CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177704_p7 (93965)

Formula C₁₀H₁₆N₄O₅

MW 272.26

InChIKey GDQNPKRTTCRUSH-WGAYFIHWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 35

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 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.76

logP -2.174

PSA 166.23

MR 64.3577

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.9618

PM7_Total_Energy_ev -3664.86081

PM7_Electronic_Energy_ev -24496.00935

PM7_Dipole_Debye 24.05874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.07

PM7_LUMO_Energy_ev -1.317

PM7_COSMO_Area_square_ang 272.07

PM7_COSMO_Volue_cubic_ang 316.42

PM7_Electron_Affinity_ev 1.317

PM7_Ionization_Energy_ev 8.07

PM7_Energy_Gap_ev 6.753

PM7_Global_Hardness_ev 3.3765

PM7_Global_Softness_ev 0.2961646675551607

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -0.844125

PM7_Electrophilicity_ev 3.2620971790315414

OPENEYE_Name (2~{S})-3-[[(~{E})-4-amino-4-oxo-but-2-enoyl]amino]-2-[[(2~{S})-2-azaniumylpropanoyl]amino]propanoate

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

Canonical_SMILES C[C@H]([NH3+])C(=O)N[C@H](C(=O)O)CNC(=O)/C=C/C(=O)N

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/h11,13-14H,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)/p+1/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:m/E:m/rA:35cCCCCCCCCCCNN+NNOOOOO-HHHHHHHHHHHHHHHH/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;s12;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.134,-3.2321,0;-5,-1.7321,0;-2.134,-4.2321,0;-3,-1.7321,0;-3.134,-4.2321,0;-4,-1.7321,0;0,1.7321,0;-4.134,-4.2321,0;-2,-1.7321,0;-4,-2.7321,0;-1.5,.866,0;-2,0,0;-2.2679,-2.7321,0;-5.5,-2.5981,0;-5.5,-.866,0;.5,0,0;-.25,-1.299,0;-2.134,-3.7321,0;-2.134,-4.7321,0;-1.634,-4.2321,0;-3,-2.2321,0;-3,-1.2321,0;-3.134,-4.7321,0;-4,-1.2321,0;-.25,2.1651,0;.5,1.7321,0;-4.134,-4.7321,0;-4.134,-3.7321,0;-1.75,-2.1651,0;-4.433,-2.9821,0;-4.634,-4.2321,0;

Duplicates ChEBI177704_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177704_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177704_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177704_p7.sdf

Formula	C₁₀H₁₆N₄O₅
MW	272.26
InChIKey	GDQNPKRTTCRUSH-WGAYFIHWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	35
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	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.76
logP	-2.174
PSA	166.23
MR	64.3577
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.9618
PM7_Total_Energy_ev	-3664.86081
PM7_Electronic_Energy_ev	-24496.00935
PM7_Dipole_Debye	24.05874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.07
PM7_LUMO_Energy_ev	-1.317
PM7_COSMO_Area_square_ang	272.07
PM7_COSMO_Volue_cubic_ang	316.42
PM7_Electron_Affinity_ev	1.317
PM7_Ionization_Energy_ev	8.07
PM7_Energy_Gap_ev	6.753
PM7_Global_Hardness_ev	3.3765
PM7_Global_Softness_ev	0.2961646675551607
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-0.844125
PM7_Electrophilicity_ev	3.2620971790315414
OPENEYE_Name	(2~{S})-3-[[(~{E})-4-amino-4-oxo-but-2-enoyl]amino]-2-[[(2~{S})-2-azaniumylpropanoyl]amino]propanoate
SMILES	C(=CC(=O)NCC(C(=O)[O-])NC(=O)C(C)[NH3+])C(=O)N
Canonical_SMILES	C[C@H]([NH3+])C(=O)N[C@H](C(=O)O)CNC(=O)/C=C/C(=O)N
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/h11,13-14H,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)/p+1/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:m/E:m/rA:35cCCCCCCCCCCNN+NNOOOOO-HHHHHHHHHHHHHHHH/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;s12;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.134,-3.2321,0;-5,-1.7321,0;-2.134,-4.2321,0;-3,-1.7321,0;-3.134,-4.2321,0;-4,-1.7321,0;0,1.7321,0;-4.134,-4.2321,0;-2,-1.7321,0;-4,-2.7321,0;-1.5,.866,0;-2,0,0;-2.2679,-2.7321,0;-5.5,-2.5981,0;-5.5,-.866,0;.5,0,0;-.25,-1.299,0;-2.134,-3.7321,0;-2.134,-4.7321,0;-1.634,-4.2321,0;-3,-2.2321,0;-3,-1.2321,0;-3.134,-4.7321,0;-4,-1.2321,0;-.25,2.1651,0;.5,1.7321,0;-4.134,-4.7321,0;-4.134,-3.7321,0;-1.75,-2.1651,0;-4.433,-2.9821,0;-4.634,-4.2321,0;
Duplicates	ChEBI177704_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177704_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177704_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177704_p7.sdf