CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195571_p0 (108606)

Formula C₁₅H₂₇N₃O₇S

MW 393.45

InChIKey IWZOUBIWPYHNIH-WSSGEEOPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -5.22

logP 0.2404

PSA 204.35

MR 95.2642

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -328.63551

PM7_Total_Energy_ev -5011.51173

PM7_Electronic_Energy_ev -39306.76976

PM7_Dipole_Debye 0.86091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.573

PM7_LUMO_Energy_ev 0.101

PM7_COSMO_Area_square_ang 391.23

PM7_COSMO_Volue_cubic_ang 477.45

PM7_Electron_Affinity_ev -0.101

PM7_Ionization_Energy_ev 8.573

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -4.236

PM7_Electronigativity_ev 4.236

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 2.0686760433479363

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[(3-hydroxy-1,1-dimethyl-propyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSC(C)(C)CCO

Canonical_SMILES OCCC(SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)(C)C

InChI 1/C15H27N3O7S/c1-15(2,5-6-19)26-8-10(13(23)17-7-12(21)22)18-11(20)4-3-9(16)14(24)25/h9-10,19H,3-8,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/f/h17-18,21,24H

InChI_3D 1S/C15H27N3O7S/c1-15(2,5-6-19)26-8-10(13(23)17-7-12(21)22)18-11(20)4-3-9(16)14(24)25/h9-10,19H,3-8,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/t9-,10-/m0/s1

AuxInfo 1/1/N:5,6,9,7,10,11,8,12,14,13,1,3,2,4,15,16,17,18,25,19,21,23,20,22,24,26/E:(1,2)(21,22)(24,25)/F:5,6,9,7,10,11,8,12,14,13,1,3,2,4,15,16,17,18,25,19,23,21,20,24,22,26/E:(1,2)/rA:53cCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s7;;s10;;s2s12;s4s9;s5s6s10;s14;s2s8;s1s13;d1;d2;d3;d4;s3;s4;s11;s12s15;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s17;s18;s23;s24;s25;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;3.4641,-.2679,0;2.0981,-.634,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;3.0981,1.0981,0;3.5981,1.9641,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;2.5981,.2321,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;-.634,-4.0981,0;-2.5981,5.2321,0;.2321,-2.5981,0;4.0981,2.8301,0;1.7321,.7321,0;3.2141,-.701,0;3.7141,.1651,0;3.8971,-.5179,0;2.5311,-.884,0;1.6651,-.384,0;1.8481,-1.067,0;-.067,-1.116,0;-.933,-.616,0;-1.9821,3.299,0;-1.482,4.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;2.6651,1.3481,0;3.5311,.8481,0;4.0311,1.7141,0;3.1651,2.2141,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.433,3.4821,0;-1,.866,0;-3.0311,5.4821,0;.6651,-2.8481,0;4.5981,2.8301,0;

Duplicates ChEBI195571_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195571_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195571_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195571_p0.sdf

Formula	C₁₅H₂₇N₃O₇S
MW	393.45
InChIKey	IWZOUBIWPYHNIH-WSSGEEOPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-5.22
logP	0.2404
PSA	204.35
MR	95.2642
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-328.63551
PM7_Total_Energy_ev	-5011.51173
PM7_Electronic_Energy_ev	-39306.76976
PM7_Dipole_Debye	0.86091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.573
PM7_LUMO_Energy_ev	0.101
PM7_COSMO_Area_square_ang	391.23
PM7_COSMO_Volue_cubic_ang	477.45
PM7_Electron_Affinity_ev	-0.101
PM7_Ionization_Energy_ev	8.573
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-4.236
PM7_Electronigativity_ev	4.236
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	2.0686760433479363
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[(3-hydroxy-1,1-dimethyl-propyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSC(C)(C)CCO
Canonical_SMILES	OCCC(SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)(C)C
InChI	1/C15H27N3O7S/c1-15(2,5-6-19)26-8-10(13(23)17-7-12(21)22)18-11(20)4-3-9(16)14(24)25/h9-10,19H,3-8,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/f/h17-18,21,24H
InChI_3D	1S/C15H27N3O7S/c1-15(2,5-6-19)26-8-10(13(23)17-7-12(21)22)18-11(20)4-3-9(16)14(24)25/h9-10,19H,3-8,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/t9-,10-/m0/s1
AuxInfo	1/1/N:5,6,9,7,10,11,8,12,14,13,1,3,2,4,15,16,17,18,25,19,21,23,20,22,24,26/E:(1,2)(21,22)(24,25)/F:5,6,9,7,10,11,8,12,14,13,1,3,2,4,15,16,17,18,25,19,23,21,20,24,22,26/E:(1,2)/rA:53cCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s7;;s10;;s2s12;s4s9;s5s6s10;s14;s2s8;s1s13;d1;d2;d3;d4;s3;s4;s11;s12s15;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s17;s18;s23;s24;s25;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;3.4641,-.2679,0;2.0981,-.634,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;3.0981,1.0981,0;3.5981,1.9641,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;2.5981,.2321,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;-.634,-4.0981,0;-2.5981,5.2321,0;.2321,-2.5981,0;4.0981,2.8301,0;1.7321,.7321,0;3.2141,-.701,0;3.7141,.1651,0;3.8971,-.5179,0;2.5311,-.884,0;1.6651,-.384,0;1.8481,-1.067,0;-.067,-1.116,0;-.933,-.616,0;-1.9821,3.299,0;-1.482,4.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;2.6651,1.3481,0;3.5311,.8481,0;4.0311,1.7141,0;3.1651,2.2141,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.433,3.4821,0;-1,.866,0;-3.0311,5.4821,0;.6651,-2.8481,0;4.5981,2.8301,0;
Duplicates	ChEBI195571_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195571_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195571_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195571_p0.sdf