CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185674_s0_p0 (100273)

Formula C₁₂H₂₄N₄O₄

MW 288.35

InChIKey ACQJWVPNGVNRCD-YUDXYUGXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 43

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 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.32

logP 1.1726

PSA 124.76

MR 73.6036

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.40752

PM7_Total_Energy_ev -3725.56034

PM7_Electronic_Energy_ev -26426.40907

PM7_Dipole_Debye 6.45651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.006

PM7_LUMO_Energy_ev 0.731

PM7_COSMO_Area_square_ang 324.74

PM7_COSMO_Volue_cubic_ang 362.66

PM7_Electron_Affinity_ev -0.731

PM7_Ionization_Energy_ev 9.006

PM7_Energy_Gap_ev 9.737

PM7_Global_Hardness_ev 4.8685

PM7_Global_Softness_ev 0.20540207456095305

PM7_Chemical_Potential_ev -4.1375

PM7_Electronigativity_ev 4.1375

PM7_Back_Donation_Energy_ev -1.217125

PM7_Electrophilicity_ev 1.7581294289822327

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

SMILES C(=O)(C(CC(=O)O)N)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)N

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/h14-15,17H

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)/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:4,5,6,7,8,9,11,10,2,1,3,12,13,14,15,16,20,18,17,19/E:(2,3,4)/rA:44cCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:;-1.5,-2.5981,0;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;-1,-1.7321,0;-.5,-.866,0;0,1.7321,0;3,3.4641,0;.366,-1.366,0;-.5,.866,0;.5,2.5981,0;2,3.4641,0;1,0,0;-2.5,-2.5981,0;2,1.7321,0;-1,-3.4641,0;-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;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;.433,1.4821,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;.25,3.0311,0;-1.25,-3.8971,0;

Duplicates ChEBI185674_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185674_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185674_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185674_s0_p0.sdf

Formula	C₁₂H₂₄N₄O₄
MW	288.35
InChIKey	ACQJWVPNGVNRCD-YUDXYUGXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	43
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	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.32
logP	1.1726
PSA	124.76
MR	73.6036
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.40752
PM7_Total_Energy_ev	-3725.56034
PM7_Electronic_Energy_ev	-26426.40907
PM7_Dipole_Debye	6.45651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.006
PM7_LUMO_Energy_ev	0.731
PM7_COSMO_Area_square_ang	324.74
PM7_COSMO_Volue_cubic_ang	362.66
PM7_Electron_Affinity_ev	-0.731
PM7_Ionization_Energy_ev	9.006
PM7_Energy_Gap_ev	9.737
PM7_Global_Hardness_ev	4.8685
PM7_Global_Softness_ev	0.20540207456095305
PM7_Chemical_Potential_ev	-4.1375
PM7_Electronigativity_ev	4.1375
PM7_Back_Donation_Energy_ev	-1.217125
PM7_Electrophilicity_ev	1.7581294289822327
OPENEYE_Name	(3~{S})-3-amino-4-[[(1~{R})-1-[[~{tert}-butyl(methyl)carbamoyl]amino]ethyl]amino]-4-oxo-butanoic acid
SMILES	C(=O)(C(CC(=O)O)N)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)N
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/h14-15,17H
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)/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:4,5,6,7,8,9,11,10,2,1,3,12,13,14,15,16,20,18,17,19/E:(2,3,4)/rA:44cCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:;-1.5,-2.5981,0;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;-1,-1.7321,0;-.5,-.866,0;0,1.7321,0;3,3.4641,0;.366,-1.366,0;-.5,.866,0;.5,2.5981,0;2,3.4641,0;1,0,0;-2.5,-2.5981,0;2,1.7321,0;-1,-3.4641,0;-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;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;.433,1.4821,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;.25,3.0311,0;-1.25,-3.8971,0;
Duplicates	ChEBI185674_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185674_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185674_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185674_s0_p0.sdf