CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185941_s0_p0 (100521)

Formula C₁₅H₂₅N₃O₉S

MW 423.44

InChIKey PIRYQYKHABFBIC-UNHKLPFANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -6.06

logP -0.6965

PSA 241.65

MR 97.036

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -414.2747

PM7_Total_Energy_ev -5575.36316

PM7_Electronic_Energy_ev -45284.396

PM7_Dipole_Debye 0.9373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev -0.245

PM7_COSMO_Area_square_ang 387.82

PM7_COSMO_Volue_cubic_ang 484.87

PM7_Electron_Affinity_ev 0.245

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 8.54

PM7_Global_Hardness_ev 4.27

PM7_Global_Softness_ev 0.234192037470726

PM7_Chemical_Potential_ev -4.515

PM7_Electronigativity_ev 4.515

PM7_Back_Donation_Energy_ev -1.0675

PM7_Electrophilicity_ev 2.38702868852459

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

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

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

InChI 1/C15H25N3O9S/c1-7(19)15(2,14(26)27)28-6-9(12(23)17-5-11(21)22)18-10(20)4-3-8(16)13(24)25/h7-9,19H,3-6,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)(H,26,27)/f/h17-18,21,24,26H

InChI_3D 1S/C15H25N3O9S/c1-7(19)15(2,14(26)27)28-6-9(12(23)17-5-11(21)22)18-10(20)4-3-8(16)13(24)25/h7-9,19H,3-6,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)(H,26,27)/t7-,8+,9+,15+/m0/s1

AuxInfo 1/1/N:6,7,10,8,9,11,14,13,12,1,3,2,4,5,15,16,17,18,27,19,21,24,20,22,25,23,26,28/E:(21,22)(24,25)(26,27)/F:6,7,10,8,9,11,14,13,12,1,3,2,4,5,15,16,17,18,27,19,24,21,20,25,22,26,23,28/rA:53cCCCCCCCCCCCCCCCNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s3;s8;;s2s11;s4s10;s6;s5s7s14;s13;s2s9;s1s12;d1;d2;d3;d4;d5;s3;s4;s5;s14;s11s15;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s17;s18;s24;s25;s26;s27;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;3.4641,-.2679,0;3.5981,1.9641,0;2.0981,-.634,0;-.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;3.0981,1.0981,0;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;4.3301,.232,0;-2.5981,5.2321,0;.2321,-2.5981,0;3.4641,-1.268,0;2.2321,1.5981,0;1.7321,.7321,0;4.0311,1.7141,0;3.1651,2.2141,0;3.8481,2.3971,0;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;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-1.933,-2.3481,0;3.5311,.8481,0;-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;3.8971,-1.518,0;2.2321,2.0981,0;

Duplicates ChEBI185941_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185941_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185941_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185941_s0_p0.sdf

Formula	C₁₅H₂₅N₃O₉S
MW	423.44
InChIKey	PIRYQYKHABFBIC-UNHKLPFANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-6.06
logP	-0.6965
PSA	241.65
MR	97.036
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-414.2747
PM7_Total_Energy_ev	-5575.36316
PM7_Electronic_Energy_ev	-45284.396
PM7_Dipole_Debye	0.9373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	-0.245
PM7_COSMO_Area_square_ang	387.82
PM7_COSMO_Volue_cubic_ang	484.87
PM7_Electron_Affinity_ev	0.245
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	8.54
PM7_Global_Hardness_ev	4.27
PM7_Global_Softness_ev	0.234192037470726
PM7_Chemical_Potential_ev	-4.515
PM7_Electronigativity_ev	4.515
PM7_Back_Donation_Energy_ev	-1.0675
PM7_Electrophilicity_ev	2.38702868852459
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-1-[[(1~{R},2~{S})-1-carboxy-2-hydroxy-1-methyl-propyl]sulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSC(C(=O)O)(C)C(C)O
Canonical_SMILES	O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@](C(=O)O)([C@@H](O)C)C)CC[C@H](C(=O)O)N
InChI	1/C15H25N3O9S/c1-7(19)15(2,14(26)27)28-6-9(12(23)17-5-11(21)22)18-10(20)4-3-8(16)13(24)25/h7-9,19H,3-6,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)(H,26,27)/f/h17-18,21,24,26H
InChI_3D	1S/C15H25N3O9S/c1-7(19)15(2,14(26)27)28-6-9(12(23)17-5-11(21)22)18-10(20)4-3-8(16)13(24)25/h7-9,19H,3-6,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)(H,26,27)/t7-,8+,9+,15+/m0/s1
AuxInfo	1/1/N:6,7,10,8,9,11,14,13,12,1,3,2,4,5,15,16,17,18,27,19,21,24,20,22,25,23,26,28/E:(21,22)(24,25)(26,27)/F:6,7,10,8,9,11,14,13,12,1,3,2,4,5,15,16,17,18,27,19,24,21,20,25,22,26,23,28/rA:53cCCCCCCCCCCCCCCCNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s3;s8;;s2s11;s4s10;s6;s5s7s14;s13;s2s9;s1s12;d1;d2;d3;d4;d5;s3;s4;s5;s14;s11s15;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s17;s18;s24;s25;s26;s27;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;3.4641,-.2679,0;3.5981,1.9641,0;2.0981,-.634,0;-.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;3.0981,1.0981,0;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;4.3301,.232,0;-2.5981,5.2321,0;.2321,-2.5981,0;3.4641,-1.268,0;2.2321,1.5981,0;1.7321,.7321,0;4.0311,1.7141,0;3.1651,2.2141,0;3.8481,2.3971,0;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;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-1.933,-2.3481,0;3.5311,.8481,0;-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;3.8971,-1.518,0;2.2321,2.0981,0;
Duplicates	ChEBI185941_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185941_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185941_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185941_s0_p0.sdf