CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110635_s0_t1 (11504)

Formula C₂₁H₂₇NO₃S

MW 373.51

InChIKey GLVADZNGHIEVLP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 3.9301

PSA 81.03

MR 112.205

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.22082

PM7_Total_Energy_ev -4192.60239

PM7_Electronic_Energy_ev -36149.21741

PM7_Dipole_Debye 0.92844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -0.601

PM7_COSMO_Area_square_ang 386.73

PM7_COSMO_Volue_cubic_ang 467.03

PM7_Electron_Affinity_ev 0.601

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -4.7715

PM7_Electronigativity_ev 4.7715

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 2.7295542800623425

OPENEYE_Name ethyl (3~{S},4~{S},5~{R},6~{Z})-4-ethyl-6-ethylidene-5-ethylsulfanylcarbonyl-2-phenyl-4,5-dihydro-3~{H}-pyridine-3-carboxylate

SMILES c1ccc(cc1)C2=NC(=CC)C(C(C2C(=O)OCC)CC)C(=O)SCC

Canonical_SMILES CCOC(=O)[C@@H]1C(=N/C(=CC)/[C@@H]([C@H]1CC)C(=O)SCC)c1ccccc1

InChI 1/C21H27NO3S/c1-5-15-17(21(24)26-8-4)16(6-2)22-19(14-12-10-9-11-13-14)18(15)20(23)25-7-3/h6,9-13,15,17-18H,5,7-8H2,1-4H3

InChI_3D 1S/C21H27NO3S/c1-5-15-17(21(24)26-8-4)16(6-2)22-19(14-12-10-9-11-13-14)18(15)20(23)25-7-3/h6,9-13,15,17-18H,5,7-8H2,1-4H3/b16-6-/t15-,17-,18+/m1/s1

AuxInfo 1/0/N:15,14,16,17,19,18,20,21,1,2,3,4,5,6,13,10,9,8,7,11,12,22,23,24,25,26/E:(10,11)(12,13)/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;s9;s8;s9;s8s9;;;;;w10s14;s13s15;s16;s17;d7s10;d11;d12;s11s20;s12s21;s1;s2;s3;s4;s5;s8;s9;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s20;s20;s21;s21;/rC:-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;-1.7439,3.0052,0;-2.607,1.5001,0;-1.735,2.0001,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-1.4629,-1.1481,0;1.8525,.6702,0;;2.3886,3.3732,0;1.7656,-2.1083,0;-1.499,-3.7936,0;3.3531,.7973,0;2.3856,2.3732,0;1.1236,-1.3417,0;-1.1588,-2.8533,0;3.1804,1.7823,0;0,2.0104,0;-2.4473,-1.3237,0;2.4945,-.0965,0;-.8186,-1.9129,0;2.1954,1.6096,0;-3.9128,3.2489,0;-2.6181,4.0053,0;-3.9116,1.7495,0;-1.3124,3.2578,0;-2.607,1.0001,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;2.149,-1.7873,0;1.3823,-2.4294,0;2.0866,-2.4917,0;-1.0288,-3.9637,0;-1.9692,-3.6235,0;-1.6691,-4.2638,0;2.8606,.7109,0;3.8456,.8836,0;3.4394,.3048,0;2.8179,2.1219,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.6886,-3.0234,0;-1.629,-2.6832,0;3.094,2.2747,0;3.6729,1.8686,0;

Duplicates CHEMBL110635_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110635_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110635_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110635_s0_t1.sdf

Formula	C₂₁H₂₇NO₃S
MW	373.51
InChIKey	GLVADZNGHIEVLP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	3.9301
PSA	81.03
MR	112.205
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.22082
PM7_Total_Energy_ev	-4192.60239
PM7_Electronic_Energy_ev	-36149.21741
PM7_Dipole_Debye	0.92844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-0.601
PM7_COSMO_Area_square_ang	386.73
PM7_COSMO_Volue_cubic_ang	467.03
PM7_Electron_Affinity_ev	0.601
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-4.7715
PM7_Electronigativity_ev	4.7715
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	2.7295542800623425
OPENEYE_Name	ethyl (3~{S},4~{S},5~{R},6~{Z})-4-ethyl-6-ethylidene-5-ethylsulfanylcarbonyl-2-phenyl-4,5-dihydro-3~{H}-pyridine-3-carboxylate
SMILES	c1ccc(cc1)C2=NC(=CC)C(C(C2C(=O)OCC)CC)C(=O)SCC
Canonical_SMILES	CCOC(=O)[C@@H]1C(=N/C(=CC)/[C@@H]([C@H]1CC)C(=O)SCC)c1ccccc1
InChI	1/C21H27NO3S/c1-5-15-17(21(24)26-8-4)16(6-2)22-19(14-12-10-9-11-13-14)18(15)20(23)25-7-3/h6,9-13,15,17-18H,5,7-8H2,1-4H3
InChI_3D	1S/C21H27NO3S/c1-5-15-17(21(24)26-8-4)16(6-2)22-19(14-12-10-9-11-13-14)18(15)20(23)25-7-3/h6,9-13,15,17-18H,5,7-8H2,1-4H3/b16-6-/t15-,17-,18+/m1/s1
AuxInfo	1/0/N:15,14,16,17,19,18,20,21,1,2,3,4,5,6,13,10,9,8,7,11,12,22,23,24,25,26/E:(10,11)(12,13)/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;s9;s8;s9;s8s9;;;;;w10s14;s13s15;s16;s17;d7s10;d11;d12;s11s20;s12s21;s1;s2;s3;s4;s5;s8;s9;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s20;s20;s21;s21;/rC:-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;-1.7439,3.0052,0;-2.607,1.5001,0;-1.735,2.0001,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-1.4629,-1.1481,0;1.8525,.6702,0;;2.3886,3.3732,0;1.7656,-2.1083,0;-1.499,-3.7936,0;3.3531,.7973,0;2.3856,2.3732,0;1.1236,-1.3417,0;-1.1588,-2.8533,0;3.1804,1.7823,0;0,2.0104,0;-2.4473,-1.3237,0;2.4945,-.0965,0;-.8186,-1.9129,0;2.1954,1.6096,0;-3.9128,3.2489,0;-2.6181,4.0053,0;-3.9116,1.7495,0;-1.3124,3.2578,0;-2.607,1.0001,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;2.149,-1.7873,0;1.3823,-2.4294,0;2.0866,-2.4917,0;-1.0288,-3.9637,0;-1.9692,-3.6235,0;-1.6691,-4.2638,0;2.8606,.7109,0;3.8456,.8836,0;3.4394,.3048,0;2.8179,2.1219,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.6886,-3.0234,0;-1.629,-2.6832,0;3.094,2.2747,0;3.6729,1.8686,0;
Duplicates	CHEMBL110635_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110635_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110635_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110635_s0_t1.sdf