CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108801_s0_t1 (9431)

Formula C₂₀H₂₅NO₃S

MW 359.48

InChIKey RRUQTGYPHPWGPH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

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 4.22

logP 3.6841

PSA 81.03

MR 107.398

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.76934

PM7_Total_Energy_ev -4042.93556

PM7_Electronic_Energy_ev -33964.6837

PM7_Dipole_Debye 1.62271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.116

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 371.5

PM7_COSMO_Volue_cubic_ang 452.58

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 9.116

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -5.0515

PM7_Electronigativity_ev 5.0515

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 3.139088725550498

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

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

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

InChI 1/C20H25NO3S/c1-5-15-16(20(23)25-7-3)13(4)21-18(14-11-9-8-10-12-14)17(15)19(22)24-6-2/h8-12,15,17H,5-7H2,1-4H3

InChI_3D 1S/C20H25NO3S/c1-5-15-16(20(23)25-7-3)13(4)21-18(14-11-9-8-10-12-14)17(15)19(22)24-6-2/h8-12,15,17H,5-7H2,1-4H3/t15-,17+/m1/s1

AuxInfo 1/0/N:15,16,17,14,18,19,20,1,2,3,4,5,10,6,13,9,8,7,11,12,21,22,23,24,25/E:(9,10)(11,12)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;d9;s8;s9;s8s9;s10;;;;s13s15;s16;s17;d7s10;d11;d12;s11s19;s12s20;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;/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;-4.3301,-.5075,0;1.1236,-1.3417,0;3.4795,.0762,0;-3.4648,-.0063,0;0,2.0104,0;2.1954,1.6096,0;-1.7313,-1.0038,0;2.4945,-.0965,0;-2.5995,.495,0;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;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;.7402,-1.6627,0;1.5069,-1.0206,0;3.5658,-.4163,0;3.3931,.5687,0;-3.2142,-.4389,0;-3.7155,.4264,0;

Duplicates CHEMBL108801_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108801_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108801_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108801_s0_t1.sdf

Formula	C₂₀H₂₅NO₃S
MW	359.48
InChIKey	RRUQTGYPHPWGPH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
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	4.22
logP	3.6841
PSA	81.03
MR	107.398
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.76934
PM7_Total_Energy_ev	-4042.93556
PM7_Electronic_Energy_ev	-33964.6837
PM7_Dipole_Debye	1.62271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.116
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	371.5
PM7_COSMO_Volue_cubic_ang	452.58
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	9.116
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-5.0515
PM7_Electronigativity_ev	5.0515
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	3.139088725550498
OPENEYE_Name	ethyl (3~{S},4~{S})-4-ethyl-5-ethylsulfanylcarbonyl-6-methyl-2-phenyl-3,4-dihydropyridine-3-carboxylate
SMILES	c1ccc(cc1)C2=NC(=C(C(C2C(=O)OCC)CC)C(=O)SCC)C
Canonical_SMILES	CCOC(=O)[C@@H]1C(=NC(=C([C@H]1CC)C(=O)SCC)C)c1ccccc1
InChI	1/C20H25NO3S/c1-5-15-16(20(23)25-7-3)13(4)21-18(14-11-9-8-10-12-14)17(15)19(22)24-6-2/h8-12,15,17H,5-7H2,1-4H3
InChI_3D	1S/C20H25NO3S/c1-5-15-16(20(23)25-7-3)13(4)21-18(14-11-9-8-10-12-14)17(15)19(22)24-6-2/h8-12,15,17H,5-7H2,1-4H3/t15-,17+/m1/s1
AuxInfo	1/0/N:15,16,17,14,18,19,20,1,2,3,4,5,10,6,13,9,8,7,11,12,21,22,23,24,25/E:(9,10)(11,12)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;d9;s8;s9;s8s9;s10;;;;s13s15;s16;s17;d7s10;d11;d12;s11s19;s12s20;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;/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;-4.3301,-.5075,0;1.1236,-1.3417,0;3.4795,.0762,0;-3.4648,-.0063,0;0,2.0104,0;2.1954,1.6096,0;-1.7313,-1.0038,0;2.4945,-.0965,0;-2.5995,.495,0;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;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;.7402,-1.6627,0;1.5069,-1.0206,0;3.5658,-.4163,0;3.3931,.5687,0;-3.2142,-.4389,0;-3.7155,.4264,0;
Duplicates	CHEMBL108801_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108801_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108801_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108801_s0_t1.sdf