CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180618_s0_p7 (96420)

Formula C₁₁H₂₀N₄O₅

MW 288.3

InChIKey SBGXWWCLHIOABR-PSJBGBNANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 40

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 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.37

logP -2.0003

PSA 152.24

MR 69.733

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.79272

PM7_Total_Energy_ev -3843.84893

PM7_Electronic_Energy_ev -29299.14298

PM7_Dipole_Debye 3.62687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev -0.019

PM7_COSMO_Area_square_ang 265.45

PM7_COSMO_Volue_cubic_ang 329.71

PM7_Electron_Affinity_ev 0.019

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 9.392

PM7_Global_Hardness_ev 4.696

PM7_Global_Softness_ev 0.21294718909710392

PM7_Chemical_Potential_ev -4.715

PM7_Electronigativity_ev 4.715

PM7_Back_Donation_Energy_ev -1.174

PM7_Electrophilicity_ev 2.367038436967632

OPENEYE_Name (2~{S})-2-[[2-[[(2~{S})-2-[[(2~{S})-2-azaniumylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoate

SMILES C(=O)(CNC(=O)C(C)NC(=O)C(C)[NH3+])NC(C(=O)[O-])C

Canonical_SMILES O=C(N[C@H](C(=O)O)C)CNC(=O)[C@@H](NC(=O)[C@@H]([NH3+])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/h12-15H

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)/p+1/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:m/E:m/rA:40cCCCCCCCCCCCN+NNNOOOOO-HHHHHHHHHHHHHHHHHHHH/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;s12;/rC:;-.5,-2.5981,0;-1,-5.1962,0;-.866,2.2321,0;-.134,-3.9641,0;-.634,-6.5622,0;.866,1.2321,0;-.5,-.866,0;-1,-3.4641,0;-1.5,-6.0622,0;0,1.7321,0;-2.366,-5.5622,0;-1,-1.7321,0;-1.5,-4.3301,0;-.5,.866,0;1,0,0;.5,-2.5981,0;0,-5.1962,0;-1.7321,1.7321,0;-.866,3.2321,0;-.384,-4.3971,0;.116,-3.5311,0;.299,-4.2141,0;-.384,-6.1292,0;-.884,-6.9952,0;-.201,-6.8122,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-3.2141,0;-1.75,-6.4952,0;.25,2.1651,0;-2.616,-5.9952,0;-2.116,-5.1292,0;-1.5,-1.7321,0;-2,-4.3301,0;-1,.866,0;-2.799,-5.3122,0;

Duplicates ChEBI180618_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180618_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180618_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180618_s0_p7.sdf

Formula	C₁₁H₂₀N₄O₅
MW	288.3
InChIKey	SBGXWWCLHIOABR-PSJBGBNANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	40
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	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.37
logP	-2.0003
PSA	152.24
MR	69.733
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.79272
PM7_Total_Energy_ev	-3843.84893
PM7_Electronic_Energy_ev	-29299.14298
PM7_Dipole_Debye	3.62687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	-0.019
PM7_COSMO_Area_square_ang	265.45
PM7_COSMO_Volue_cubic_ang	329.71
PM7_Electron_Affinity_ev	0.019
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	9.392
PM7_Global_Hardness_ev	4.696
PM7_Global_Softness_ev	0.21294718909710392
PM7_Chemical_Potential_ev	-4.715
PM7_Electronigativity_ev	4.715
PM7_Back_Donation_Energy_ev	-1.174
PM7_Electrophilicity_ev	2.367038436967632
OPENEYE_Name	(2~{S})-2-[[2-[[(2~{S})-2-[[(2~{S})-2-azaniumylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoate
SMILES	C(=O)(CNC(=O)C(C)NC(=O)C(C)[NH3+])NC(C(=O)[O-])C
Canonical_SMILES	O=C(N[C@H](C(=O)O)C)CNC(=O)[C@@H](NC(=O)[C@@H]([NH3+])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/h12-15H
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)/p+1/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:m/E:m/rA:40cCCCCCCCCCCCN+NNNOOOOO-HHHHHHHHHHHHHHHHHHHH/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;s12;/rC:;-.5,-2.5981,0;-1,-5.1962,0;-.866,2.2321,0;-.134,-3.9641,0;-.634,-6.5622,0;.866,1.2321,0;-.5,-.866,0;-1,-3.4641,0;-1.5,-6.0622,0;0,1.7321,0;-2.366,-5.5622,0;-1,-1.7321,0;-1.5,-4.3301,0;-.5,.866,0;1,0,0;.5,-2.5981,0;0,-5.1962,0;-1.7321,1.7321,0;-.866,3.2321,0;-.384,-4.3971,0;.116,-3.5311,0;.299,-4.2141,0;-.384,-6.1292,0;-.884,-6.9952,0;-.201,-6.8122,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-3.2141,0;-1.75,-6.4952,0;.25,2.1651,0;-2.616,-5.9952,0;-2.116,-5.1292,0;-1.5,-1.7321,0;-2,-4.3301,0;-1,.866,0;-2.799,-5.3122,0;
Duplicates	ChEBI180618_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180618_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180618_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180618_s0_p7.sdf