CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195386_p0 (108491)

Formula C₁₀H₁₇N₃O₉S₂

MW 387.38

InChIKey WVRBCFLALSFRAF-NZULOQPQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -7.25

logP -0.037

PSA 246.87

MR 80.5652

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -384.87392

PM7_Total_Energy_ev -5029.06451

PM7_Electronic_Energy_ev -34937.50028

PM7_Dipole_Debye 5.63671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.863

PM7_LUMO_Energy_ev -1.491

PM7_COSMO_Area_square_ang 347.01

PM7_COSMO_Volue_cubic_ang 398.11

PM7_Electron_Affinity_ev 1.491

PM7_Ionization_Energy_ev 9.863

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -5.677

PM7_Electronigativity_ev 5.677

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 3.84953762541806

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

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

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

InChI 1/C10H17N3O9S2/c11-5(10(18)19)1-2-7(14)13-6(4-23-24(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/f/h12-13,15,18,20H

InChI_3D 1S/C10H17N3O9S2/c11-5(10(18)19)1-2-7(14)13-6(4-23-24(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/t5-,6-/m0/s1

AuxInfo 1/1/N:7,5,6,8,10,9,1,3,2,4,11,12,13,14,16,20,15,17,21,18,19,22,23,24/E:(15,16)(18,19)(20,21,22)/F:7,5,6,8,10,9,1,3,2,4,11,12,13,14,20,16,15,21,17,22,18,19,23,24/E:(21,22)/CRV:24.6/rA:41cCCCCCCCCCCNNNOOOOOOOOOSSHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;s2s8;s4s7;s10;s2s6;s1s9;d1;d2;d3;d4;;;s3;s4;;s8;d18d19s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s13;s20;s21;s22;/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;.866,1.2321,0;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;2.0981,-.634,0;3.0981,1.0981,0;-2.5981,5.2321,0;.2321,-2.5981,0;3.4641,-.2679,0;1.7321,.7321,0;2.5981,.2321,0;-.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;.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;3.4641,-.7679,0;

Duplicates ChEBI195386_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195386_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195386_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195386_p0.sdf

Formula	C₁₀H₁₇N₃O₉S₂
MW	387.38
InChIKey	WVRBCFLALSFRAF-NZULOQPQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-7.25
logP	-0.037
PSA	246.87
MR	80.5652
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-384.87392
PM7_Total_Energy_ev	-5029.06451
PM7_Electronic_Energy_ev	-34937.50028
PM7_Dipole_Debye	5.63671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.863
PM7_LUMO_Energy_ev	-1.491
PM7_COSMO_Area_square_ang	347.01
PM7_COSMO_Volue_cubic_ang	398.11
PM7_Electron_Affinity_ev	1.491
PM7_Ionization_Energy_ev	9.863
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-5.677
PM7_Electronigativity_ev	5.677
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	3.84953762541806
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-2-oxo-1-(sulfosulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSS(=O)(=O)O
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CSS(=O)(=O)O)CC[C@@H](C(=O)O)N
InChI	1/C10H17N3O9S2/c11-5(10(18)19)1-2-7(14)13-6(4-23-24(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/f/h12-13,15,18,20H
InChI_3D	1S/C10H17N3O9S2/c11-5(10(18)19)1-2-7(14)13-6(4-23-24(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/t5-,6-/m0/s1
AuxInfo	1/1/N:7,5,6,8,10,9,1,3,2,4,11,12,13,14,16,20,15,17,21,18,19,22,23,24/E:(15,16)(18,19)(20,21,22)/F:7,5,6,8,10,9,1,3,2,4,11,12,13,14,20,16,15,21,17,22,18,19,23,24/E:(21,22)/CRV:24.6/rA:41cCCCCCCCCCCNNNOOOOOOOOOSSHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;s2s8;s4s7;s10;s2s6;s1s9;d1;d2;d3;d4;;;s3;s4;;s8;d18d19s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s13;s20;s21;s22;/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;.866,1.2321,0;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;2.0981,-.634,0;3.0981,1.0981,0;-2.5981,5.2321,0;.2321,-2.5981,0;3.4641,-.2679,0;1.7321,.7321,0;2.5981,.2321,0;-.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;.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;3.4641,-.7679,0;
Duplicates	ChEBI195386_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195386_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195386_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195386_p0.sdf