CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180731_s0_p0 (96516)

Formula C₁₅H₂₅N₃O₉S

MW 423.44

InChIKey NOXJCKDHKUDSOP-BGYYPNSGNA-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 3

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 -6.52

logP -0.6965

PSA 241.65

MR 97.036

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -412.16789

PM7_Total_Energy_ev -5575.2501

PM7_Electronic_Energy_ev -45247.32832

PM7_Dipole_Debye 4.60859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -0.033

PM7_COSMO_Area_square_ang 390.64

PM7_COSMO_Volue_cubic_ang 487.1

PM7_Electron_Affinity_ev 0.033

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 8.649

PM7_Global_Hardness_ev 4.3245

PM7_Global_Softness_ev 0.23124060585038733

PM7_Chemical_Potential_ev -4.3575

PM7_Electronigativity_ev 4.3575

PM7_Back_Donation_Energy_ev -1.081125

PM7_Electrophilicity_ev 2.1953759105098856

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-1-[[(2~{S})-2-carboxy-2-hydroxy-1,1-dimethyl-ethyl]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)(C)C(C(=O)O)O

Canonical_SMILES OC(=O)CNC(=O)[C@H](NC(=O)CC[C@H](C(=O)O)N)CSC([C@H](C(=O)O)O)(C)C

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

InChI_3D 1S/C15H25N3O9S/c1-15(2,11(22)14(26)27)28-6-8(12(23)17-5-10(20)21)18-9(19)4-3-7(16)13(24)25/h7-8,11,22H,3-6,16H2,1-2H3,(H,17,23)(H,18,19)(H,20,21)(H,24,25)(H,26,27)/t7-,8-,11+/m1/s1

AuxInfo 1/1/N:6,7,10,8,9,11,13,12,1,3,14,2,4,5,15,16,17,18,19,21,24,27,20,22,25,23,26,28/E:(1,2)(20,21)(24,25)(26,27)/F:6,7,10,8,9,11,13,12,1,3,14,2,4,5,15,16,17,18,19,24,21,27,20,25,22,26,23,28/E:(1,2)/rA:53cCCCCCCCCCCCCCCCNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s3;s8;;s2s11;s4s10;s5;s6s7s14;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:;.5,2.5981,0;2.5,4.3301,0;-.634,-3.0981,0;-4.3301,4.2321,0;-2.0981,4.0981,0;-3.0981,2.366,0;-.5,-.866,0;2,3.4641,0;-1,-1.7321,0;-.866,2.2321,0;0,1.7321,0;-1.5,-2.5981,0;-3.4641,3.7321,0;-2.5981,3.2321,0;-2,-3.4641,0;1.5,2.5981,0;-.5,.866,0;1,0,0;0,3.4641,0;2,5.1962,0;-.634,-4.0981,0;-4.3301,5.2321,0;3.5,4.3301,0;.2321,-2.5981,0;-5.1962,3.7321,0;-2.9641,4.5981,0;-1.7321,2.7321,0;-2.5311,4.3481,0;-1.6651,3.8481,0;-1.8481,4.5311,0;-3.5311,2.616,0;-2.6651,2.116,0;-3.3481,1.933,0;-.067,-1.116,0;-.933,-.616,0;1.567,3.7141,0;2.433,3.2141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.616,2.6651,0;-1.116,1.799,0;.433,1.4821,0;-1.933,-2.3481,0;-3.7141,3.299,0;-1.75,-3.8971,0;-2.5,-3.4641,0;1.75,2.1651,0;-1,.866,0;3.75,4.7631,0;.6651,-2.8481,0;-5.6292,3.9821,0;-3.2141,5.0311,0;

Duplicates ChEBI180731_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180731_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180731_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180731_s0_p0.sdf

Formula	C₁₅H₂₅N₃O₉S
MW	423.44
InChIKey	NOXJCKDHKUDSOP-BGYYPNSGNA-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	3
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	-6.52
logP	-0.6965
PSA	241.65
MR	97.036
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-412.16789
PM7_Total_Energy_ev	-5575.2501
PM7_Electronic_Energy_ev	-45247.32832
PM7_Dipole_Debye	4.60859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-0.033
PM7_COSMO_Area_square_ang	390.64
PM7_COSMO_Volue_cubic_ang	487.1
PM7_Electron_Affinity_ev	0.033
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	8.649
PM7_Global_Hardness_ev	4.3245
PM7_Global_Softness_ev	0.23124060585038733
PM7_Chemical_Potential_ev	-4.3575
PM7_Electronigativity_ev	4.3575
PM7_Back_Donation_Energy_ev	-1.081125
PM7_Electrophilicity_ev	2.1953759105098856
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-1-[[(2~{S})-2-carboxy-2-hydroxy-1,1-dimethyl-ethyl]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)(C)C(C(=O)O)O
Canonical_SMILES	OC(=O)CNC(=O)[C@H](NC(=O)CC[C@H](C(=O)O)N)CSC([C@H](C(=O)O)O)(C)C
InChI	1/C15H25N3O9S/c1-15(2,11(22)14(26)27)28-6-8(12(23)17-5-10(20)21)18-9(19)4-3-7(16)13(24)25/h7-8,11,22H,3-6,16H2,1-2H3,(H,17,23)(H,18,19)(H,20,21)(H,24,25)(H,26,27)/f/h17-18,20,24,26H
InChI_3D	1S/C15H25N3O9S/c1-15(2,11(22)14(26)27)28-6-8(12(23)17-5-10(20)21)18-9(19)4-3-7(16)13(24)25/h7-8,11,22H,3-6,16H2,1-2H3,(H,17,23)(H,18,19)(H,20,21)(H,24,25)(H,26,27)/t7-,8-,11+/m1/s1
AuxInfo	1/1/N:6,7,10,8,9,11,13,12,1,3,14,2,4,5,15,16,17,18,19,21,24,27,20,22,25,23,26,28/E:(1,2)(20,21)(24,25)(26,27)/F:6,7,10,8,9,11,13,12,1,3,14,2,4,5,15,16,17,18,19,24,21,27,20,25,22,26,23,28/E:(1,2)/rA:53cCCCCCCCCCCCCCCCNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s3;s8;;s2s11;s4s10;s5;s6s7s14;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:;.5,2.5981,0;2.5,4.3301,0;-.634,-3.0981,0;-4.3301,4.2321,0;-2.0981,4.0981,0;-3.0981,2.366,0;-.5,-.866,0;2,3.4641,0;-1,-1.7321,0;-.866,2.2321,0;0,1.7321,0;-1.5,-2.5981,0;-3.4641,3.7321,0;-2.5981,3.2321,0;-2,-3.4641,0;1.5,2.5981,0;-.5,.866,0;1,0,0;0,3.4641,0;2,5.1962,0;-.634,-4.0981,0;-4.3301,5.2321,0;3.5,4.3301,0;.2321,-2.5981,0;-5.1962,3.7321,0;-2.9641,4.5981,0;-1.7321,2.7321,0;-2.5311,4.3481,0;-1.6651,3.8481,0;-1.8481,4.5311,0;-3.5311,2.616,0;-2.6651,2.116,0;-3.3481,1.933,0;-.067,-1.116,0;-.933,-.616,0;1.567,3.7141,0;2.433,3.2141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.616,2.6651,0;-1.116,1.799,0;.433,1.4821,0;-1.933,-2.3481,0;-3.7141,3.299,0;-1.75,-3.8971,0;-2.5,-3.4641,0;1.75,2.1651,0;-1,.866,0;3.75,4.7631,0;.6651,-2.8481,0;-5.6292,3.9821,0;-3.2141,5.0311,0;
Duplicates	ChEBI180731_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180731_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180731_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180731_s0_p0.sdf