CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180618_s0_p0 (96419)

Formula C₁₁H₂₀N₄O₅

MW 288.3

InChIKey SBGXWWCLHIOABR-BWHGUSDTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.08

logP -0.5832

PSA 150.62

MR 68.4753

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.69472

PM7_Total_Energy_ev -3844.38843

PM7_Electronic_Energy_ev -26626.22609

PM7_Dipole_Debye 2.21863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.846

PM7_LUMO_Energy_ev 0.316

PM7_COSMO_Area_square_ang 309.71

PM7_COSMO_Volue_cubic_ang 349.41

PM7_Electron_Affinity_ev -0.316

PM7_Ionization_Energy_ev 9.846

PM7_Energy_Gap_ev 10.162

PM7_Global_Hardness_ev 5.081

PM7_Global_Softness_ev 0.19681165124975397

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -1.27025

PM7_Electrophilicity_ev 2.2343264121235977

OPENEYE_Name (2~{S})-2-[[2-[[(2~{S})-2-[[(2~{S})-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid

SMILES C(=O)(CNC(=O)C(C)NC(=O)C(C)N)NC(C(=O)O)C

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

InChI 1/C11H20N4O5/c1-5(12)9(17)15-6(2)10(18)13-4-8(16)14-7(3)11(19)20/h5-7H,4,12H2,1-3H3,(H,13,18)(H,14,16)(H,15,17)(H,19,20)/f/h13-15,19H

InChI_3D 1S/C11H20N4O5/c1-5(12)9(17)15-6(2)10(18)13-4-8(16)14-7(3)11(19)20/h5-7H,4,12H2,1-3H3,(H,13,18)(H,14,16)(H,15,17)(H,19,20)/t5-,6-,7-/m0/s1

AuxInfo 1/1/N:6,5,7,8,10,9,11,1,3,2,4,12,13,15,14,16,18,17,19,20/E:(19,20)/F:6,5,7,8,10,9,11,1,3,2,4,12,13,15,14,16,18,17,20,19/rA:40cCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s5;s3s6;s4s7;s10;s2s8;s3s9;s1s11;d1;d2;d3;d4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s14;s15;s20;/rC:;-.5,-2.5981,0;1.366,-4.0981,0;-.866,2.2321,0;1.5,-2.5981,0;1.366,-6.0981,0;.866,1.2321,0;-.5,-.866,0;.5,-2.5981,0;1.366,-5.0981,0;0,1.7321,0;2.366,-5.0981,0;-1,-1.7321,0;.5,-3.5981,0;-.5,.866,0;1,0,0;-1,-3.4641,0;2.2321,-3.5981,0;-1.7321,1.7321,0;-.866,3.2321,0;1.5,-3.0981,0;1.5,-2.0981,0;2,-2.5981,0;1.866,-6.0981,0;.866,-6.0981,0;1.366,-6.5981,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.067,-1.116,0;-.933,-.616,0;.5,-2.0981,0;.866,-5.0981,0;.25,2.1651,0;2.616,-4.6651,0;2.616,-5.5311,0;-1.5,-1.7321,0;.067,-3.8481,0;-1,.866,0;-1.299,3.4821,0;

Duplicates ChEBI180618_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180618_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180618_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180618_s0_p0.sdf

Formula	C₁₁H₂₀N₄O₅
MW	288.3
InChIKey	SBGXWWCLHIOABR-BWHGUSDTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.08
logP	-0.5832
PSA	150.62
MR	68.4753
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.69472
PM7_Total_Energy_ev	-3844.38843
PM7_Electronic_Energy_ev	-26626.22609
PM7_Dipole_Debye	2.21863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.846
PM7_LUMO_Energy_ev	0.316
PM7_COSMO_Area_square_ang	309.71
PM7_COSMO_Volue_cubic_ang	349.41
PM7_Electron_Affinity_ev	-0.316
PM7_Ionization_Energy_ev	9.846
PM7_Energy_Gap_ev	10.162
PM7_Global_Hardness_ev	5.081
PM7_Global_Softness_ev	0.19681165124975397
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-1.27025
PM7_Electrophilicity_ev	2.2343264121235977
OPENEYE_Name	(2~{S})-2-[[2-[[(2~{S})-2-[[(2~{S})-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
SMILES	C(=O)(CNC(=O)C(C)NC(=O)C(C)N)NC(C(=O)O)C
Canonical_SMILES	O=C(N[C@H](C(=O)O)C)CNC(=O)[C@@H](NC(=O)[C@@H](N)C)C
InChI	1/C11H20N4O5/c1-5(12)9(17)15-6(2)10(18)13-4-8(16)14-7(3)11(19)20/h5-7H,4,12H2,1-3H3,(H,13,18)(H,14,16)(H,15,17)(H,19,20)/f/h13-15,19H
InChI_3D	1S/C11H20N4O5/c1-5(12)9(17)15-6(2)10(18)13-4-8(16)14-7(3)11(19)20/h5-7H,4,12H2,1-3H3,(H,13,18)(H,14,16)(H,15,17)(H,19,20)/t5-,6-,7-/m0/s1
AuxInfo	1/1/N:6,5,7,8,10,9,11,1,3,2,4,12,13,15,14,16,18,17,19,20/E:(19,20)/F:6,5,7,8,10,9,11,1,3,2,4,12,13,15,14,16,18,17,20,19/rA:40cCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s5;s3s6;s4s7;s10;s2s8;s3s9;s1s11;d1;d2;d3;d4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s14;s15;s20;/rC:;-.5,-2.5981,0;1.366,-4.0981,0;-.866,2.2321,0;1.5,-2.5981,0;1.366,-6.0981,0;.866,1.2321,0;-.5,-.866,0;.5,-2.5981,0;1.366,-5.0981,0;0,1.7321,0;2.366,-5.0981,0;-1,-1.7321,0;.5,-3.5981,0;-.5,.866,0;1,0,0;-1,-3.4641,0;2.2321,-3.5981,0;-1.7321,1.7321,0;-.866,3.2321,0;1.5,-3.0981,0;1.5,-2.0981,0;2,-2.5981,0;1.866,-6.0981,0;.866,-6.0981,0;1.366,-6.5981,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.067,-1.116,0;-.933,-.616,0;.5,-2.0981,0;.866,-5.0981,0;.25,2.1651,0;2.616,-4.6651,0;2.616,-5.5311,0;-1.5,-1.7321,0;.067,-3.8481,0;-1,.866,0;-1.299,3.4821,0;
Duplicates	ChEBI180618_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180618_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180618_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180618_s0_p0.sdf