CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197351_p7 (2540220)

Formula C₂₅H₃₁ClN₂O₄S

MW 491.04

InChIKey ZBODECNZYYNPIT-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

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 4.97

logP 4.3846

PSA 120.48

MR 134.359

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.56721

PM7_Total_Energy_ev -5485.06527

PM7_Electronic_Energy_ev -50219.63192

PM7_Dipole_Debye 21.69815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.691

PM7_LUMO_Energy_ev -1.66

PM7_COSMO_Area_square_ang 491.19

PM7_COSMO_Volue_cubic_ang 590.4

PM7_Electron_Affinity_ev 1.66

PM7_Ionization_Energy_ev 7.691

PM7_Energy_Gap_ev 6.031

PM7_Global_Hardness_ev 3.0155

PM7_Global_Softness_ev 0.331619963521804

PM7_Chemical_Potential_ev -4.6755

PM7_Electronigativity_ev 4.6755

PM7_Back_Donation_Energy_ev -0.753875

PM7_Electrophilicity_ev 3.6246559857403415

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

SMILES c1cc(c(cc1c2ccsc2)Cl)C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-]

Canonical_SMILES CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1ccc(cc1Cl)c1ccsc1)C(=O)O)CC

InChI 1/C25H31ClN2O4S/c1-4-20(5-2)32-23-12-19(25(30)31)11-22(24(23)28-15(3)29)27-13-17-7-6-16(10-21(17)26)18-8-9-33-14-18/h6-10,12,14,20,22-24,27H,4-5,11,13H2,1-3H3,(H,28,29)(H,30,31)/f/h27-28H

InChI_3D 1S/C25H31ClN2O4S/c1-4-20(5-2)32-23-12-19(25(30)31)11-22(24(23)28-15(3)29)27-13-17-7-6-16(10-21(17)26)18-8-9-33-14-18/h6-10,12,14,20,22-24,27H,4-5,11,13H2,1-3H3,(H,28,29)(H,30,31)/p+1/t22-,23+,24+/m0/s1

AuxInfo 1/1/N:20,21,19,23,24,1,2,3,5,4,15,11,22,6,14,7,9,8,12,25,10,17,16,18,13,33,27,26,29,28,30,31,32/E:(1,2)(4,5)(30,31)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3d6s7;s2;s4d9;;d11;s12;;s12;s11;s15;s16s17;s14;;;s9;s20;s21;s23s24;s14s18;s17s22;d13;d14;s13;s16s25;s5s6;s10;s1;s2;s3;s4;s5;s6;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;3.1735,-1.515,0;;1.1797,-1.7281,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;2.7649,-2.4334,0;1.7659,-2.5446,0;7.3595,-3.1371,0;6.9121,-2.2428,0;7.4654,-1.4098,0;5.1949,-6.2512,0;5.9142,-2.1772,0;6.8033,-3.9745,0;5.3581,-3.0146,0;5.7998,-3.9174,0;5.3085,-7.2448,0;8.5288,-6.9045,0;10.1225,-3.2357,0;3.3552,-3.2406,0;8.9272,-5.9873,0;9.7241,-4.1529,0;9.3257,-5.0701,0;5.9986,-5.6561,0;3.9456,-4.0477,0;8.4634,-1.4724,0;4.2777,-5.8528,0;7.0206,-.5141,0;8.4084,-4.6717,0;.5008,1.5426,0;1.3594,-3.4583,0;2.7864,-.251,0;3.6707,-1.4619,0;-.2944,-.4041,0;.6823,-1.779,0;-.7821,1.1061,0;1.789,1.1056,0;7.8585,-3.1677,0;5.4562,-1.9767,0;6.0327,-1.6914,0;6.6877,-4.4609,0;4.9966,-2.6691,0;5.3199,-4.0577,0;4.8117,-7.3015,0;5.8053,-7.188,0;5.3653,-7.7415,0;8.9874,-7.1037,0;8.0702,-6.7053,0;8.3296,-7.3631,0;9.6639,-3.0365,0;10.5811,-3.4349,0;10.3217,-2.7771,0;3.7588,-2.9454,0;2.9517,-3.5357,0;8.4686,-5.7881,0;9.3858,-6.1865,0;10.1827,-4.3521,0;9.2655,-3.9537,0;9.7843,-5.2693,0;6.4572,-5.8553,0;3.542,-4.3429,0;4.2408,-4.4513,0;

Duplicates CHEMBL5197351_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197351_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197351_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197351_p7.sdf

Formula	C₂₅H₃₁ClN₂O₄S
MW	491.04
InChIKey	ZBODECNZYYNPIT-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
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	4.97
logP	4.3846
PSA	120.48
MR	134.359
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.56721
PM7_Total_Energy_ev	-5485.06527
PM7_Electronic_Energy_ev	-50219.63192
PM7_Dipole_Debye	21.69815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.691
PM7_LUMO_Energy_ev	-1.66
PM7_COSMO_Area_square_ang	491.19
PM7_COSMO_Volue_cubic_ang	590.4
PM7_Electron_Affinity_ev	1.66
PM7_Ionization_Energy_ev	7.691
PM7_Energy_Gap_ev	6.031
PM7_Global_Hardness_ev	3.0155
PM7_Global_Softness_ev	0.331619963521804
PM7_Chemical_Potential_ev	-4.6755
PM7_Electronigativity_ev	4.6755
PM7_Back_Donation_Energy_ev	-0.753875
PM7_Electrophilicity_ev	3.6246559857403415
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-[[2-chloro-4-(3-thienyl)phenyl]methylammonio]-3-(1-ethylpropoxy)cyclohexene-1-carboxylate
SMILES	c1cc(c(cc1c2ccsc2)Cl)C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-]
Canonical_SMILES	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1ccc(cc1Cl)c1ccsc1)C(=O)O)CC
InChI	1/C25H31ClN2O4S/c1-4-20(5-2)32-23-12-19(25(30)31)11-22(24(23)28-15(3)29)27-13-17-7-6-16(10-21(17)26)18-8-9-33-14-18/h6-10,12,14,20,22-24,27H,4-5,11,13H2,1-3H3,(H,28,29)(H,30,31)/f/h27-28H
InChI_3D	1S/C25H31ClN2O4S/c1-4-20(5-2)32-23-12-19(25(30)31)11-22(24(23)28-15(3)29)27-13-17-7-6-16(10-21(17)26)18-8-9-33-14-18/h6-10,12,14,20,22-24,27H,4-5,11,13H2,1-3H3,(H,28,29)(H,30,31)/p+1/t22-,23+,24+/m0/s1
AuxInfo	1/1/N:20,21,19,23,24,1,2,3,5,4,15,11,22,6,14,7,9,8,12,25,10,17,16,18,13,33,27,26,29,28,30,31,32/E:(1,2)(4,5)(30,31)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3d6s7;s2;s4d9;;d11;s12;;s12;s11;s15;s16s17;s14;;;s9;s20;s21;s23s24;s14s18;s17s22;d13;d14;s13;s16s25;s5s6;s10;s1;s2;s3;s4;s5;s6;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;3.1735,-1.515,0;;1.1797,-1.7281,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;2.7649,-2.4334,0;1.7659,-2.5446,0;7.3595,-3.1371,0;6.9121,-2.2428,0;7.4654,-1.4098,0;5.1949,-6.2512,0;5.9142,-2.1772,0;6.8033,-3.9745,0;5.3581,-3.0146,0;5.7998,-3.9174,0;5.3085,-7.2448,0;8.5288,-6.9045,0;10.1225,-3.2357,0;3.3552,-3.2406,0;8.9272,-5.9873,0;9.7241,-4.1529,0;9.3257,-5.0701,0;5.9986,-5.6561,0;3.9456,-4.0477,0;8.4634,-1.4724,0;4.2777,-5.8528,0;7.0206,-.5141,0;8.4084,-4.6717,0;.5008,1.5426,0;1.3594,-3.4583,0;2.7864,-.251,0;3.6707,-1.4619,0;-.2944,-.4041,0;.6823,-1.779,0;-.7821,1.1061,0;1.789,1.1056,0;7.8585,-3.1677,0;5.4562,-1.9767,0;6.0327,-1.6914,0;6.6877,-4.4609,0;4.9966,-2.6691,0;5.3199,-4.0577,0;4.8117,-7.3015,0;5.8053,-7.188,0;5.3653,-7.7415,0;8.9874,-7.1037,0;8.0702,-6.7053,0;8.3296,-7.3631,0;9.6639,-3.0365,0;10.5811,-3.4349,0;10.3217,-2.7771,0;3.7588,-2.9454,0;2.9517,-3.5357,0;8.4686,-5.7881,0;9.3858,-6.1865,0;10.1827,-4.3521,0;9.2655,-3.9537,0;9.7843,-5.2693,0;6.4572,-5.8553,0;3.542,-4.3429,0;4.2408,-4.4513,0;
Duplicates	CHEMBL5197351_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197351_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197351_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197351_p7.sdf