CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188840 (103124)

Formula C₁₆H₂₇NO₄S

MW 329.45

InChIKey XRKXJJYSKUIIEN-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.7842

PSA 99.98

MR 89.3108

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.59383

PM7_Total_Energy_ev -3875.46698

PM7_Electronic_Energy_ev -30847.05543

PM7_Dipole_Debye 3.21201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev -0.463

PM7_COSMO_Area_square_ang 338.71

PM7_COSMO_Volue_cubic_ang 423.41

PM7_Electron_Affinity_ev 0.463

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 2.616678412027249

OPENEYE_Name 2-[cyclopentyl-[(2~{S})-3-(2,2-dimethylpropanoylsulfanyl)-2-methyl-propanoyl]amino]acetic acid

SMILES C(=O)(C(C)CSC(=O)C(C)(C)C)N(C1CCCC1)CC(=O)O

Canonical_SMILES C[C@@H](C(=O)N(C1CCCC1)CC(=O)O)CSC(=O)C(C)(C)C

InChI 1/C16H27NO4S/c1-11(10-22-15(21)16(2,3)4)14(20)17(9-13(18)19)12-7-5-6-8-12/h11-12H,5-10H2,1-4H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H27NO4S/c1-11(10-22-15(21)16(2,3)4)14(20)17(9-13(18)19)12-7-5-6-8-12/h11-12H,5-10H2,1-4H3,(H,18,19)/t11-/m1/s1

AuxInfo 1/1/N:9,10,11,12,4,5,6,7,13,14,15,8,2,1,3,16,17,19,21,18,20,22/E:(2,3,4)(5,6)(7,8)(18,19)/F:9,10,11,12,4,5,6,7,13,14,15,8,2,1,3,16,17,21,19,18,20,22/E:(2,3,4)(5,6)(7,8)/rA:49cCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;;;;;s2;;s1s9s14;s3s10s11s12;s1s8s13;d1;d2;d3;s2;s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s21;/rC:-3.7157,.8294,0;-3.1174,-1.7478,0;-6.0056,2.948,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-3.5054,2.8183,0;-7.1052,2.0587,0;-6.8949,4.0476,0;-7.9945,3.1583,0;-3.0122,-.7533,0;-4.605,1.929,0;-3.6105,1.8239,0;-7.0001,3.0531,0;-2.9071,.2411,0;-4.6295,.4232,0;-4.0312,-2.154,0;-5.4173,3.7566,0;-2.3087,-2.3361,0;-5.5995,2.0342,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-3.0082,2.7657,0;-3.4528,3.3155,0;-4.0026,2.8709,0;-6.608,2.0061,0;-7.6025,2.1112,0;-7.1578,1.5614,0;-7.3922,4.1002,0;-6.3977,3.995,0;-6.8423,4.5448,0;-8.0471,2.661,0;-7.942,3.6555,0;-8.4918,3.2109,0;-3.5094,-.7008,0;-2.515,-.8059,0;-4.5524,2.4262,0;-4.6576,1.4318,0;-3.1133,1.7713,0;-2.3613,-2.8333,0;

Duplicates ChEBI188840

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188840.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188840.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188840.sdf

Formula	C₁₆H₂₇NO₄S
MW	329.45
InChIKey	XRKXJJYSKUIIEN-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.7842
PSA	99.98
MR	89.3108
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.59383
PM7_Total_Energy_ev	-3875.46698
PM7_Electronic_Energy_ev	-30847.05543
PM7_Dipole_Debye	3.21201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	-0.463
PM7_COSMO_Area_square_ang	338.71
PM7_COSMO_Volue_cubic_ang	423.41
PM7_Electron_Affinity_ev	0.463
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	2.616678412027249
OPENEYE_Name	2-[cyclopentyl-[(2~{S})-3-(2,2-dimethylpropanoylsulfanyl)-2-methyl-propanoyl]amino]acetic acid
SMILES	C(=O)(C(C)CSC(=O)C(C)(C)C)N(C1CCCC1)CC(=O)O
Canonical_SMILES	C[C@@H](C(=O)N(C1CCCC1)CC(=O)O)CSC(=O)C(C)(C)C
InChI	1/C16H27NO4S/c1-11(10-22-15(21)16(2,3)4)14(20)17(9-13(18)19)12-7-5-6-8-12/h11-12H,5-10H2,1-4H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H27NO4S/c1-11(10-22-15(21)16(2,3)4)14(20)17(9-13(18)19)12-7-5-6-8-12/h11-12H,5-10H2,1-4H3,(H,18,19)/t11-/m1/s1
AuxInfo	1/1/N:9,10,11,12,4,5,6,7,13,14,15,8,2,1,3,16,17,19,21,18,20,22/E:(2,3,4)(5,6)(7,8)(18,19)/F:9,10,11,12,4,5,6,7,13,14,15,8,2,1,3,16,17,21,19,18,20,22/E:(2,3,4)(5,6)(7,8)/rA:49cCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;;;;;s2;;s1s9s14;s3s10s11s12;s1s8s13;d1;d2;d3;s2;s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s21;/rC:-3.7157,.8294,0;-3.1174,-1.7478,0;-6.0056,2.948,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-3.5054,2.8183,0;-7.1052,2.0587,0;-6.8949,4.0476,0;-7.9945,3.1583,0;-3.0122,-.7533,0;-4.605,1.929,0;-3.6105,1.8239,0;-7.0001,3.0531,0;-2.9071,.2411,0;-4.6295,.4232,0;-4.0312,-2.154,0;-5.4173,3.7566,0;-2.3087,-2.3361,0;-5.5995,2.0342,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-3.0082,2.7657,0;-3.4528,3.3155,0;-4.0026,2.8709,0;-6.608,2.0061,0;-7.6025,2.1112,0;-7.1578,1.5614,0;-7.3922,4.1002,0;-6.3977,3.995,0;-6.8423,4.5448,0;-8.0471,2.661,0;-7.942,3.6555,0;-8.4918,3.2109,0;-3.5094,-.7008,0;-2.515,-.8059,0;-4.5524,2.4262,0;-4.6576,1.4318,0;-3.1133,1.7713,0;-2.3613,-2.8333,0;
Duplicates	ChEBI188840
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188840.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188840.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188840.sdf