CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18054_p0 (6796)

Formula C₁₃H₂₃N₄O₄

MW 299.35

InChIKey CBQVLMCHMFGPMX-PWRXQZRKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -6.29

logP 0.1564

PSA 129.3

MR 75.6011

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.9432

PM7_Total_Energy_ev -3827.37019

PM7_Electronic_Energy_ev -29492.27951

PM7_Dipole_Debye 7.85379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.143

PM7_LUMO_Energy_ev -3.868

PM7_COSMO_Area_square_ang 297.68

PM7_COSMO_Volue_cubic_ang 376.63

PM7_Electron_Affinity_ev 3.868

PM7_Ionization_Energy_ev 12.143

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -8.0055

PM7_Electronigativity_ev 8.0055

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 7.744777069486405

OPENEYE_Name [(1~{S})-3-[4-[(2~{S})-2-amino-2-carboxy-ethyl]-1~{H}-imidazol-2-yl]-1-carboxy-propyl]-trimethyl-ammonium

SMILES c1c(nc([nH]1)CCC(C(=O)O)[N+](C)(C)C)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](Cc1c[nH]c(n1)CC[C@H]([N+](C)(C)C)C(=O)O)N

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/h15,18,20H/q+1

InChI_3D 1S/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/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:6,7,8,11,10,9,1,2,12,13,3,4,5,16,15,14,17,20,18,21,19/E:(1,2,3)/CRV:17+1,19-1/rA:44cCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/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;s20;s21;/rC:;.3065,-.9519,0;1.6196,0,0;-.063,-3.1572,0;4.7818,-.0282,0;3.8585,2.8262,0;3.2148,1.567,0;5.1177,2.1825,0;-.2824,-1.7601,0;2.5711,.3078,0;3.5225,.6155,0;-.8712,-2.5684,0;4.474,.9233,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;4.1662,1.8747,0;-.1688,-4.1516,0;4.1116,-.7705,0;.8511,-2.7517,0;5.7596,-.2374,0;-.4756,.1543,0;4.3342,2.9801,0;3.3828,2.6723,0;3.7046,3.3019,0;3.0609,2.0427,0;3.3687,1.0912,0;2.739,1.4131,0;5.2716,1.7067,0;4.9638,2.6582,0;5.5934,2.3364,0;.1218,-2.0546,0;-.6865,-1.4657,0;2.7249,-.168,0;2.4172,.7835,0;3.6764,.1398,0;3.3687,1.0912,0;-1.2753,-2.2739,0;4.9497,1.0771,0;.8064,1.0907,0;-1.2573,-3.8337,0;-1.9573,-3.3237,0;1.2552,-3.0461,0;5.9135,-.7131,0;

Duplicates ChEBI18054_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18054_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18054_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18054_p0.sdf

Formula	C₁₃H₂₃N₄O₄
MW	299.35
InChIKey	CBQVLMCHMFGPMX-PWRXQZRKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-6.29
logP	0.1564
PSA	129.3
MR	75.6011
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.9432
PM7_Total_Energy_ev	-3827.37019
PM7_Electronic_Energy_ev	-29492.27951
PM7_Dipole_Debye	7.85379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.143
PM7_LUMO_Energy_ev	-3.868
PM7_COSMO_Area_square_ang	297.68
PM7_COSMO_Volue_cubic_ang	376.63
PM7_Electron_Affinity_ev	3.868
PM7_Ionization_Energy_ev	12.143
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-8.0055
PM7_Electronigativity_ev	8.0055
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	7.744777069486405
OPENEYE_Name	[(1~{S})-3-[4-[(2~{S})-2-amino-2-carboxy-ethyl]-1~{H}-imidazol-2-yl]-1-carboxy-propyl]-trimethyl-ammonium
SMILES	c1c(nc([nH]1)CCC(C(=O)O)[N+](C)(C)C)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cc1c[nH]c(n1)CC[C@H]([N+](C)(C)C)C(=O)O)N
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/h15,18,20H/q+1
InChI_3D	1S/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/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:6,7,8,11,10,9,1,2,12,13,3,4,5,16,15,14,17,20,18,21,19/E:(1,2,3)/CRV:17+1,19-1/rA:44cCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/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;s20;s21;/rC:;.3065,-.9519,0;1.6196,0,0;-.063,-3.1572,0;4.7818,-.0282,0;3.8585,2.8262,0;3.2148,1.567,0;5.1177,2.1825,0;-.2824,-1.7601,0;2.5711,.3078,0;3.5225,.6155,0;-.8712,-2.5684,0;4.474,.9233,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;4.1662,1.8747,0;-.1688,-4.1516,0;4.1116,-.7705,0;.8511,-2.7517,0;5.7596,-.2374,0;-.4756,.1543,0;4.3342,2.9801,0;3.3828,2.6723,0;3.7046,3.3019,0;3.0609,2.0427,0;3.3687,1.0912,0;2.739,1.4131,0;5.2716,1.7067,0;4.9638,2.6582,0;5.5934,2.3364,0;.1218,-2.0546,0;-.6865,-1.4657,0;2.7249,-.168,0;2.4172,.7835,0;3.6764,.1398,0;3.3687,1.0912,0;-1.2753,-2.2739,0;4.9497,1.0771,0;.8064,1.0907,0;-1.2573,-3.8337,0;-1.9573,-3.3237,0;1.2552,-3.0461,0;5.9135,-.7131,0;
Duplicates	ChEBI18054_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18054_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18054_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18054_p0.sdf