CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177704_p0 (93964)

Formula C₁₀H₁₆N₄O₅

MW 272.26

InChIKey GDQNPKRTTCRUSH-BNRJQTTKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.47

logP -0.7569

PSA 164.61

MR 63.1

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.60565

PM7_Total_Energy_ev -3666.59785

PM7_Electronic_Energy_ev -23028.17297

PM7_Dipole_Debye 3.23503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.863

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 300.29

PM7_COSMO_Volue_cubic_ang 317.03

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 9.863

PM7_Energy_Gap_ev 9.222

PM7_Global_Hardness_ev 4.611

PM7_Global_Softness_ev 0.2168726957276079

PM7_Chemical_Potential_ev -5.252

PM7_Electronigativity_ev 5.252

PM7_Back_Donation_Energy_ev -1.15275

PM7_Electrophilicity_ev 2.9910544350466277

OPENEYE_Name (2~{S})-3-[[(~{E})-4-amino-4-oxo-but-2-enoyl]amino]-2-[[(2~{S})-2-aminopropanoyl]amino]propanoic acid

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

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

InChI 1/C10H16N4O5/c1-5(11)9(17)14-6(10(18)19)4-13-8(16)3-2-7(12)15/h2-3,5-6H,4,11H2,1H3,(H2,12,15)(H,13,16)(H,14,17)(H,18,19)/f/h13-14,18H,12H2

InChI_3D 1S/C10H16N4O5/c1-5(11)9(17)14-6(10(18)19)4-13-8(16)3-2-7(12)15/h2-3,5-6H,4,11H2,1H3,(H2,12,15)(H,13,16)(H,14,17)(H,18,19)/b3-2+/t5-,6-/m0/s1

AuxInfo 1/1/N:7,1,2,8,9,10,3,4,5,6,12,11,13,14,15,16,17,18,19/E:(18,19)/F:7,1,2,8,9,10,3,4,5,6,12,11,13,14,15,16,17,19,18/rA:35cCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;s5s7;s6s8;s3;s9;s4s8;s5s10;d3;d4;d5;d6;s6;s1;s2;s7;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s14;s19;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-5.5,-2.5981,0;-4,-.7321,0;-7.5,-2.5981,0;-3,-1.7321,0;-6.5,-2.5981,0;-4,-1.7321,0;0,1.7321,0;-6.5,-3.5981,0;-2,-1.7321,0;-5,-1.7321,0;-1.5,.866,0;-2,0,0;-5,-3.4641,0;-4.866,-.2321,0;-3.134,-.2321,0;.5,0,0;-.25,-1.299,0;-7.5,-3.0981,0;-7.5,-2.0981,0;-8,-2.5981,0;-3,-2.2321,0;-3,-1.2321,0;-6.5,-2.0981,0;-4,-2.2321,0;-.25,2.1651,0;.5,1.7321,0;-6.067,-3.8481,0;-6.933,-3.8481,0;-1.75,-2.1651,0;-5.25,-1.299,0;-3.134,.2679,0;

Duplicates ChEBI177704_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177704_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177704_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177704_p0.sdf

Formula	C₁₀H₁₆N₄O₅
MW	272.26
InChIKey	GDQNPKRTTCRUSH-BNRJQTTKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.47
logP	-0.7569
PSA	164.61
MR	63.1
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.60565
PM7_Total_Energy_ev	-3666.59785
PM7_Electronic_Energy_ev	-23028.17297
PM7_Dipole_Debye	3.23503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.863
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	300.29
PM7_COSMO_Volue_cubic_ang	317.03
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	9.863
PM7_Energy_Gap_ev	9.222
PM7_Global_Hardness_ev	4.611
PM7_Global_Softness_ev	0.2168726957276079
PM7_Chemical_Potential_ev	-5.252
PM7_Electronigativity_ev	5.252
PM7_Back_Donation_Energy_ev	-1.15275
PM7_Electrophilicity_ev	2.9910544350466277
OPENEYE_Name	(2~{S})-3-[[(~{E})-4-amino-4-oxo-but-2-enoyl]amino]-2-[[(2~{S})-2-aminopropanoyl]amino]propanoic acid
SMILES	C(=CC(=O)NCC(C(=O)O)NC(=O)C(C)N)C(=O)N
Canonical_SMILES	O=C(/C=C/C(=O)N)NC[C@@H](C(=O)O)NC(=O)[C@@H](N)C
InChI	1/C10H16N4O5/c1-5(11)9(17)14-6(10(18)19)4-13-8(16)3-2-7(12)15/h2-3,5-6H,4,11H2,1H3,(H2,12,15)(H,13,16)(H,14,17)(H,18,19)/f/h13-14,18H,12H2
InChI_3D	1S/C10H16N4O5/c1-5(11)9(17)14-6(10(18)19)4-13-8(16)3-2-7(12)15/h2-3,5-6H,4,11H2,1H3,(H2,12,15)(H,13,16)(H,14,17)(H,18,19)/b3-2+/t5-,6-/m0/s1
AuxInfo	1/1/N:7,1,2,8,9,10,3,4,5,6,12,11,13,14,15,16,17,18,19/E:(18,19)/F:7,1,2,8,9,10,3,4,5,6,12,11,13,14,15,16,17,19,18/rA:35cCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;s5s7;s6s8;s3;s9;s4s8;s5s10;d3;d4;d5;d6;s6;s1;s2;s7;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s14;s19;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-5.5,-2.5981,0;-4,-.7321,0;-7.5,-2.5981,0;-3,-1.7321,0;-6.5,-2.5981,0;-4,-1.7321,0;0,1.7321,0;-6.5,-3.5981,0;-2,-1.7321,0;-5,-1.7321,0;-1.5,.866,0;-2,0,0;-5,-3.4641,0;-4.866,-.2321,0;-3.134,-.2321,0;.5,0,0;-.25,-1.299,0;-7.5,-3.0981,0;-7.5,-2.0981,0;-8,-2.5981,0;-3,-2.2321,0;-3,-1.2321,0;-6.5,-2.0981,0;-4,-2.2321,0;-.25,2.1651,0;.5,1.7321,0;-6.067,-3.8481,0;-6.933,-3.8481,0;-1.75,-2.1651,0;-5.25,-1.299,0;-3.134,.2679,0;
Duplicates	ChEBI177704_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177704_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177704_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177704_p0.sdf