CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16475_s0_p7_t0 (5671)

Formula C₁₁H₁₈N₄O₄

MW 270.29

InChIKey BCBDSTMRDROHFP-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.36

logP -2.362

PSA 141.95

MR 77.2094

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.94391

PM7_Total_Energy_ev -3487.34759

PM7_Electronic_Energy_ev -24032.26969

PM7_Dipole_Debye 12.59077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -5.574

PM7_COSMO_Area_square_ang 265.43

PM7_COSMO_Volue_cubic_ang 312.64

PM7_Electron_Affinity_ev 5.574

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 3.373

PM7_Global_Hardness_ev 1.6865

PM7_Global_Softness_ev 0.5929439667951378

PM7_Chemical_Potential_ev -7.2605

PM7_Electronigativity_ev 7.2605

PM7_Back_Donation_Energy_ev -0.421625

PM7_Electrophilicity_ev 15.628479172843166

OPENEYE_Name (2~{R})-4-[4-[(2~{S})-2-amino-2-carboxylato-ethyl]imidazol-4-ylium-2-yl]-2-(methylammonio)butanoate

SMILES C1=NC(=N[C+]1CC(C(=O)[O-])N)CCC(C(=O)[O-])[NH2+]C

Canonical_SMILES C[NH2+][C@@H](C(=O)O)CCC1=N[C@@H](C=N1)C[C@@H](C(=O)O)N

InChI 1/C11H16N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H-,16,17,18,19)/f/h13H

InChI_3D 1S/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5-8,13H,2-4,12H2,1H3,(H,16,17)(H,18,19)/p+1/t6-,7+,8-/m1/s1

AuxInfo 1/2/N:6,9,7,8,1,3,10,11,2,4,5,14,15,13,12,16,18,17,19/E:(16,17)(18,19)/F:m/E:m/CRV:6+1,19-1/rA:35cCCC+CCCCCCCCNNNN+OOO-O-HHHHHHHHHHHHHHHH/rB:;s1;;;;s2;s3;s7;s4s8;s5s9;d2s3;d1s2;s10;s6s11;d4;d5;s4;s5;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s15;s15;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9002,2.5204,0;4.4753,.9237,0;6.0704,2.4907,0;2.2646,1.2597,0;-1.2577,1.2606,0;3.216,1.5674,0;-2.2089,1.5692,0;4.1675,1.8752,0;.5007,1.5426,0;1.0014,0,0;-3.16,1.8779,0;5.119,2.1829,0;-.9221,2.7287,0;3.8051,.1814,0;-2.5696,3.2633,0;5.4531,.7145,0;-.2944,-.4041,0;5.9166,2.9664,0;6.2243,2.0149,0;6.5462,2.6445,0;2.1107,1.7354,0;2.4184,.7839,0;-1.412,.785,0;-1.1034,1.7361,0;3.0622,2.0431,0;3.3699,1.0917,0;-2.3632,1.0936,0;4.0136,2.3509,0;-3.5315,1.5431,0;-3.2642,2.3669,0;5.2728,1.7072,0;4.9651,2.6587,0;

Duplicates ChEBI16475_s0_p7_t0;ChEBI57784_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16475_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16475_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16475_s0_p7_t0.sdf

Formula	C₁₁H₁₈N₄O₄
MW	270.29
InChIKey	BCBDSTMRDROHFP-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.36
logP	-2.362
PSA	141.95
MR	77.2094
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.94391
PM7_Total_Energy_ev	-3487.34759
PM7_Electronic_Energy_ev	-24032.26969
PM7_Dipole_Debye	12.59077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-5.574
PM7_COSMO_Area_square_ang	265.43
PM7_COSMO_Volue_cubic_ang	312.64
PM7_Electron_Affinity_ev	5.574
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	3.373
PM7_Global_Hardness_ev	1.6865
PM7_Global_Softness_ev	0.5929439667951378
PM7_Chemical_Potential_ev	-7.2605
PM7_Electronigativity_ev	7.2605
PM7_Back_Donation_Energy_ev	-0.421625
PM7_Electrophilicity_ev	15.628479172843166
OPENEYE_Name	(2~{R})-4-[4-[(2~{S})-2-amino-2-carboxylato-ethyl]imidazol-4-ylium-2-yl]-2-(methylammonio)butanoate
SMILES	C1=NC(=N[C+]1CC(C(=O)[O-])N)CCC(C(=O)[O-])[NH2+]C
Canonical_SMILES	C[NH2+][C@@H](C(=O)O)CCC1=N[C@@H](C=N1)C[C@@H](C(=O)O)N
InChI	1/C11H16N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H-,16,17,18,19)/f/h13H
InChI_3D	1S/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5-8,13H,2-4,12H2,1H3,(H,16,17)(H,18,19)/p+1/t6-,7+,8-/m1/s1
AuxInfo	1/2/N:6,9,7,8,1,3,10,11,2,4,5,14,15,13,12,16,18,17,19/E:(16,17)(18,19)/F:m/E:m/CRV:6+1,19-1/rA:35cCCC+CCCCCCCCNNNN+OOO-O-HHHHHHHHHHHHHHHH/rB:;s1;;;;s2;s3;s7;s4s8;s5s9;d2s3;d1s2;s10;s6s11;d4;d5;s4;s5;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s15;s15;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9002,2.5204,0;4.4753,.9237,0;6.0704,2.4907,0;2.2646,1.2597,0;-1.2577,1.2606,0;3.216,1.5674,0;-2.2089,1.5692,0;4.1675,1.8752,0;.5007,1.5426,0;1.0014,0,0;-3.16,1.8779,0;5.119,2.1829,0;-.9221,2.7287,0;3.8051,.1814,0;-2.5696,3.2633,0;5.4531,.7145,0;-.2944,-.4041,0;5.9166,2.9664,0;6.2243,2.0149,0;6.5462,2.6445,0;2.1107,1.7354,0;2.4184,.7839,0;-1.412,.785,0;-1.1034,1.7361,0;3.0622,2.0431,0;3.3699,1.0917,0;-2.3632,1.0936,0;4.0136,2.3509,0;-3.5315,1.5431,0;-3.2642,2.3669,0;5.2728,1.7072,0;4.9651,2.6587,0;
Duplicates	ChEBI16475_s0_p7_t0;ChEBI57784_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16475_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16475_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16475_s0_p7_t0.sdf