CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103737 (3846)

Formula C₁₉H₃₀N₂O₃S

MW 366.52

InChIKey CRNLQLRVDDAGHI-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.2309

PSA 106.23

MR 104.709

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.54713

PM7_Total_Energy_ev -4174.99736

PM7_Electronic_Energy_ev -35984.66373

PM7_Dipole_Debye 3.15161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -0.067

PM7_COSMO_Area_square_ang 380.94

PM7_COSMO_Volue_cubic_ang 470.54

PM7_Electron_Affinity_ev 0.067

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -4.3545

PM7_Electronigativity_ev 4.3545

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 2.211273498542274

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-[(4-methoxyphenyl)methyl]-2-(methylamino)-2-oxo-ethyl]-4-methyl-2-[(1~{S})-1-sulfanylethyl]pentanamide

SMILES c1cc(ccc1CC(C(=O)NC)NC(=O)C(CC(C)C)C(C)S)OC

Canonical_SMILES CNC(=O)[C@H](Cc1ccc(cc1)OC)NC(=O)[C@@H]([C@@H](S)C)CC(C)C

InChI 1/C19H30N2O3S/c1-12(2)10-16(13(3)25)18(22)21-17(19(23)20-4)11-14-6-8-15(24-5)9-7-14/h6-9,12-13,16-17,25H,10-11H2,1-5H3,(H,20,23)(H,21,22)/f/h20-21H

InChI_3D 1S/C19H30N2O3S/c1-12(2)10-16(13(3)25)18(22)21-17(19(23)20-4)11-14-6-8-15(24-5)9-7-14/h6-9,12-13,16-17,25H,10-11H2,1-5H3,(H,20,23)(H,21,22)/t13-,16+,17-/m0/s1

AuxInfo 1/1/N:9,10,11,12,13,1,2,3,4,15,14,18,19,5,6,16,17,7,8,20,21,22,23,24,25/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s5;;s7s15;s8s14;s9s10s15;s11s16;s8s12;s7s17;d7;d8;s6s13;s19;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;-1,-2,0;2.866,-3.5,0;3.866,-4.5,0;-1.134,-4.5,0;-2.5,-2.866,0;-.866,3.5104,0;0,-1,0;1.866,-4.5,0;.866,-4.5,0;0,-2,0;2.866,-4.5,0;-.134,-4.5,0;-1.5,-2.866,0;0,-3,0;1.7321,-3,0;-1.5,-1.134,0;0,3.0104,0;-.134,-5.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.366,-3.5,0;2.366,-3.5,0;2.866,-3,0;3.866,-5,0;3.866,-4,0;4.366,-4.5,0;-1.134,-4,0;-1.134,-5,0;-1.634,-4.5,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;1.866,-4,0;1.866,-5,0;.866,-5,0;.5,-2,0;2.866,-5,0;-.134,-4,0;-1.25,-3.299,0;-.433,-3.25,0;-.567,-5.75,0;

Duplicates CHEMBL103737;CHEMBL338502_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103737.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103737.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103737.sdf

Formula	C₁₉H₃₀N₂O₃S
MW	366.52
InChIKey	CRNLQLRVDDAGHI-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.2309
PSA	106.23
MR	104.709
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.54713
PM7_Total_Energy_ev	-4174.99736
PM7_Electronic_Energy_ev	-35984.66373
PM7_Dipole_Debye	3.15161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-0.067
PM7_COSMO_Area_square_ang	380.94
PM7_COSMO_Volue_cubic_ang	470.54
PM7_Electron_Affinity_ev	0.067
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-4.3545
PM7_Electronigativity_ev	4.3545
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	2.211273498542274
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-[(4-methoxyphenyl)methyl]-2-(methylamino)-2-oxo-ethyl]-4-methyl-2-[(1~{S})-1-sulfanylethyl]pentanamide
SMILES	c1cc(ccc1CC(C(=O)NC)NC(=O)C(CC(C)C)C(C)S)OC
Canonical_SMILES	CNC(=O)[C@H](Cc1ccc(cc1)OC)NC(=O)[C@@H]([C@@H](S)C)CC(C)C
InChI	1/C19H30N2O3S/c1-12(2)10-16(13(3)25)18(22)21-17(19(23)20-4)11-14-6-8-15(24-5)9-7-14/h6-9,12-13,16-17,25H,10-11H2,1-5H3,(H,20,23)(H,21,22)/f/h20-21H
InChI_3D	1S/C19H30N2O3S/c1-12(2)10-16(13(3)25)18(22)21-17(19(23)20-4)11-14-6-8-15(24-5)9-7-14/h6-9,12-13,16-17,25H,10-11H2,1-5H3,(H,20,23)(H,21,22)/t13-,16+,17-/m0/s1
AuxInfo	1/1/N:9,10,11,12,13,1,2,3,4,15,14,18,19,5,6,16,17,7,8,20,21,22,23,24,25/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s5;;s7s15;s8s14;s9s10s15;s11s16;s8s12;s7s17;d7;d8;s6s13;s19;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;-1,-2,0;2.866,-3.5,0;3.866,-4.5,0;-1.134,-4.5,0;-2.5,-2.866,0;-.866,3.5104,0;0,-1,0;1.866,-4.5,0;.866,-4.5,0;0,-2,0;2.866,-4.5,0;-.134,-4.5,0;-1.5,-2.866,0;0,-3,0;1.7321,-3,0;-1.5,-1.134,0;0,3.0104,0;-.134,-5.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.366,-3.5,0;2.366,-3.5,0;2.866,-3,0;3.866,-5,0;3.866,-4,0;4.366,-4.5,0;-1.134,-4,0;-1.134,-5,0;-1.634,-4.5,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;1.866,-4,0;1.866,-5,0;.866,-5,0;.5,-2,0;2.866,-5,0;-.134,-4,0;-1.25,-3.299,0;-.433,-3.25,0;-.567,-5.75,0;
Duplicates	CHEMBL103737;CHEMBL338502_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103737.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103737.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103737.sdf