CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182765_p0 (97742)

Formula C₁₂H₂₀ClN₃O₆S

MW 369.82

InChIKey KJTFFUUCBPMUPH-IBKDNDCRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.13

logP 0.3182

PSA 184.12

MR 84.4394

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.07342

PM7_Total_Energy_ev -4519.94048

PM7_Electronic_Energy_ev -31689.75783

PM7_Dipole_Debye 2.35257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.173

PM7_COSMO_Area_square_ang 357.55

PM7_COSMO_Volue_cubic_ang 418.32

PM7_Electron_Affinity_ev 0.173

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 8.663

PM7_Global_Hardness_ev 4.3315

PM7_Global_Softness_ev 0.23086690522913542

PM7_Chemical_Potential_ev -4.5045

PM7_Electronigativity_ev 4.5045

PM7_Back_Donation_Energy_ev -1.082875

PM7_Electrophilicity_ev 2.3422048078033013

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-(2-chloroethylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSCCCl

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

InChI 1/C12H20ClN3O6S/c13-3-4-23-6-8(11(20)15-5-10(18)19)16-9(17)2-1-7(14)12(21)22/h7-8H,1-6,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/f/h15-16,18,21H

InChI_3D 1S/C12H20ClN3O6S/c13-3-4-23-6-8(11(20)15-5-10(18)19)16-9(17)2-1-7(14)12(21)22/h7-8H,1-6,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1

AuxInfo 1/1/N:7,5,10,8,6,9,12,11,1,3,2,4,23,13,14,15,16,18,20,17,19,21,22/E:(18,19)(21,22)/F:7,5,10,8,6,9,12,11,1,3,2,4,23,13,14,15,16,20,18,17,21,19,22/rA:43cCCCCCCCCCCCCNNNOOOOOOSClHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;;s8;s2s9;s4s7;s12;s2s6;s1s11;d1;d2;d3;d4;s3;s4;s8s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s20;s21;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;2.5981,.2321,0;.866,1.2321,0;3.4641,-.268,0;0,1.7321,0;-1.5,-2.5981,0;-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;1.7321,.7321,0;4.3301,-.768,0;-.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;2.8481,.6651,0;2.3481,-.201,0;.616,.799,0;1.116,1.6651,0;3.2141,-.701,0;3.7141,.1651,0;.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;

Duplicates ChEBI182765_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182765_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182765_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182765_p0.sdf

Formula	C₁₂H₂₀ClN₃O₆S
MW	369.82
InChIKey	KJTFFUUCBPMUPH-IBKDNDCRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.13
logP	0.3182
PSA	184.12
MR	84.4394
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.07342
PM7_Total_Energy_ev	-4519.94048
PM7_Electronic_Energy_ev	-31689.75783
PM7_Dipole_Debye	2.35257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.173
PM7_COSMO_Area_square_ang	357.55
PM7_COSMO_Volue_cubic_ang	418.32
PM7_Electron_Affinity_ev	0.173
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	8.663
PM7_Global_Hardness_ev	4.3315
PM7_Global_Softness_ev	0.23086690522913542
PM7_Chemical_Potential_ev	-4.5045
PM7_Electronigativity_ev	4.5045
PM7_Back_Donation_Energy_ev	-1.082875
PM7_Electrophilicity_ev	2.3422048078033013
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-(2-chloroethylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSCCCl
Canonical_SMILES	ClCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI	1/C12H20ClN3O6S/c13-3-4-23-6-8(11(20)15-5-10(18)19)16-9(17)2-1-7(14)12(21)22/h7-8H,1-6,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/f/h15-16,18,21H
InChI_3D	1S/C12H20ClN3O6S/c13-3-4-23-6-8(11(20)15-5-10(18)19)16-9(17)2-1-7(14)12(21)22/h7-8H,1-6,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1
AuxInfo	1/1/N:7,5,10,8,6,9,12,11,1,3,2,4,23,13,14,15,16,18,20,17,19,21,22/E:(18,19)(21,22)/F:7,5,10,8,6,9,12,11,1,3,2,4,23,13,14,15,16,20,18,17,21,19,22/rA:43cCCCCCCCCCCCCNNNOOOOOOSClHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;;s8;s2s9;s4s7;s12;s2s6;s1s11;d1;d2;d3;d4;s3;s4;s8s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s20;s21;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;2.5981,.2321,0;.866,1.2321,0;3.4641,-.268,0;0,1.7321,0;-1.5,-2.5981,0;-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;1.7321,.7321,0;4.3301,-.768,0;-.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;2.8481,.6651,0;2.3481,-.201,0;.616,.799,0;1.116,1.6651,0;3.2141,-.701,0;3.7141,.1651,0;.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;
Duplicates	ChEBI182765_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182765_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182765_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182765_p0.sdf