CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109081_s0_t1 (9735)

Formula C₂₁H₂₇NO₄S

MW 389.51

InChIKey ZHJZUNZCGFUNIY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.3106

PSA 90.26

MR 113.29

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.6953

PM7_Total_Energy_ev -4487.51765

PM7_Electronic_Energy_ev -38188.58696

PM7_Dipole_Debye 2.62029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 403.2

PM7_COSMO_Volue_cubic_ang 488.53

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -4.9795

PM7_Electronigativity_ev 4.9795

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 3.06911997153113

OPENEYE_Name ethyl (3~{S},4~{S})-4-ethyl-5-(2-methoxyethylsulfanylcarbonyl)-6-methyl-2-phenyl-3,4-dihydropyridine-3-carboxylate

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

Canonical_SMILES COCCSC(=O)C1=C(C)N=C([C@H]([C@@H]1CC)C(=O)OCC)c1ccccc1

InChI 1/C21H27NO4S/c1-5-16-17(21(24)27-13-12-25-4)14(3)22-19(15-10-8-7-9-11-15)18(16)20(23)26-6-2/h7-11,16,18H,5-6,12-13H2,1-4H3

InChI_3D 1S/C21H27NO4S/c1-5-16-17(21(24)27-13-12-25-4)14(3)22-19(15-10-8-7-9-11-15)18(16)20(23)26-6-2/h7-11,16,18H,5-6,12-13H2,1-4H3/t16-,18+/m1/s1

AuxInfo 1/0/N:15,16,14,17,18,19,1,2,3,4,5,20,21,10,6,13,9,8,7,11,12,22,23,24,26,25,27/E:(8,9)(10,11)/rA:54cCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;d9;s8;s9;s8s9;s10;;;;s13s15;s16;;s20;d7s10;d11;d12;s11s19;s17s20;s12s21;s1;s2;s3;s4;s5;s8;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:4.1296,3.3733,0;4.1296,2.3733,0;3.2665,3.8784,0;3.2576,1.8732,0;2.3945,3.3783,0;2.3856,2.3732,0;.8675,1.5027,0;.8675,.4975,0;-.8675,.4975,0;-.8675,1.5027,0;1.8525,.6702,0;-1.7328,-.0038,0;;-1.735,2.0001,0;1.7656,-2.1083,0;4.4645,.2489,0;-5.1925,-3.0088,0;1.1236,-1.3417,0;3.4795,.0762,0;-3.4619,-2.0063,0;-2.5966,-1.505,0;0,2.0104,0;2.1954,1.6096,0;-2.5995,.495,0;2.4945,-.0965,0;-4.3272,-2.5075,0;-1.7313,-1.0038,0;4.5634,3.622,0;4.5622,2.1226,0;3.2687,4.3784,0;3.2576,1.3732,0;1.963,3.6309,0;1.0376,.0273,0;-.321,-.3833,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.3823,-2.4294,0;2.0867,-2.4917,0;2.149,-1.7873,0;4.5508,-.2436,0;4.957,.3353,0;4.3781,.7414,0;-4.9419,-3.4414,0;-5.4432,-2.5761,0;-5.6252,-3.2594,0;.7402,-1.6627,0;1.5069,-1.0206,0;3.5658,-.4163,0;3.3931,.5687,0;-3.2113,-2.4389,0;-3.7126,-1.5736,0;-2.8473,-1.0724,0;-2.346,-1.9377,0;

Duplicates CHEMBL109081_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109081_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109081_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109081_s0_t1.sdf

Formula	C₂₁H₂₇NO₄S
MW	389.51
InChIKey	ZHJZUNZCGFUNIY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.3106
PSA	90.26
MR	113.29
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.6953
PM7_Total_Energy_ev	-4487.51765
PM7_Electronic_Energy_ev	-38188.58696
PM7_Dipole_Debye	2.62029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	403.2
PM7_COSMO_Volue_cubic_ang	488.53
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-4.9795
PM7_Electronigativity_ev	4.9795
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	3.06911997153113
OPENEYE_Name	ethyl (3~{S},4~{S})-4-ethyl-5-(2-methoxyethylsulfanylcarbonyl)-6-methyl-2-phenyl-3,4-dihydropyridine-3-carboxylate
SMILES	c1ccc(cc1)C2=NC(=C(C(C2C(=O)OCC)CC)C(=O)SCCOC)C
Canonical_SMILES	COCCSC(=O)C1=C(C)N=C([C@H]([C@@H]1CC)C(=O)OCC)c1ccccc1
InChI	1/C21H27NO4S/c1-5-16-17(21(24)27-13-12-25-4)14(3)22-19(15-10-8-7-9-11-15)18(16)20(23)26-6-2/h7-11,16,18H,5-6,12-13H2,1-4H3
InChI_3D	1S/C21H27NO4S/c1-5-16-17(21(24)27-13-12-25-4)14(3)22-19(15-10-8-7-9-11-15)18(16)20(23)26-6-2/h7-11,16,18H,5-6,12-13H2,1-4H3/t16-,18+/m1/s1
AuxInfo	1/0/N:15,16,14,17,18,19,1,2,3,4,5,20,21,10,6,13,9,8,7,11,12,22,23,24,26,25,27/E:(8,9)(10,11)/rA:54cCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;d9;s8;s9;s8s9;s10;;;;s13s15;s16;;s20;d7s10;d11;d12;s11s19;s17s20;s12s21;s1;s2;s3;s4;s5;s8;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:4.1296,3.3733,0;4.1296,2.3733,0;3.2665,3.8784,0;3.2576,1.8732,0;2.3945,3.3783,0;2.3856,2.3732,0;.8675,1.5027,0;.8675,.4975,0;-.8675,.4975,0;-.8675,1.5027,0;1.8525,.6702,0;-1.7328,-.0038,0;;-1.735,2.0001,0;1.7656,-2.1083,0;4.4645,.2489,0;-5.1925,-3.0088,0;1.1236,-1.3417,0;3.4795,.0762,0;-3.4619,-2.0063,0;-2.5966,-1.505,0;0,2.0104,0;2.1954,1.6096,0;-2.5995,.495,0;2.4945,-.0965,0;-4.3272,-2.5075,0;-1.7313,-1.0038,0;4.5634,3.622,0;4.5622,2.1226,0;3.2687,4.3784,0;3.2576,1.3732,0;1.963,3.6309,0;1.0376,.0273,0;-.321,-.3833,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.3823,-2.4294,0;2.0867,-2.4917,0;2.149,-1.7873,0;4.5508,-.2436,0;4.957,.3353,0;4.3781,.7414,0;-4.9419,-3.4414,0;-5.4432,-2.5761,0;-5.6252,-3.2594,0;.7402,-1.6627,0;1.5069,-1.0206,0;3.5658,-.4163,0;3.3931,.5687,0;-3.2113,-2.4389,0;-3.7126,-1.5736,0;-2.8473,-1.0724,0;-2.346,-1.9377,0;
Duplicates	CHEMBL109081_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109081_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109081_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109081_s0_t1.sdf