CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108501 (9100)

Formula C₂₁H₂₅NO₄S

MW 387.49

InChIKey IYJJYEFTXABCDP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 3.9158

PSA 101.79

MR 109.06

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.01229

PM7_Total_Energy_ev -4461.2158

PM7_Electronic_Energy_ev -37640.80997

PM7_Dipole_Debye 3.02383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 398.86

PM7_COSMO_Volue_cubic_ang 477.47

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 8.569

PM7_Global_Hardness_ev 4.2845

PM7_Global_Softness_ev 0.2333994631812347

PM7_Chemical_Potential_ev -5.0115

PM7_Electronigativity_ev 5.0115

PM7_Back_Donation_Energy_ev -1.071125

PM7_Electrophilicity_ev 2.9309291924378575

OPENEYE_Name 2-hydroxyethyl 4,6-diethyl-5-ethylsulfanylcarbonyl-2-phenyl-pyridine-3-carboxylate

SMILES c1ccc(cc1)c2c(c(c(c(n2)CC)C(=O)SCC)CC)C(=O)OCCO

Canonical_SMILES OCCOC(=O)c1c(nc(c(c1CC)C(=O)SCC)CC)c1ccccc1

InChI 1/C21H25NO4S/c1-4-15-17(21(25)27-6-3)16(5-2)22-19(14-10-8-7-9-11-14)18(15)20(24)26-13-12-23/h7-11,23H,4-6,12-13H2,1-3H3

InChI_3D 1S/C21H25NO4S/c1-4-15-17(21(25)27-6-3)16(5-2)22-19(14-10-8-7-9-11-14)18(15)20(24)26-13-12-23/h7-11,23H,4-6,12-13H2,1-3H3

AuxInfo 1/0/N:14,15,16,17,18,21,1,2,3,4,5,19,20,6,9,11,8,7,10,12,13,22,25,23,24,26,27/E:(8,9)(10,11)/rA:52nCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s6s7;d8;s7;s8;;;;s9s14;s11s15;;s19;s16;d10s11;d12;d13;s19;s12s20;s13s21;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:-4.1296,3.3733,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-2.3856,2.3732,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,-2,0;2.6025,2.4976,0;4.3301,-.5075,0;0,-1,0;1.735,2.0001,0;-3.4619,-2.0063,0;-2.5966,-1.505,0;3.4648,-.0063,0;0,2.0104,0;-2.5995,.495,0;1.7313,-1.0038,0;-4.3272,-2.5075,0;-1.7313,-1.0038,0;2.5995,.495,0;-4.5634,3.622,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-1.963,3.6309,0;-3.2576,1.3732,0;.5,-2,0;-.5,-2,0;0,-2.5,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-.5,-1,0;.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;-3.2113,-2.4389,0;-3.7126,-1.5736,0;-2.8473,-1.0724,0;-2.346,-1.9377,0;3.2142,-.4389,0;3.7155,.4264,0;-4.3265,-3.0075,0;

Duplicates CHEMBL108501

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108501.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108501.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108501.sdf

Formula	C₂₁H₂₅NO₄S
MW	387.49
InChIKey	IYJJYEFTXABCDP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	3.9158
PSA	101.79
MR	109.06
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.01229
PM7_Total_Energy_ev	-4461.2158
PM7_Electronic_Energy_ev	-37640.80997
PM7_Dipole_Debye	3.02383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	398.86
PM7_COSMO_Volue_cubic_ang	477.47
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	8.569
PM7_Global_Hardness_ev	4.2845
PM7_Global_Softness_ev	0.2333994631812347
PM7_Chemical_Potential_ev	-5.0115
PM7_Electronigativity_ev	5.0115
PM7_Back_Donation_Energy_ev	-1.071125
PM7_Electrophilicity_ev	2.9309291924378575
OPENEYE_Name	2-hydroxyethyl 4,6-diethyl-5-ethylsulfanylcarbonyl-2-phenyl-pyridine-3-carboxylate
SMILES	c1ccc(cc1)c2c(c(c(c(n2)CC)C(=O)SCC)CC)C(=O)OCCO
Canonical_SMILES	OCCOC(=O)c1c(nc(c(c1CC)C(=O)SCC)CC)c1ccccc1
InChI	1/C21H25NO4S/c1-4-15-17(21(25)27-6-3)16(5-2)22-19(14-10-8-7-9-11-14)18(15)20(24)26-13-12-23/h7-11,23H,4-6,12-13H2,1-3H3
InChI_3D	1S/C21H25NO4S/c1-4-15-17(21(25)27-6-3)16(5-2)22-19(14-10-8-7-9-11-14)18(15)20(24)26-13-12-23/h7-11,23H,4-6,12-13H2,1-3H3
AuxInfo	1/0/N:14,15,16,17,18,21,1,2,3,4,5,19,20,6,9,11,8,7,10,12,13,22,25,23,24,26,27/E:(8,9)(10,11)/rA:52nCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s6s7;d8;s7;s8;;;;s9s14;s11s15;;s19;s16;d10s11;d12;d13;s19;s12s20;s13s21;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:-4.1296,3.3733,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-2.3856,2.3732,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,-2,0;2.6025,2.4976,0;4.3301,-.5075,0;0,-1,0;1.735,2.0001,0;-3.4619,-2.0063,0;-2.5966,-1.505,0;3.4648,-.0063,0;0,2.0104,0;-2.5995,.495,0;1.7313,-1.0038,0;-4.3272,-2.5075,0;-1.7313,-1.0038,0;2.5995,.495,0;-4.5634,3.622,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-1.963,3.6309,0;-3.2576,1.3732,0;.5,-2,0;-.5,-2,0;0,-2.5,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-.5,-1,0;.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;-3.2113,-2.4389,0;-3.7126,-1.5736,0;-2.8473,-1.0724,0;-2.346,-1.9377,0;3.2142,-.4389,0;3.7155,.4264,0;-4.3265,-3.0075,0;
Duplicates	CHEMBL108501
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108501.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108501.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108501.sdf