CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187363_s0_p7_t0 (2529270)

Formula C₂₈H₂₇F₃N₂O₅

MW 528.53

InChIKey DYESZMWZLOVLIR-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 2.67

logP 3.9164

PSA 105.49

MR 137.106

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.4025

PM7_Total_Energy_ev -7048.35223

PM7_Electronic_Energy_ev -59903.02633

PM7_Dipole_Debye 12.11077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -1.975

PM7_COSMO_Area_square_ang 516.01

PM7_COSMO_Volue_cubic_ang 602.82

PM7_Electron_Affinity_ev 1.975

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 7.078

PM7_Global_Hardness_ev 3.539

PM7_Global_Softness_ev 0.2825656965244419

PM7_Chemical_Potential_ev -5.514

PM7_Electronigativity_ev 5.514

PM7_Back_Donation_Energy_ev -0.88475

PM7_Electrophilicity_ev 4.295591410002825

OPENEYE_Name (2~{R})-2-[[6-[(~{E})-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]vinyl]-5-(trifluoromethyl)-2-pyridyl]methylammonio]-3-hydroxy-2-methyl-propanoate

SMILES c1cc(c(c(c1)C=Cc2c(ccc(n2)C[NH2+]C(C(=O)[O-])(C)CO)C(F)(F)F)C)c3ccc4c(c3)OCCO4

Canonical_SMILES OC[C@](C(=O)O)([NH2+]Cc1ccc(c(n1)/C=C/c1cccc(c1C)c1ccc2c(c1)OCCO2)C(F)(F)F)C

InChI 1/C28H27F3N2O5/c1-17-18(4-3-5-21(17)19-7-11-24-25(14-19)38-13-12-37-24)6-10-23-22(28(29,30)31)9-8-20(33-23)15-32-27(2,16-34)26(35)36/h3-11,14,32,34H,12-13,15-16H2,1-2H3,(H,35,36)/f/h32H

InChI_3D 1S/C28H27F3N2O5/c1-17-18(4-3-5-21(17)19-7-11-24-25(14-19)38-13-12-37-24)6-10-23-22(28(29,30)31)9-8-20(33-23)15-32-27(2,16-34)26(35)36/h3-11,14,32,34H,12-13,15-16H2,1-2H3,(H,35,36)/p+1/b10-6+/t27-/m1/s1

AuxInfo 1/1/N:23,24,1,4,2,18,3,7,5,19,6,21,22,8,25,26,13,11,9,17,10,12,16,14,15,20,28,27,36,37,38,30,29,35,31,34,32,33/E:(29,30,31)(35,36)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;d5;;s3d8;s2s9;d4;s5;d10s11;s6;s8d14;d12;s7;s11;s16w18;;;s21;s13;;s17;;s12;s20s24s26;s16d17;s25s28;d20;s14s21;s15s22;s20;s26;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s35;s30;/rC:4.3405,3.4873,0;4.3493,4.4873,0;4.372,7.2413,0;3.473,2.9899,0;;4.3852,8.2467,0;-.8675,.4975,0;2.636,7.2541,0;3.4973,6.7449,0;3.4818,4.995,0;2.6054,3.4976,0;.8675,.4975,0;2.6054,4.5027,0;3.5153,8.7509,0;2.6399,8.2557,0;.8675,1.5027,0;-.8675,1.5027,0;1.7379,3.0001,0;1.735,2.0001,0;-4.3375,3.4925,0;2.6595,10.2633,0;1.7842,9.7681,0;1.7424,5.0078,0;-3.9674,2.1275,0;-1.735,2.0001,0;-2.9725,3.8625,0;2.3818,-.3797,0;-3.47,2.995,0;0,2.0104,0;-2.6025,2.4976,0;-4.3404,4.4925,0;3.5288,9.7537,0;1.7783,8.7633,0;-5.202,2.9899,0;-2.4751,4.73,0;2.883,.4856,0;1.8805,-1.245,0;3.2471,-.881,0;4.7721,3.2347,0;4.7842,4.7341,0;4.8024,6.9868,0;3.4708,2.4899,0;0,-.5,0;4.8201,8.4935,0;-1.3001,.2469,0;2.2012,7.0071,0;1.3057,3.2514,0;2.1673,1.7489,0;2.9837,10.644,0;2.3412,10.6489,0;1.6169,10.2393,0;1.2912,9.6846,0;1.9949,5.4394,0;1.4898,4.5763,0;1.3109,5.2604,0;-3.5337,1.8788,0;-4.4012,2.3763,0;-4.2162,1.6938,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-3.4063,4.1112,0;-2.5388,3.6138,0;-2.8512,2.0638,0;-2.7264,5.1623,0;-2.3538,2.9313,0;

Duplicates CHEMBL5187363_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187363_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187363_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187363_s0_p7_t0.sdf

Formula	C₂₈H₂₇F₃N₂O₅
MW	528.53
InChIKey	DYESZMWZLOVLIR-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	2.67
logP	3.9164
PSA	105.49
MR	137.106
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.4025
PM7_Total_Energy_ev	-7048.35223
PM7_Electronic_Energy_ev	-59903.02633
PM7_Dipole_Debye	12.11077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-1.975
PM7_COSMO_Area_square_ang	516.01
PM7_COSMO_Volue_cubic_ang	602.82
PM7_Electron_Affinity_ev	1.975
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	7.078
PM7_Global_Hardness_ev	3.539
PM7_Global_Softness_ev	0.2825656965244419
PM7_Chemical_Potential_ev	-5.514
PM7_Electronigativity_ev	5.514
PM7_Back_Donation_Energy_ev	-0.88475
PM7_Electrophilicity_ev	4.295591410002825
OPENEYE_Name	(2~{R})-2-[[6-[(~{E})-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]vinyl]-5-(trifluoromethyl)-2-pyridyl]methylammonio]-3-hydroxy-2-methyl-propanoate
SMILES	c1cc(c(c(c1)C=Cc2c(ccc(n2)C[NH2+]C(C(=O)[O-])(C)CO)C(F)(F)F)C)c3ccc4c(c3)OCCO4
Canonical_SMILES	OC[C@](C(=O)O)([NH2+]Cc1ccc(c(n1)/C=C/c1cccc(c1C)c1ccc2c(c1)OCCO2)C(F)(F)F)C
InChI	1/C28H27F3N2O5/c1-17-18(4-3-5-21(17)19-7-11-24-25(14-19)38-13-12-37-24)6-10-23-22(28(29,30)31)9-8-20(33-23)15-32-27(2,16-34)26(35)36/h3-11,14,32,34H,12-13,15-16H2,1-2H3,(H,35,36)/f/h32H
InChI_3D	1S/C28H27F3N2O5/c1-17-18(4-3-5-21(17)19-7-11-24-25(14-19)38-13-12-37-24)6-10-23-22(28(29,30)31)9-8-20(33-23)15-32-27(2,16-34)26(35)36/h3-11,14,32,34H,12-13,15-16H2,1-2H3,(H,35,36)/p+1/b10-6+/t27-/m1/s1
AuxInfo	1/1/N:23,24,1,4,2,18,3,7,5,19,6,21,22,8,25,26,13,11,9,17,10,12,16,14,15,20,28,27,36,37,38,30,29,35,31,34,32,33/E:(29,30,31)(35,36)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;d5;;s3d8;s2s9;d4;s5;d10s11;s6;s8d14;d12;s7;s11;s16w18;;;s21;s13;;s17;;s12;s20s24s26;s16d17;s25s28;d20;s14s21;s15s22;s20;s26;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s35;s30;/rC:4.3405,3.4873,0;4.3493,4.4873,0;4.372,7.2413,0;3.473,2.9899,0;;4.3852,8.2467,0;-.8675,.4975,0;2.636,7.2541,0;3.4973,6.7449,0;3.4818,4.995,0;2.6054,3.4976,0;.8675,.4975,0;2.6054,4.5027,0;3.5153,8.7509,0;2.6399,8.2557,0;.8675,1.5027,0;-.8675,1.5027,0;1.7379,3.0001,0;1.735,2.0001,0;-4.3375,3.4925,0;2.6595,10.2633,0;1.7842,9.7681,0;1.7424,5.0078,0;-3.9674,2.1275,0;-1.735,2.0001,0;-2.9725,3.8625,0;2.3818,-.3797,0;-3.47,2.995,0;0,2.0104,0;-2.6025,2.4976,0;-4.3404,4.4925,0;3.5288,9.7537,0;1.7783,8.7633,0;-5.202,2.9899,0;-2.4751,4.73,0;2.883,.4856,0;1.8805,-1.245,0;3.2471,-.881,0;4.7721,3.2347,0;4.7842,4.7341,0;4.8024,6.9868,0;3.4708,2.4899,0;0,-.5,0;4.8201,8.4935,0;-1.3001,.2469,0;2.2012,7.0071,0;1.3057,3.2514,0;2.1673,1.7489,0;2.9837,10.644,0;2.3412,10.6489,0;1.6169,10.2393,0;1.2912,9.6846,0;1.9949,5.4394,0;1.4898,4.5763,0;1.3109,5.2604,0;-3.5337,1.8788,0;-4.4012,2.3763,0;-4.2162,1.6938,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-3.4063,4.1112,0;-2.5388,3.6138,0;-2.8512,2.0638,0;-2.7264,5.1623,0;-2.3538,2.9313,0;
Duplicates	CHEMBL5187363_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187363_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187363_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187363_s0_p7_t0.sdf