CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7209 (3255)

Formula C₁₉H₃₅N₃O₄S

MW 401.56

InChIKey RJWLAIMXRBDUMH-BSJJUNIUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.6776

PSA 129.67

MR 110.243

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.22654

PM7_Total_Energy_ev -4725.09145

PM7_Electronic_Energy_ev -43254.95722

PM7_Dipole_Debye 9.91273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.482

PM7_LUMO_Energy_ev 0.185

PM7_COSMO_Area_square_ang 414.31

PM7_COSMO_Volue_cubic_ang 538.07

PM7_Electron_Affinity_ev -0.185

PM7_Ionization_Energy_ev 8.482

PM7_Energy_Gap_ev 8.667

PM7_Global_Hardness_ev 4.3335

PM7_Global_Softness_ev 0.23076035537094727

PM7_Chemical_Potential_ev -4.1485

PM7_Electronigativity_ev 4.1485

PM7_Back_Donation_Energy_ev -1.083375

PM7_Electrophilicity_ev 1.9856988865812852

OPENEYE_Name (2~{S})-2-acetamido-~{N}-[(1~{S})-1-[[(1~{S})-1-formyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]-4-methyl-pentanamide

SMILES C(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C

Canonical_SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)C=O

InChI 1/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/f/h20-22H

InChI_3D 1S/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/t15-,16-,17-/m0/s1

AuxInfo 1/1/N:8,9,6,7,5,10,11,14,13,12,1,19,18,2,15,17,16,3,4,21,20,22,23,24,25,26,27/E:(1,2)(3,4)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;;;;;;;s11;s1s11;s3s12;s4s13;s6s7s12;s8s9s13;s3s15;s2s17;s4s16;d1;d2;d3;d4;s10s14;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;-5.7321,-1.4641,0;-1.366,.634,0;-3.7321,.268,0;-6.2321,-.5981,0;-.366,2.366,0;-.7321,3.7321,0;-3,-2.4641,0;-1.634,-2.0981,0;2.9641,-2.866,0;.366,-1.366,0;-1.7321,2,0;-3.366,-1.0981,0;1.2321,-1.866,0;-.5,-.866,0;-2.2321,1.134,0;-4.2321,-.5981,0;-1.2321,2.866,0;-2.5,-1.5981,0;-1.366,-.366,0;-4.7321,-1.4641,0;-2.7321,.2679,0;1,0,0;-6.2321,-2.3301,0;-.5,1.134,0;-4.2321,1.134,0;2.0981,-2.366,0;-.25,.433,0;-5.799,-.3481,0;-6.6651,-.8481,0;-6.4821,-.1651,0;-.616,1.933,0;-.116,2.799,0;.067,2.116,0;-.299,3.4821,0;-1.1651,3.9821,0;-.4821,4.1651,0;-3.433,-2.2141,0;-2.567,-2.7141,0;-3.25,-2.8971,0;-1.884,-2.5311,0;-1.384,-1.6651,0;-1.201,-2.3481,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;-1.299,1.75,0;-2.1651,2.25,0;-3.116,-.6651,0;-3.616,-1.5311,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;-2.6651,1.384,0;-4.6651,-.3481,0;-1.6651,3.116,0;-2.25,-1.1651,0;-1.799,-.616,0;-4.4821,-1.8971,0;-2.4821,-.1651,0;

Duplicates ChEBI7209;ChEBI131160_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7209.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7209.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7209.sdf

Formula	C₁₉H₃₅N₃O₄S
MW	401.56
InChIKey	RJWLAIMXRBDUMH-BSJJUNIUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.6776
PSA	129.67
MR	110.243
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.22654
PM7_Total_Energy_ev	-4725.09145
PM7_Electronic_Energy_ev	-43254.95722
PM7_Dipole_Debye	9.91273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.482
PM7_LUMO_Energy_ev	0.185
PM7_COSMO_Area_square_ang	414.31
PM7_COSMO_Volue_cubic_ang	538.07
PM7_Electron_Affinity_ev	-0.185
PM7_Ionization_Energy_ev	8.482
PM7_Energy_Gap_ev	8.667
PM7_Global_Hardness_ev	4.3335
PM7_Global_Softness_ev	0.23076035537094727
PM7_Chemical_Potential_ev	-4.1485
PM7_Electronigativity_ev	4.1485
PM7_Back_Donation_Energy_ev	-1.083375
PM7_Electrophilicity_ev	1.9856988865812852
OPENEYE_Name	(2~{S})-2-acetamido-~{N}-[(1~{S})-1-[[(1~{S})-1-formyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]-4-methyl-pentanamide
SMILES	C(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C
Canonical_SMILES	CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)C=O
InChI	1/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/f/h20-22H
InChI_3D	1S/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/t15-,16-,17-/m0/s1
AuxInfo	1/1/N:8,9,6,7,5,10,11,14,13,12,1,19,18,2,15,17,16,3,4,21,20,22,23,24,25,26,27/E:(1,2)(3,4)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;;;;;;;s11;s1s11;s3s12;s4s13;s6s7s12;s8s9s13;s3s15;s2s17;s4s16;d1;d2;d3;d4;s10s14;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;-5.7321,-1.4641,0;-1.366,.634,0;-3.7321,.268,0;-6.2321,-.5981,0;-.366,2.366,0;-.7321,3.7321,0;-3,-2.4641,0;-1.634,-2.0981,0;2.9641,-2.866,0;.366,-1.366,0;-1.7321,2,0;-3.366,-1.0981,0;1.2321,-1.866,0;-.5,-.866,0;-2.2321,1.134,0;-4.2321,-.5981,0;-1.2321,2.866,0;-2.5,-1.5981,0;-1.366,-.366,0;-4.7321,-1.4641,0;-2.7321,.2679,0;1,0,0;-6.2321,-2.3301,0;-.5,1.134,0;-4.2321,1.134,0;2.0981,-2.366,0;-.25,.433,0;-5.799,-.3481,0;-6.6651,-.8481,0;-6.4821,-.1651,0;-.616,1.933,0;-.116,2.799,0;.067,2.116,0;-.299,3.4821,0;-1.1651,3.9821,0;-.4821,4.1651,0;-3.433,-2.2141,0;-2.567,-2.7141,0;-3.25,-2.8971,0;-1.884,-2.5311,0;-1.384,-1.6651,0;-1.201,-2.3481,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;-1.299,1.75,0;-2.1651,2.25,0;-3.116,-.6651,0;-3.616,-1.5311,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;-2.6651,1.384,0;-4.6651,-.3481,0;-1.6651,3.116,0;-2.25,-1.1651,0;-1.799,-.616,0;-4.4821,-1.8971,0;-2.4821,-.1651,0;
Duplicates	ChEBI7209;ChEBI131160_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7209.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7209.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7209.sdf