CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186343_s0_p7 (100884)

Formula C₂₂H₂₄F₃NO₇

MW 471.43

InChIKey GXZQMXPRYAFVRG-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 60

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 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 0.6712

PSA 133.06

MR 109.167

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -368.684

PM7_Total_Energy_ev -6674.99739

PM7_Electronic_Energy_ev -55647.11819

PM7_Dipole_Debye 20.2263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.576

PM7_LUMO_Energy_ev -1.033

PM7_COSMO_Area_square_ang 419.19

PM7_COSMO_Volue_cubic_ang 519.74

PM7_Electron_Affinity_ev 1.033

PM7_Ionization_Energy_ev 8.576

PM7_Energy_Gap_ev 7.543

PM7_Global_Hardness_ev 3.7715

PM7_Global_Softness_ev 0.2651464934376243

PM7_Chemical_Potential_ev -4.8045

PM7_Electronigativity_ev 4.8045

PM7_Back_Donation_Energy_ev -0.942875

PM7_Electrophilicity_ev 3.0602174532679305

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]ammonio]tetrahydropyran-2-carboxylate

SMILES c1ccc(cc1)C(CC[NH2+]C2C(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]([NH2+]CC[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/h26H

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)/p+1/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:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;s29;s23;/rC:5.6678,2.9313,0;5.5008,3.9173,0;4.901,2.2893,0;4.5576,4.2648,0;3.9578,2.6368,0;.4345,6.8631,0;1.7679,7.9731,0;1.0776,6.0905,0;2.411,7.2005,0;3.7813,3.6263,0;.7829,7.8005,0;2.0691,6.2553,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.9046,4.3177,0;1.5589,3.3794,0;2.843,3.972,0;.1431,8.569,0;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;3.1887,4.9103,0;.9117,9.2088,0;-.6254,7.9293,0;-.4966,9.3376,0;6.1369,2.7584,0;5.8856,4.2366,0;4.9866,1.7966,0;4.4742,4.7578,0;3.5745,2.3157,0;-.0584,6.7789,0;1.9401,8.4425,0;.9033,5.6219,0;2.9035,7.2869,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.0775,4.7869,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;2.6701,3.5028,0;1.6824,2.2682,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;.744,2.6139,0;

Duplicates ChEBI186343_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186343_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186343_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186343_s0_p7.sdf

Formula	C₂₂H₂₄F₃NO₇
MW	471.43
InChIKey	GXZQMXPRYAFVRG-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	60
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	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	0.6712
PSA	133.06
MR	109.167
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-368.684
PM7_Total_Energy_ev	-6674.99739
PM7_Electronic_Energy_ev	-55647.11819
PM7_Dipole_Debye	20.2263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.576
PM7_LUMO_Energy_ev	-1.033
PM7_COSMO_Area_square_ang	419.19
PM7_COSMO_Volue_cubic_ang	519.74
PM7_Electron_Affinity_ev	1.033
PM7_Ionization_Energy_ev	8.576
PM7_Energy_Gap_ev	7.543
PM7_Global_Hardness_ev	3.7715
PM7_Global_Softness_ev	0.2651464934376243
PM7_Chemical_Potential_ev	-4.8045
PM7_Electronigativity_ev	4.8045
PM7_Back_Donation_Energy_ev	-0.942875
PM7_Electrophilicity_ev	3.0602174532679305
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]ammonio]tetrahydropyran-2-carboxylate
SMILES	c1ccc(cc1)C(CC[NH2+]C2C(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]([NH2+]CC[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/h26H
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)/p+1/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:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;s29;s23;/rC:5.6678,2.9313,0;5.5008,3.9173,0;4.901,2.2893,0;4.5576,4.2648,0;3.9578,2.6368,0;.4345,6.8631,0;1.7679,7.9731,0;1.0776,6.0905,0;2.411,7.2005,0;3.7813,3.6263,0;.7829,7.8005,0;2.0691,6.2553,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.9046,4.3177,0;1.5589,3.3794,0;2.843,3.972,0;.1431,8.569,0;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;3.1887,4.9103,0;.9117,9.2088,0;-.6254,7.9293,0;-.4966,9.3376,0;6.1369,2.7584,0;5.8856,4.2366,0;4.9866,1.7966,0;4.4742,4.7578,0;3.5745,2.3157,0;-.0584,6.7789,0;1.9401,8.4425,0;.9033,5.6219,0;2.9035,7.2869,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.0775,4.7869,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;2.6701,3.5028,0;1.6824,2.2682,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;.744,2.6139,0;
Duplicates	ChEBI186343_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186343_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186343_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186343_s0_p7.sdf