CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16747_p7 (5866)

Formula C₆H₁₀N₂O₃

MW 158.16

InChIKey CEVQXWMPODOBRM-KDOJDUBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.88

logP -1.1866

PSA 108.03

MR 39.1263

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.59653

PM7_Total_Energy_ev -2129.66482

PM7_Electronic_Energy_ev -10580.73174

PM7_Dipole_Debye 10.44322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.915

PM7_LUMO_Energy_ev -0.24

PM7_COSMO_Area_square_ang 181.11

PM7_COSMO_Volue_cubic_ang 184.77

PM7_Electron_Affinity_ev 0.24

PM7_Ionization_Energy_ev 9.915

PM7_Energy_Gap_ev 9.675

PM7_Global_Hardness_ev 4.8375

PM7_Global_Softness_ev 0.20671834625322996

PM7_Chemical_Potential_ev -5.0775

PM7_Electronigativity_ev 5.0775

PM7_Back_Donation_Energy_ev -1.209375

PM7_Electrophilicity_ev 2.664703488372093

OPENEYE_Name (2~{S})-2-azaniumyl-4-carbamoyl-pent-4-enoate

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

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

InChI 1/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/f/h7H,8H2

InChI_3D 1S/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/p+1/t4-/m0/s1

AuxInfo 1/1/N:1,5,2,6,3,4,8,7,9,10,11/E:(10,11)/F:m/E:m/rA:21cCCCCCCNN+OOO-HHHHHHHHHH/rB:d1;s2;;s2;s4s5;s3;s6;d3;d4;s4;s1;s1;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;1,0,0;1.5,.866,0;1.134,-2.2321,0;1.5,-.866,0;2,-1.7321,0;1,1.7321,0;2.5,-2.5981,0;2.5,.866,0;.2679,-1.7321,0;1.134,-3.2321,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;2.433,-1.4821,0;.5,1.7321,0;1.25,2.1651,0;2.933,-2.3481,0;2.067,-2.8481,0;2.75,-3.0311,0;

Duplicates ChEBI16747_p7;ChEBI57879

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16747_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16747_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16747_p7.sdf

Formula	C₆H₁₀N₂O₃
MW	158.16
InChIKey	CEVQXWMPODOBRM-KDOJDUBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.88
logP	-1.1866
PSA	108.03
MR	39.1263
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.59653
PM7_Total_Energy_ev	-2129.66482
PM7_Electronic_Energy_ev	-10580.73174
PM7_Dipole_Debye	10.44322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.915
PM7_LUMO_Energy_ev	-0.24
PM7_COSMO_Area_square_ang	181.11
PM7_COSMO_Volue_cubic_ang	184.77
PM7_Electron_Affinity_ev	0.24
PM7_Ionization_Energy_ev	9.915
PM7_Energy_Gap_ev	9.675
PM7_Global_Hardness_ev	4.8375
PM7_Global_Softness_ev	0.20671834625322996
PM7_Chemical_Potential_ev	-5.0775
PM7_Electronigativity_ev	5.0775
PM7_Back_Donation_Energy_ev	-1.209375
PM7_Electrophilicity_ev	2.664703488372093
OPENEYE_Name	(2~{S})-2-azaniumyl-4-carbamoyl-pent-4-enoate
SMILES	C=C(C(=O)N)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CC(=C)C(=O)N
InChI	1/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/f/h7H,8H2
InChI_3D	1S/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/p+1/t4-/m0/s1
AuxInfo	1/1/N:1,5,2,6,3,4,8,7,9,10,11/E:(10,11)/F:m/E:m/rA:21cCCCCCCNN+OOO-HHHHHHHHHH/rB:d1;s2;;s2;s4s5;s3;s6;d3;d4;s4;s1;s1;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;1,0,0;1.5,.866,0;1.134,-2.2321,0;1.5,-.866,0;2,-1.7321,0;1,1.7321,0;2.5,-2.5981,0;2.5,.866,0;.2679,-1.7321,0;1.134,-3.2321,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;2.433,-1.4821,0;.5,1.7321,0;1.25,2.1651,0;2.933,-2.3481,0;2.067,-2.8481,0;2.75,-3.0311,0;
Duplicates	ChEBI16747_p7;ChEBI57879
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16747_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16747_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16747_p7.sdf