CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194874_p7 (2537523)

Formula C₂₅H₃₀F₂N₂O₄S

MW 492.58

InChIKey RYCGZJTVPJNNAA-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 4.0094

PSA 120.48

MR 129.265

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.91755

PM7_Total_Energy_ev -6135.50025

PM7_Electronic_Energy_ev -53822.31902

PM7_Dipole_Debye 23.23628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.64

PM7_LUMO_Energy_ev -1.79

PM7_COSMO_Area_square_ang 492.02

PM7_COSMO_Volue_cubic_ang 580.9

PM7_Electron_Affinity_ev 1.79

PM7_Ionization_Energy_ev 7.64

PM7_Energy_Gap_ev 5.85

PM7_Global_Hardness_ev 2.925

PM7_Global_Softness_ev 0.3418803418803419

PM7_Chemical_Potential_ev -4.715

PM7_Electronigativity_ev 4.715

PM7_Back_Donation_Energy_ev -0.73125

PM7_Electrophilicity_ev 3.800209401709402

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-5-[[2,6-difluoro-4-(3-thienyl)phenyl]methylammonio]-3-(1-ethylpropoxy)cyclohexene-1-carboxylate

SMILES c1cscc1c2cc(c(c(c2)F)C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-])F

Canonical_SMILES CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1c(F)cc(cc1F)c1ccsc1)C(=O)O)CC

InChI 1/C25H30F2N2O4S/c1-4-18(5-2)33-23-11-17(25(31)32)10-22(24(23)29-14(3)30)28-12-19-20(26)8-16(9-21(19)27)15-6-7-34-13-15/h6-9,11,13,18,22-24,28H,4-5,10,12H2,1-3H3,(H,29,30)(H,31,32)/f/h28-29H

InChI_3D 1S/C25H30F2N2O4S/c1-4-18(5-2)33-23-11-17(25(31)32)10-22(24(23)29-14(3)30)28-12-19-20(26)8-16(9-21(19)27)15-6-7-34-13-15/h6-9,11,13,18,22-24,28H,4-5,10,12H2,1-3H3,(H,29,30)(H,31,32)/p+1/t22-,23+,24+/m0/s1

AuxInfo 1/1/N:20,21,19,23,24,1,4,2,3,15,11,22,5,14,6,7,12,25,8,9,10,17,16,18,13,32,33,27,26,29,28,30,31,34/E:(1,2)(4,5)(8,9)(20,21)(26,27)(31,32)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d5;d2s3s6;;s2d8;d3s8;;d11;s12;;s12;s11;s15;s16s17;s14;;;s8;s20;s21;s23s24;s14s18;s17s22;d13;d14;s13;s16s25;s9;s10;s4s5;s1;s2;s3;s4;s5;s11;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;/rC:;2.5831,-.7078,0;1.1797,-1.7281,0;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;2.7649,-2.4334,0;3.1735,-1.515,0;1.7659,-2.5446,0;6.9275,-5.9323,0;6.6441,-4.9732,0;7.3351,-4.2503,0;4.2498,-8.6179,0;5.6733,-4.7335,0;6.233,-6.659,0;4.9787,-5.4602,0;5.2551,-6.4266,0;3.4168,-8.0647,0;7.4172,-9.8464,0;9.6303,-6.5144,0;3.3552,-3.2406,0;7.9705,-9.0134,0;9.077,-7.3474,0;8.5238,-8.1804,0;5.1455,-8.1732,0;3.9456,-4.0477,0;8.3066,-4.4872,0;4.1872,-9.616,0;7.0545,-3.2905,0;7.6908,-7.6272,0;4.1678,-1.4088,0;1.3594,-3.4583,0;.5008,1.5426,0;-.2944,-.4041,0;2.7864,-.251,0;.6823,-1.779,0;-.7821,1.1061,0;1.789,1.1056,0;7.4135,-6.05,0;5.2576,-4.4556,0;5.8752,-4.2761,0;6.0338,-7.1176,0;4.5296,-5.6799,0;4.758,-6.4804,0;3.1402,-8.4812,0;3.6934,-7.6482,0;3.0003,-7.788,0;7.8337,-10.1231,0;7.0007,-9.5698,0;7.1406,-10.2629,0;9.2138,-6.2378,0;10.0468,-6.7911,0;9.9069,-6.0979,0;2.9517,-3.5357,0;3.7588,-2.9454,0;7.554,-8.7368,0;8.387,-9.2901,0;9.4935,-7.6241,0;8.6605,-7.0708,0;8.9403,-8.4571,0;5.562,-8.4498,0;3.542,-4.3429,0;4.3492,-3.7525,0;

Duplicates CHEMBL5194874_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194874_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194874_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194874_p7.sdf

Formula	C₂₅H₃₀F₂N₂O₄S
MW	492.58
InChIKey	RYCGZJTVPJNNAA-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	4.0094
PSA	120.48
MR	129.265
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.91755
PM7_Total_Energy_ev	-6135.50025
PM7_Electronic_Energy_ev	-53822.31902
PM7_Dipole_Debye	23.23628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.64
PM7_LUMO_Energy_ev	-1.79
PM7_COSMO_Area_square_ang	492.02
PM7_COSMO_Volue_cubic_ang	580.9
PM7_Electron_Affinity_ev	1.79
PM7_Ionization_Energy_ev	7.64
PM7_Energy_Gap_ev	5.85
PM7_Global_Hardness_ev	2.925
PM7_Global_Softness_ev	0.3418803418803419
PM7_Chemical_Potential_ev	-4.715
PM7_Electronigativity_ev	4.715
PM7_Back_Donation_Energy_ev	-0.73125
PM7_Electrophilicity_ev	3.800209401709402
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-[[2,6-difluoro-4-(3-thienyl)phenyl]methylammonio]-3-(1-ethylpropoxy)cyclohexene-1-carboxylate
SMILES	c1cscc1c2cc(c(c(c2)F)C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-])F
Canonical_SMILES	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1c(F)cc(cc1F)c1ccsc1)C(=O)O)CC
InChI	1/C25H30F2N2O4S/c1-4-18(5-2)33-23-11-17(25(31)32)10-22(24(23)29-14(3)30)28-12-19-20(26)8-16(9-21(19)27)15-6-7-34-13-15/h6-9,11,13,18,22-24,28H,4-5,10,12H2,1-3H3,(H,29,30)(H,31,32)/f/h28-29H
InChI_3D	1S/C25H30F2N2O4S/c1-4-18(5-2)33-23-11-17(25(31)32)10-22(24(23)29-14(3)30)28-12-19-20(26)8-16(9-21(19)27)15-6-7-34-13-15/h6-9,11,13,18,22-24,28H,4-5,10,12H2,1-3H3,(H,29,30)(H,31,32)/p+1/t22-,23+,24+/m0/s1
AuxInfo	1/1/N:20,21,19,23,24,1,4,2,3,15,11,22,5,14,6,7,12,25,8,9,10,17,16,18,13,32,33,27,26,29,28,30,31,34/E:(1,2)(4,5)(8,9)(20,21)(26,27)(31,32)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d5;d2s3s6;;s2d8;d3s8;;d11;s12;;s12;s11;s15;s16s17;s14;;;s8;s20;s21;s23s24;s14s18;s17s22;d13;d14;s13;s16s25;s9;s10;s4s5;s1;s2;s3;s4;s5;s11;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;/rC:;2.5831,-.7078,0;1.1797,-1.7281,0;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;2.7649,-2.4334,0;3.1735,-1.515,0;1.7659,-2.5446,0;6.9275,-5.9323,0;6.6441,-4.9732,0;7.3351,-4.2503,0;4.2498,-8.6179,0;5.6733,-4.7335,0;6.233,-6.659,0;4.9787,-5.4602,0;5.2551,-6.4266,0;3.4168,-8.0647,0;7.4172,-9.8464,0;9.6303,-6.5144,0;3.3552,-3.2406,0;7.9705,-9.0134,0;9.077,-7.3474,0;8.5238,-8.1804,0;5.1455,-8.1732,0;3.9456,-4.0477,0;8.3066,-4.4872,0;4.1872,-9.616,0;7.0545,-3.2905,0;7.6908,-7.6272,0;4.1678,-1.4088,0;1.3594,-3.4583,0;.5008,1.5426,0;-.2944,-.4041,0;2.7864,-.251,0;.6823,-1.779,0;-.7821,1.1061,0;1.789,1.1056,0;7.4135,-6.05,0;5.2576,-4.4556,0;5.8752,-4.2761,0;6.0338,-7.1176,0;4.5296,-5.6799,0;4.758,-6.4804,0;3.1402,-8.4812,0;3.6934,-7.6482,0;3.0003,-7.788,0;7.8337,-10.1231,0;7.0007,-9.5698,0;7.1406,-10.2629,0;9.2138,-6.2378,0;10.0468,-6.7911,0;9.9069,-6.0979,0;2.9517,-3.5357,0;3.7588,-2.9454,0;7.554,-8.7368,0;8.387,-9.2901,0;9.4935,-7.6241,0;8.6605,-7.0708,0;8.9403,-8.4571,0;5.562,-8.4498,0;3.542,-4.3429,0;4.3492,-3.7525,0;
Duplicates	CHEMBL5194874_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194874_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194874_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194874_p7.sdf