(12-4-2-1-3-5-12)10-11-26-20-18(29)16(27)17(28)19(33-20)21(30)31/h1-9,15-20,26-29H,10-11H2,(H,30,31)/f/h30H
InChI_3D	1S/C22H24F3NO7/c23-22(24,25)13-6-8-14(9-7-13)32-15(12-4-2-1-3-5-12)10-11-26-20-18(29)16(27)17(28)19(33-20)21(30)31/h1-9,15-20,26-29H,10-11H2,(H,30,31)/t15-,16-,17-,18+,19-,20+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,19,20,10,11,12,21,16,15,17,14,18,13,22,31,32,33,23,28,27,29,24,26,30,25/E:(2,3)(4,5)(6,7)(8,9)(23,24,25)(30,31)/F:1,2,3,4,5,6,7,8,9,19,20,10,11,12,21,16,15,17,14,18,13,22,31,32,33,23,28,27,29,26,24,30,25/E:(2,3)(4,5)(6,7)(8,9)(23,24,25)/rA:57cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s13;s14;s15;s16;s17;;s19;s10s19;s11;s18s20;d13;s14s18;s13;s15;s16;s17;s12s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s23;s26;s27;s28;s29;/rC:3.5312,6.6562,0;2.7608,6.0186,0;4.4706,6.3132,0;2.9315,5.028,0;4.6413,5.3226,0;6.9973,1.9101,0;6.3975,.2821,0;6.0541,2.2577,0;5.4543,.6296,0;3.8726,4.675,0;7.1642,.9241,0;5.2778,1.6192,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.1842,2.7806,0;2.1987,2.6108,0;4.1697,2.9504,0;8.1026,.5784,0;1.2132,2.441,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;4.3394,1.9649,0;7.7568,-.3599,0;8.4483,1.5168,0;9.0409,.2327,0;3.4464,7.1489,0;2.2919,6.1922,0;4.8544,6.6336,0;2.5462,4.7093,0;5.111,5.1511,0;7.382,2.2295,0;6.4831,-.2105,0;5.9706,2.7506,0;5.0709,.3086,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.2691,2.2878,0;3.0993,3.2733,0;2.1138,3.1036,0;2.2836,2.1181,0;4.6624,3.0352,0;.8933,2.8253,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI186343_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186343_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186343_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186343_s0_p0.sdf