CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199263_p7 (2542224)

Formula C₂₅H₃₀F₂N₂O₄S

MW 492.58

InChIKey IVSIRMHVUHRRDQ-LKHHGCNMNA-N

Entry_Date 2023-10-01

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 4.57

logP 4.0094

PSA 120.48

MR 129.265

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.29761

PM7_Total_Energy_ev -6135.56465

PM7_Electronic_Energy_ev -53790.52076

PM7_Dipole_Debye 23.03803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.656

PM7_LUMO_Energy_ev -1.92

PM7_COSMO_Area_square_ang 490.88

PM7_COSMO_Volue_cubic_ang 578.57

PM7_Electron_Affinity_ev 1.92

PM7_Ionization_Energy_ev 7.656

PM7_Energy_Gap_ev 5.736

PM7_Global_Hardness_ev 2.868

PM7_Global_Softness_ev 0.3486750348675035

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -0.717

PM7_Electrophilicity_ev 3.9966778242677825

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

SMILES c1cc(sc1)c2cc(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)c1cccs1)C(=O)O)CC

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

InChI_3D 1S/C25H30F2N2O4S/c1-4-17(5-2)33-22-12-16(25(31)32)11-21(24(22)29-14(3)30)28-13-18-19(26)9-15(10-20(18)27)23-7-6-8-34-23/h6-10,12,17,21-22,24,28H,4-5,11,13H2,1-3H3,(H,29,30)(H,31,32)/p+1/t21-,22+,24+/m0/s1

AuxInfo 1/1/N:20,21,19,23,24,1,2,5,3,4,15,11,22,14,6,12,25,7,8,9,17,16,10,18,13,32,33,27,26,29,28,30,31,34/E:(1,2)(4,5)(9,10)(19,20)(26,27)(31,32)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3s4;;s3d7;d4s7;d2s6;;d11;s12;;s12;s11;s15;s16s17;s14;;;s7;s20;s21;s23s24;s14s18;s17s22;d13;d14;s13;s16s25;s8;s9;s5s10;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:;1.0015,0,0;3.1891,2.4678,0;3.7254,.8177,0;-.3065,.9518,0;2.9784,1.4902,0;4.8863,2.1071,0;4.1393,2.7797,0;4.6832,1.1227,0;1.3133,.9518,0;9.0302,.0014,0;8.1454,-.4647,0;8.1096,-1.4641,0;9.086,3.7934,0;7.2963,.0636,0;9.0662,1.0059,0;7.3323,1.0681,0;8.2175,1.5444,0;9.7573,4.5346,0;12.176,2.3815,0;11.333,-1.5287,0;5.8365,2.419,0;11.9652,1.4039,0;11.5437,-.5512,0;11.7545,.4264,0;9.3922,2.8415,0;6.7866,2.7308,0;8.9572,-1.9948,0;8.1084,4.0042,0;7.2262,-1.9327,0;10.7769,.6371,0;4.3457,3.7581,0;5.4264,.4536,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;2.8175,2.8024,0;3.6201,.3289,0;-.7821,1.1061,0;9.4536,-.2646,0;6.8073,.1675,0;7.1095,-.4002,0;9.2558,1.4686,0;6.8373,.998,0;7.9092,1.9381,0;10.1279,4.199,0;9.3867,4.8703,0;10.0929,4.9052,0;12.6647,2.2761,0;11.6872,2.4868,0;12.2813,2.8702,0;11.8217,-1.6341,0;10.8442,-1.4233,0;11.2276,-2.0175,0;5.9924,1.9439,0;5.6805,2.894,0;11.4764,1.5093,0;12.454,1.2985,0;12.0325,-.6565,0;11.055,-.4458,0;12.2432,.321,0;9.881,2.7361,0;6.6306,3.2059,0;7.2616,2.8868,0;

Duplicates CHEMBL5199263_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199263_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199263_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199263_p7.sdf

Formula	C₂₅H₃₀F₂N₂O₄S
MW	492.58
InChIKey	IVSIRMHVUHRRDQ-LKHHGCNMNA-N
Entry_Date	2023-10-01
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	4.57
logP	4.0094
PSA	120.48
MR	129.265
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.29761
PM7_Total_Energy_ev	-6135.56465
PM7_Electronic_Energy_ev	-53790.52076
PM7_Dipole_Debye	23.03803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.656
PM7_LUMO_Energy_ev	-1.92
PM7_COSMO_Area_square_ang	490.88
PM7_COSMO_Volue_cubic_ang	578.57
PM7_Electron_Affinity_ev	1.92
PM7_Ionization_Energy_ev	7.656
PM7_Energy_Gap_ev	5.736
PM7_Global_Hardness_ev	2.868
PM7_Global_Softness_ev	0.3486750348675035
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-0.717
PM7_Electrophilicity_ev	3.9966778242677825
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-[[2,6-difluoro-4-(2-thienyl)phenyl]methylammonio]-3-(1-ethylpropoxy)cyclohexene-1-carboxylate
SMILES	c1cc(sc1)c2cc(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)c1cccs1)C(=O)O)CC
InChI	1/C25H30F2N2O4S/c1-4-17(5-2)33-22-12-16(25(31)32)11-21(24(22)29-14(3)30)28-13-18-19(26)9-15(10-20(18)27)23-7-6-8-34-23/h6-10,12,17,21-22,24,28H,4-5,11,13H2,1-3H3,(H,29,30)(H,31,32)/f/h28-29H
InChI_3D	1S/C25H30F2N2O4S/c1-4-17(5-2)33-22-12-16(25(31)32)11-21(24(22)29-14(3)30)28-13-18-19(26)9-15(10-20(18)27)23-7-6-8-34-23/h6-10,12,17,21-22,24,28H,4-5,11,13H2,1-3H3,(H,29,30)(H,31,32)/p+1/t21-,22+,24+/m0/s1
AuxInfo	1/1/N:20,21,19,23,24,1,2,5,3,4,15,11,22,14,6,12,25,7,8,9,17,16,10,18,13,32,33,27,26,29,28,30,31,34/E:(1,2)(4,5)(9,10)(19,20)(26,27)(31,32)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3s4;;s3d7;d4s7;d2s6;;d11;s12;;s12;s11;s15;s16s17;s14;;;s7;s20;s21;s23s24;s14s18;s17s22;d13;d14;s13;s16s25;s8;s9;s5s10;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:;1.0015,0,0;3.1891,2.4678,0;3.7254,.8177,0;-.3065,.9518,0;2.9784,1.4902,0;4.8863,2.1071,0;4.1393,2.7797,0;4.6832,1.1227,0;1.3133,.9518,0;9.0302,.0014,0;8.1454,-.4647,0;8.1096,-1.4641,0;9.086,3.7934,0;7.2963,.0636,0;9.0662,1.0059,0;7.3323,1.0681,0;8.2175,1.5444,0;9.7573,4.5346,0;12.176,2.3815,0;11.333,-1.5287,0;5.8365,2.419,0;11.9652,1.4039,0;11.5437,-.5512,0;11.7545,.4264,0;9.3922,2.8415,0;6.7866,2.7308,0;8.9572,-1.9948,0;8.1084,4.0042,0;7.2262,-1.9327,0;10.7769,.6371,0;4.3457,3.7581,0;5.4264,.4536,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;2.8175,2.8024,0;3.6201,.3289,0;-.7821,1.1061,0;9.4536,-.2646,0;6.8073,.1675,0;7.1095,-.4002,0;9.2558,1.4686,0;6.8373,.998,0;7.9092,1.9381,0;10.1279,4.199,0;9.3867,4.8703,0;10.0929,4.9052,0;12.6647,2.2761,0;11.6872,2.4868,0;12.2813,2.8702,0;11.8217,-1.6341,0;10.8442,-1.4233,0;11.2276,-2.0175,0;5.9924,1.9439,0;5.6805,2.894,0;11.4764,1.5093,0;12.454,1.2985,0;12.0325,-.6565,0;11.055,-.4458,0;12.2432,.321,0;9.881,2.7361,0;6.6306,3.2059,0;7.2616,2.8868,0;
Duplicates	CHEMBL5199263_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199263_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199263_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199263_p7.sdf