CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185674_s0_p7 (100274)

Formula C₁₂H₂₄N₄O₄

MW 288.35

InChIKey ACQJWVPNGVNRCD-GAKSAGRZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.95

logP -0.2445

PSA 126.38

MR 74.8613

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.262

PM7_Total_Energy_ev -3724.0532

PM7_Electronic_Energy_ev -27153.88163

PM7_Dipole_Debye 8.825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -0.544

PM7_COSMO_Area_square_ang 316.89

PM7_COSMO_Volue_cubic_ang 359.12

PM7_Electron_Affinity_ev 0.544

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -4.6675

PM7_Electronigativity_ev 4.6675

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 2.6416340790590516

OPENEYE_Name (3~{S})-3-azaniumyl-4-[[(1~{R})-1-[[~{tert}-butyl(methyl)carbamoyl]amino]ethyl]amino]-4-oxo-butanoate

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

Canonical_SMILES C[C@@H](NC(=O)N(C(C)(C)C)C)NC(=O)[C@H](CC(=O)O)[NH3+]

InChI 1/C12H24N4O4/c1-7(14-10(19)8(13)6-9(17)18)15-11(20)16(5)12(2,3)4/h7-8H,6,13H2,1-5H3,(H,14,19)(H,15,20)(H,17,18)/f/h13-15H

InChI_3D 1S/C12H24N4O4/c1-7(14-10(19)8(13)6-9(17)18)15-11(20)16(5)12(2,3)4/h7-8H,6,13H2,1-5H3,(H,14,19)(H,15,20)(H,17,18)/p+1/t7-,8+/m1/s1

AuxInfo 1/1/N:4,5,6,7,8,9,11,10,2,1,3,12,13,14,15,16,18,20,17,19/E:(2,3,4)(17,18)/F:m/E:m/rA:44cCCCCCCCCCCCCN+NNNOOOO-HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s1s9;s4;s5s6s7;s10;s1s11;s3s11;s3s8s12;d1;d2;d3;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s13;s13;s14;s15;s13;/rC:;1.2321,-1.866,0;1.5,2.5981,0;-.866,2.2321,0;4,3.4641,0;3,2.4641,0;3,4.4641,0;1.5,4.3301,0;.366,-1.366,0;-.5,-.866,0;0,1.7321,0;3,3.4641,0;-1.366,-.366,0;-.5,.866,0;.5,2.5981,0;2,3.4641,0;1,0,0;1.2321,-2.866,0;2,1.7321,0;2.0981,-1.366,0;-1.116,1.799,0;-.616,2.6651,0;-1.299,2.4821,0;4,2.9641,0;4,3.9641,0;4.5,3.4641,0;3.5,2.4641,0;2.5,2.4641,0;3,1.9641,0;3.5,4.4641,0;2.5,4.4641,0;3,4.9641,0;1.067,4.0801,0;1.25,4.7631,0;1.933,4.5801,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;.433,1.4821,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;.25,3.0311,0;-1.799,-.116,0;

Duplicates ChEBI185674_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185674_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185674_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185674_s0_p7.sdf

Formula	C₁₂H₂₄N₄O₄
MW	288.35
InChIKey	ACQJWVPNGVNRCD-GAKSAGRZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.95
logP	-0.2445
PSA	126.38
MR	74.8613
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.262
PM7_Total_Energy_ev	-3724.0532
PM7_Electronic_Energy_ev	-27153.88163
PM7_Dipole_Debye	8.825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-0.544
PM7_COSMO_Area_square_ang	316.89
PM7_COSMO_Volue_cubic_ang	359.12
PM7_Electron_Affinity_ev	0.544
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-4.6675
PM7_Electronigativity_ev	4.6675
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	2.6416340790590516
OPENEYE_Name	(3~{S})-3-azaniumyl-4-[[(1~{R})-1-[[~{tert}-butyl(methyl)carbamoyl]amino]ethyl]amino]-4-oxo-butanoate
SMILES	C(=O)(C(CC(=O)[O-])[NH3+])NC(C)NC(=O)N(C)C(C)(C)C
Canonical_SMILES	C[C@@H](NC(=O)N(C(C)(C)C)C)NC(=O)[C@H](CC(=O)O)[NH3+]
InChI	1/C12H24N4O4/c1-7(14-10(19)8(13)6-9(17)18)15-11(20)16(5)12(2,3)4/h7-8H,6,13H2,1-5H3,(H,14,19)(H,15,20)(H,17,18)/f/h13-15H
InChI_3D	1S/C12H24N4O4/c1-7(14-10(19)8(13)6-9(17)18)15-11(20)16(5)12(2,3)4/h7-8H,6,13H2,1-5H3,(H,14,19)(H,15,20)(H,17,18)/p+1/t7-,8+/m1/s1
AuxInfo	1/1/N:4,5,6,7,8,9,11,10,2,1,3,12,13,14,15,16,18,20,17,19/E:(2,3,4)(17,18)/F:m/E:m/rA:44cCCCCCCCCCCCCN+NNNOOOO-HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s1s9;s4;s5s6s7;s10;s1s11;s3s11;s3s8s12;d1;d2;d3;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s13;s13;s14;s15;s13;/rC:;1.2321,-1.866,0;1.5,2.5981,0;-.866,2.2321,0;4,3.4641,0;3,2.4641,0;3,4.4641,0;1.5,4.3301,0;.366,-1.366,0;-.5,-.866,0;0,1.7321,0;3,3.4641,0;-1.366,-.366,0;-.5,.866,0;.5,2.5981,0;2,3.4641,0;1,0,0;1.2321,-2.866,0;2,1.7321,0;2.0981,-1.366,0;-1.116,1.799,0;-.616,2.6651,0;-1.299,2.4821,0;4,2.9641,0;4,3.9641,0;4.5,3.4641,0;3.5,2.4641,0;2.5,2.4641,0;3,1.9641,0;3.5,4.4641,0;2.5,4.4641,0;3,4.9641,0;1.067,4.0801,0;1.25,4.7631,0;1.933,4.5801,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;.433,1.4821,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;.25,3.0311,0;-1.799,-.116,0;
Duplicates	ChEBI185674_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185674_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185674_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185674_s0_p7.sdf