CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18054_p7 (6797)

Formula C₁₃H₂₃N₄O₄

MW 299.35

InChIKey CBQVLMCHMFGPMX-NDNLNKHVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.88

logP -1.0465

PSA 133.82

MR 77.8215

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.03776

PM7_Total_Energy_ev -3826.02123

PM7_Electronic_Energy_ev -29749.02321

PM7_Dipole_Debye 16.40923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.943

PM7_LUMO_Energy_ev -3.399

PM7_COSMO_Area_square_ang 293.55

PM7_COSMO_Volue_cubic_ang 361.25

PM7_Electron_Affinity_ev 3.399

PM7_Ionization_Energy_ev 11.943

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -7.671

PM7_Electronigativity_ev 7.671

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 6.887200491573034

OPENEYE_Name (2~{S})-4-[4-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]-1~{H}-imidazol-3-ium-2-yl]-2-(trimethylammonio)butanoate

SMILES c1c([nH+]c([nH]1)CCC(C(=O)[O-])[N+](C)(C)C)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](Cc1c[nH]c([nH]1)CC[C@H]([N+](C)(C)C)C(=O)O)[NH3+]

InChI 1/C13H22N4O4/c1-17(2,3)10(13(20)21)4-5-11-15-7-8(16-11)6-9(14)12(18)19/h7,9-10H,4-6,14H2,1-3H3,(H2-,15,16,18,19,20,21)/p+1/fC13H23N4O4/h14-16H/q+1

InChI_3D 1S/C13H23N4O4/c1-17(2,3)10(13(20)21)4-5-11-15-7-8(16-11)6-9(14)12(18)19/h7,9-10,15-16H,4-6,14H2,1-3H3,(H-,18,19,20,21)/p+2/t9-,10-/m0/s1

AuxInfo 1/2/N:6,7,8,11,10,9,1,2,12,13,3,4,5,16,15,14,17,18,20,19,21/E:(1,2,3)(18,19)(20,21)/F:m/E:m/CRV:17+1,21-1/rA:44cCCCCCCCCCCCCCN+NN+N+OOO-O-HHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;s2;s3;s10;s4s9;s5s11;s2d3;s1s3;s12;s6s7s8s13;d4;d5;s4;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s16;s14;s16;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.9002,2.5204,0;4.4753,.9237,0;6.0704,2.4907,0;5.4267,1.2315,0;4.8112,3.1344,0;-1.2577,1.2606,0;2.2646,1.2597,0;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;6.5462,2.6446,0;5.9025,1.3853,0;4.951,1.0776,0;5.5806,.7557,0;4.3355,2.9805,0;5.2869,3.2883,0;4.6573,3.6101,0;-1.412,.785,0;-1.1034,1.7361,0;2.4184,.7839,0;2.1107,1.7354,0;3.3699,1.0917,0;3.0622,2.0431,0;-2.3632,1.0936,0;4.0136,2.3509,0;1.2948,-.4048,0;-3.3144,1.4023,0;-3.0057,2.3534,0;.4999,2.0426,0;-3.6356,2.0322,0;

Duplicates ChEBI18054_p7;ChEBI58361_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18054_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18054_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18054_p7.sdf

Formula	C₁₃H₂₃N₄O₄
MW	299.35
InChIKey	CBQVLMCHMFGPMX-NDNLNKHVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.88
logP	-1.0465
PSA	133.82
MR	77.8215
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.03776
PM7_Total_Energy_ev	-3826.02123
PM7_Electronic_Energy_ev	-29749.02321
PM7_Dipole_Debye	16.40923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.943
PM7_LUMO_Energy_ev	-3.399
PM7_COSMO_Area_square_ang	293.55
PM7_COSMO_Volue_cubic_ang	361.25
PM7_Electron_Affinity_ev	3.399
PM7_Ionization_Energy_ev	11.943
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-7.671
PM7_Electronigativity_ev	7.671
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	6.887200491573034
OPENEYE_Name	(2~{S})-4-[4-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]-1~{H}-imidazol-3-ium-2-yl]-2-(trimethylammonio)butanoate
SMILES	c1c([nH+]c([nH]1)CCC(C(=O)[O-])[N+](C)(C)C)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cc1c[nH]c([nH]1)CC[C@H]([N+](C)(C)C)C(=O)O)[NH3+]
InChI	1/C13H22N4O4/c1-17(2,3)10(13(20)21)4-5-11-15-7-8(16-11)6-9(14)12(18)19/h7,9-10H,4-6,14H2,1-3H3,(H2-,15,16,18,19,20,21)/p+1/fC13H23N4O4/h14-16H/q+1
InChI_3D	1S/C13H23N4O4/c1-17(2,3)10(13(20)21)4-5-11-15-7-8(16-11)6-9(14)12(18)19/h7,9-10,15-16H,4-6,14H2,1-3H3,(H-,18,19,20,21)/p+2/t9-,10-/m0/s1
AuxInfo	1/2/N:6,7,8,11,10,9,1,2,12,13,3,4,5,16,15,14,17,18,20,19,21/E:(1,2,3)(18,19)(20,21)/F:m/E:m/CRV:17+1,21-1/rA:44cCCCCCCCCCCCCCN+NN+N+OOO-O-HHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;s2;s3;s10;s4s9;s5s11;s2d3;s1s3;s12;s6s7s8s13;d4;d5;s4;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s16;s14;s16;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.9002,2.5204,0;4.4753,.9237,0;6.0704,2.4907,0;5.4267,1.2315,0;4.8112,3.1344,0;-1.2577,1.2606,0;2.2646,1.2597,0;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;6.5462,2.6446,0;5.9025,1.3853,0;4.951,1.0776,0;5.5806,.7557,0;4.3355,2.9805,0;5.2869,3.2883,0;4.6573,3.6101,0;-1.412,.785,0;-1.1034,1.7361,0;2.4184,.7839,0;2.1107,1.7354,0;3.3699,1.0917,0;3.0622,2.0431,0;-2.3632,1.0936,0;4.0136,2.3509,0;1.2948,-.4048,0;-3.3144,1.4023,0;-3.0057,2.3534,0;.4999,2.0426,0;-3.6356,2.0322,0;
Duplicates	ChEBI18054_p7;ChEBI58361_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18054_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18054_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18054_p7.sdf