CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110321_p7 (11156)

Formula C₂₂H₂₈N₃O₃S

MW 414.54

InChIKey PRHVNAVSKKPZOY-YBHZYWBRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 2.5376

PSA 131.37

MR 121.432

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.78365

PM7_Total_Energy_ev -4694.94612

PM7_Electronic_Energy_ev -36982.17254

PM7_Dipole_Debye 24.57141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.72

PM7_LUMO_Energy_ev -3.651

PM7_COSMO_Area_square_ang 457.71

PM7_COSMO_Volue_cubic_ang 508.43

PM7_Electron_Affinity_ev 3.651

PM7_Ionization_Energy_ev 10.72

PM7_Energy_Gap_ev 7.069

PM7_Global_Hardness_ev 3.5345

PM7_Global_Softness_ev 0.2829254491441505

PM7_Chemical_Potential_ev -7.1855

PM7_Electronigativity_ev 7.1855

PM7_Back_Donation_Energy_ev -0.883625

PM7_Electrophilicity_ev 7.303919967463574

OPENEYE_Name [(1~{R},2~{S})-1-(2-ethylsulfanylethyl)-2-hydroxy-3-oxo-3-[4-[[(~{E})-3-phenylprop-2-enoyl]amino]anilino]propyl]ammonium

SMILES c1ccc(cc1)C=CC(=O)Nc2ccc(cc2)NC(=O)C(C(CCSCC)[NH3+])O

Canonical_SMILES CCSCC[C@H]([C@@H](C(=O)Nc1ccc(cc1)NC(=O)/C=C/c1ccccc1)O)[NH3+]

InChI 1/C22H27N3O3S/c1-2-29-15-14-19(23)21(27)22(28)25-18-11-9-17(10-12-18)24-20(26)13-8-16-6-4-3-5-7-16/h3-13,19,21,27H,2,14-15,23H2,1H3,(H,24,26)(H,25,28)/p+1/fC22H28N3O3S/h23-25H/q+1

InChI_3D 1S/C22H27N3O3S/c1-2-29-15-14-19(23)21(27)22(28)25-18-11-9-17(10-12-18)24-20(26)13-8-16-6-4-3-5-7-16/h3-13,19,21,27H,2,14-15,23H2,1H3,(H,24,26)(H,25,28)/p+1/b13-8+/t19-,21+/m1/s1

AuxInfo 1/1/N:17,19,1,2,3,4,5,13,6,7,8,9,14,18,20,10,11,12,22,15,21,16,23,24,25,26,28,27,29/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;s14;;;;s17;s18;s16;s18s21;s22;s11s15;s12s16;d15;d16;s21;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s25;s28;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5995,6.5079,0;.8645,6.5079,0;2.5995,7.5131,0;.8645,7.5131,0;0,2.0104,0;1.732,6.0104,0;1.732,8.0208,0;0,3.0104,0;.866,3.5104,0;.866,4.5104,0;2.5981,9.5208,0;2.5981,16.5208,0;2.5981,12.5208,0;2.5981,15.5208,0;2.5981,13.5208,0;2.5981,10.5208,0;2.5981,11.5208,0;3.5981,11.5208,0;1.732,5.0104,0;1.732,9.0208,0;0,5.0104,0;3.4641,9.0208,0;1.5981,10.5208,0;2.5981,14.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,6.2573,0;.4319,6.2573,0;3.0333,7.7618,0;.4308,7.7618,0;-.433,3.2604,0;1.299,3.2604,0;2.0981,16.5208,0;3.0981,16.5208,0;2.5981,17.0208,0;3.0981,12.5208,0;2.0981,12.5208,0;3.0981,15.5208,0;2.0981,15.5208,0;2.0981,13.5208,0;3.0981,13.5208,0;3.0981,10.5208,0;2.0981,11.5208,0;3.5981,12.0208,0;3.5981,11.0208,0;2.1651,4.7604,0;1.299,9.2708,0;1.3481,10.9538,0;4.0981,11.5208,0;

Duplicates CHEMBL110321_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110321_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110321_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110321_p7.sdf

Formula	C₂₂H₂₈N₃O₃S
MW	414.54
InChIKey	PRHVNAVSKKPZOY-YBHZYWBRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	2.5376
PSA	131.37
MR	121.432
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.78365
PM7_Total_Energy_ev	-4694.94612
PM7_Electronic_Energy_ev	-36982.17254
PM7_Dipole_Debye	24.57141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.72
PM7_LUMO_Energy_ev	-3.651
PM7_COSMO_Area_square_ang	457.71
PM7_COSMO_Volue_cubic_ang	508.43
PM7_Electron_Affinity_ev	3.651
PM7_Ionization_Energy_ev	10.72
PM7_Energy_Gap_ev	7.069
PM7_Global_Hardness_ev	3.5345
PM7_Global_Softness_ev	0.2829254491441505
PM7_Chemical_Potential_ev	-7.1855
PM7_Electronigativity_ev	7.1855
PM7_Back_Donation_Energy_ev	-0.883625
PM7_Electrophilicity_ev	7.303919967463574
OPENEYE_Name	[(1~{R},2~{S})-1-(2-ethylsulfanylethyl)-2-hydroxy-3-oxo-3-[4-[[(~{E})-3-phenylprop-2-enoyl]amino]anilino]propyl]ammonium
SMILES	c1ccc(cc1)C=CC(=O)Nc2ccc(cc2)NC(=O)C(C(CCSCC)[NH3+])O
Canonical_SMILES	CCSCC[C@H]([C@@H](C(=O)Nc1ccc(cc1)NC(=O)/C=C/c1ccccc1)O)[NH3+]
InChI	1/C22H27N3O3S/c1-2-29-15-14-19(23)21(27)22(28)25-18-11-9-17(10-12-18)24-20(26)13-8-16-6-4-3-5-7-16/h3-13,19,21,27H,2,14-15,23H2,1H3,(H,24,26)(H,25,28)/p+1/fC22H28N3O3S/h23-25H/q+1
InChI_3D	1S/C22H27N3O3S/c1-2-29-15-14-19(23)21(27)22(28)25-18-11-9-17(10-12-18)24-20(26)13-8-16-6-4-3-5-7-16/h3-13,19,21,27H,2,14-15,23H2,1H3,(H,24,26)(H,25,28)/p+1/b13-8+/t19-,21+/m1/s1
AuxInfo	1/1/N:17,19,1,2,3,4,5,13,6,7,8,9,14,18,20,10,11,12,22,15,21,16,23,24,25,26,28,27,29/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;s14;;;;s17;s18;s16;s18s21;s22;s11s15;s12s16;d15;d16;s21;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s25;s28;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5995,6.5079,0;.8645,6.5079,0;2.5995,7.5131,0;.8645,7.5131,0;0,2.0104,0;1.732,6.0104,0;1.732,8.0208,0;0,3.0104,0;.866,3.5104,0;.866,4.5104,0;2.5981,9.5208,0;2.5981,16.5208,0;2.5981,12.5208,0;2.5981,15.5208,0;2.5981,13.5208,0;2.5981,10.5208,0;2.5981,11.5208,0;3.5981,11.5208,0;1.732,5.0104,0;1.732,9.0208,0;0,5.0104,0;3.4641,9.0208,0;1.5981,10.5208,0;2.5981,14.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,6.2573,0;.4319,6.2573,0;3.0333,7.7618,0;.4308,7.7618,0;-.433,3.2604,0;1.299,3.2604,0;2.0981,16.5208,0;3.0981,16.5208,0;2.5981,17.0208,0;3.0981,12.5208,0;2.0981,12.5208,0;3.0981,15.5208,0;2.0981,15.5208,0;2.0981,13.5208,0;3.0981,13.5208,0;3.0981,10.5208,0;2.0981,11.5208,0;3.5981,12.0208,0;3.5981,11.0208,0;2.1651,4.7604,0;1.299,9.2708,0;1.3481,10.9538,0;4.0981,11.5208,0;
Duplicates	CHEMBL110321_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110321_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110321_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110321_p7.sdf