CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110835_p0 (11727)

Formula C₁₈H₂₈N₂OS

MW 320.49

InChIKey IFFYUNXIUPLZMQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 3.2954

PSA 48.85

MR 98.833

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.91723

PM7_Total_Energy_ev -3433.34134

PM7_Electronic_Energy_ev -28018.88886

PM7_Dipole_Debye 5.34053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.337

PM7_LUMO_Energy_ev -0.284

PM7_COSMO_Area_square_ang 359.62

PM7_COSMO_Volue_cubic_ang 424.89

PM7_Electron_Affinity_ev 0.284

PM7_Ionization_Energy_ev 8.337

PM7_Energy_Gap_ev 8.053

PM7_Global_Hardness_ev 4.0265

PM7_Global_Softness_ev 0.2483546504408295

PM7_Chemical_Potential_ev -4.3105

PM7_Electronigativity_ev 4.3105

PM7_Back_Donation_Energy_ev -1.006625

PM7_Electrophilicity_ev 2.307265646342978

OPENEYE_Name ~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ylmethyl)propyl]-2-phenylsulfanyl-acetamide

SMILES c1ccc(cc1)SCC(=O)N(C)C(CN2CCCC2)C(C)C

Canonical_SMILES CC([C@H](N(C(=O)CSc1ccccc1)C)CN1CCCC1)C

InChI 1/C18H28N2OS/c1-15(2)17(13-20-11-7-8-12-20)19(3)18(21)14-22-16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3

InChI_3D 1S/C18H28N2OS/c1-15(2)17(13-20-11-7-8-12-20)19(3)18(21)14-22-16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3/t17-/m1/s1

AuxInfo 1/0/N:12,13,14,1,2,3,8,9,4,5,10,11,16,15,17,6,18,7,20,19,21,22/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:50cCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;;s7;;s12s13;s16s17;s10s11s16;s7s14s18;d7;s6s15;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:-4.5048,1.7939,0;-3.5048,1.7925,0;-5.0086,2.6577,0;-3.0035,2.6638,0;-4.5074,3.529,0;-3.5023,3.5365,0;-1.0036,4.4063,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.4962,4.5441,0;2.4977,3.5457,0;-1.0009,2.6743,0;-2.0036,4.4048,0;.4993,2.5426,0;1.4977,3.5441,0;.4977,3.5426,0;.5008,1.5426,0;-.5023,3.5411,0;-.5049,5.2731,0;-3.0036,4.4033,0;-4.7541,1.3605,0;-3.2547,1.3595,0;-5.5086,2.6562,0;-2.5035,2.6631,0;-4.7593,3.9609,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.9962,4.5449,0;.9962,4.5434,0;1.4954,5.0441,0;2.4985,3.0457,0;2.497,4.0457,0;2.9977,3.5464,0;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;-2.0043,4.9048,0;-2.0028,3.9048,0;.9993,2.5434,0;-.0007,2.5418,0;1.4985,3.0441,0;.497,4.0426,0;

Duplicates CHEMBL110835_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110835_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110835_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110835_p0.sdf

Formula	C₁₈H₂₈N₂OS
MW	320.49
InChIKey	IFFYUNXIUPLZMQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	3.2954
PSA	48.85
MR	98.833
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.91723
PM7_Total_Energy_ev	-3433.34134
PM7_Electronic_Energy_ev	-28018.88886
PM7_Dipole_Debye	5.34053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.337
PM7_LUMO_Energy_ev	-0.284
PM7_COSMO_Area_square_ang	359.62
PM7_COSMO_Volue_cubic_ang	424.89
PM7_Electron_Affinity_ev	0.284
PM7_Ionization_Energy_ev	8.337
PM7_Energy_Gap_ev	8.053
PM7_Global_Hardness_ev	4.0265
PM7_Global_Softness_ev	0.2483546504408295
PM7_Chemical_Potential_ev	-4.3105
PM7_Electronigativity_ev	4.3105
PM7_Back_Donation_Energy_ev	-1.006625
PM7_Electrophilicity_ev	2.307265646342978
OPENEYE_Name	~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ylmethyl)propyl]-2-phenylsulfanyl-acetamide
SMILES	c1ccc(cc1)SCC(=O)N(C)C(CN2CCCC2)C(C)C
Canonical_SMILES	CC([C@H](N(C(=O)CSc1ccccc1)C)CN1CCCC1)C
InChI	1/C18H28N2OS/c1-15(2)17(13-20-11-7-8-12-20)19(3)18(21)14-22-16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3
InChI_3D	1S/C18H28N2OS/c1-15(2)17(13-20-11-7-8-12-20)19(3)18(21)14-22-16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3/t17-/m1/s1
AuxInfo	1/0/N:12,13,14,1,2,3,8,9,4,5,10,11,16,15,17,6,18,7,20,19,21,22/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:50cCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;;s7;;s12s13;s16s17;s10s11s16;s7s14s18;d7;s6s15;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:-4.5048,1.7939,0;-3.5048,1.7925,0;-5.0086,2.6577,0;-3.0035,2.6638,0;-4.5074,3.529,0;-3.5023,3.5365,0;-1.0036,4.4063,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.4962,4.5441,0;2.4977,3.5457,0;-1.0009,2.6743,0;-2.0036,4.4048,0;.4993,2.5426,0;1.4977,3.5441,0;.4977,3.5426,0;.5008,1.5426,0;-.5023,3.5411,0;-.5049,5.2731,0;-3.0036,4.4033,0;-4.7541,1.3605,0;-3.2547,1.3595,0;-5.5086,2.6562,0;-2.5035,2.6631,0;-4.7593,3.9609,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.9962,4.5449,0;.9962,4.5434,0;1.4954,5.0441,0;2.4985,3.0457,0;2.497,4.0457,0;2.9977,3.5464,0;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;-2.0043,4.9048,0;-2.0028,3.9048,0;.9993,2.5434,0;-.0007,2.5418,0;1.4985,3.0441,0;.497,4.0426,0;
Duplicates	CHEMBL110835_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110835_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110835_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110835_p0.sdf