CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7246_s0_p7 (3259)

Formula C₆H₁₀N₃O₄

MW 188.16

InChIKey RHVVRMJOHATSPD-SXQYSDMVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.17

logP 0.1926

PSA 138.67

MR 44.5621

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.83264

PM7_Total_Energy_ev -2613.77445

PM7_Electronic_Energy_ev -14017.64401

PM7_Dipole_Debye 8.60466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.684

PM7_LUMO_Energy_ev 3.235

PM7_COSMO_Area_square_ang 196.84

PM7_COSMO_Volue_cubic_ang 208.68

PM7_Electron_Affinity_ev -3.235

PM7_Ionization_Energy_ev 5.684

PM7_Energy_Gap_ev 8.919

PM7_Global_Hardness_ev 4.4595

PM7_Global_Softness_ev 0.22424038569346338

PM7_Chemical_Potential_ev -1.2245

PM7_Electronigativity_ev 1.2245

PM7_Back_Donation_Energy_ev -1.114875

PM7_Electrophilicity_ev 0.1681130451844377

OPENEYE_Name (2~{S})-2-[[amino(azaniumylidene)methyl]amino]pentanedioate

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

Canonical_SMILES NC(=[NH2])N[C@H](C(=O)O)CCC(=O)O

InChI 1/C6H11N3O4/c7-6(8)9-3(5(12)13)1-2-4(10)11/h3H,1-2H2,(H,10,11)(H,12,13)(H4,7,8,9)/p-1/fC6H10N3O4/h9H,7-8H2/q-1

InChI_3D 1S/C6H12N3O4/c7-6(8)9-3(5(12)13)1-2-4(10)11/h3,9H,1-2,7-8H2,(H,10,11)(H,12,13)/t3-/m0/s1

AuxInfo 1/1/N:5,4,6,1,2,3,7,8,9,10,12,11,13/E:(7,8)(10,11)(12,13)/F:m/E:m/rA:23cCCCCCCN+NNOOO-O-HHHHHHHHHH/rB:;;s1;s4;s2s5;d3;s3;s3s6;d1;d2;s1;s2;s4;s4;s5;s5;s6;s7;s8;s8;s9;s7;/rC:;-2.366,-2.0981,0;-.634,-4.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-1.5,-4.5981,0;.2321,-4.5981,0;-.634,-3.0981,0;1,0,0;-3.2321,-2.5981,0;-.5,.866,0;-2.366,-1.0981,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.75,-3.0311,0;-1.933,-4.3481,0;.2321,-5.0981,0;.6651,-4.3481,0;-.201,-2.8481,0;-1.5,-5.0981,0;

Duplicates ChEBI7246_s0_p7;ChEBI180917_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7246_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7246_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7246_s0_p7.sdf

Formula	C₆H₁₀N₃O₄
MW	188.16
InChIKey	RHVVRMJOHATSPD-SXQYSDMVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.17
logP	0.1926
PSA	138.67
MR	44.5621
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.83264
PM7_Total_Energy_ev	-2613.77445
PM7_Electronic_Energy_ev	-14017.64401
PM7_Dipole_Debye	8.60466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.684
PM7_LUMO_Energy_ev	3.235
PM7_COSMO_Area_square_ang	196.84
PM7_COSMO_Volue_cubic_ang	208.68
PM7_Electron_Affinity_ev	-3.235
PM7_Ionization_Energy_ev	5.684
PM7_Energy_Gap_ev	8.919
PM7_Global_Hardness_ev	4.4595
PM7_Global_Softness_ev	0.22424038569346338
PM7_Chemical_Potential_ev	-1.2245
PM7_Electronigativity_ev	1.2245
PM7_Back_Donation_Energy_ev	-1.114875
PM7_Electrophilicity_ev	0.1681130451844377
OPENEYE_Name	(2~{S})-2-[[amino(azaniumylidene)methyl]amino]pentanedioate
SMILES	C(=O)(CCC(C(=O)[O-])NC(=[NH2+])N)[O-]
Canonical_SMILES	NC(=[NH2])N[C@H](C(=O)O)CCC(=O)O
InChI	1/C6H11N3O4/c7-6(8)9-3(5(12)13)1-2-4(10)11/h3H,1-2H2,(H,10,11)(H,12,13)(H4,7,8,9)/p-1/fC6H10N3O4/h9H,7-8H2/q-1
InChI_3D	1S/C6H12N3O4/c7-6(8)9-3(5(12)13)1-2-4(10)11/h3,9H,1-2,7-8H2,(H,10,11)(H,12,13)/t3-/m0/s1
AuxInfo	1/1/N:5,4,6,1,2,3,7,8,9,10,12,11,13/E:(7,8)(10,11)(12,13)/F:m/E:m/rA:23cCCCCCCN+NNOOO-O-HHHHHHHHHH/rB:;;s1;s4;s2s5;d3;s3;s3s6;d1;d2;s1;s2;s4;s4;s5;s5;s6;s7;s8;s8;s9;s7;/rC:;-2.366,-2.0981,0;-.634,-4.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-1.5,-4.5981,0;.2321,-4.5981,0;-.634,-3.0981,0;1,0,0;-3.2321,-2.5981,0;-.5,.866,0;-2.366,-1.0981,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.75,-3.0311,0;-1.933,-4.3481,0;.2321,-5.0981,0;.6651,-4.3481,0;-.201,-2.8481,0;-1.5,-5.0981,0;
Duplicates	ChEBI7246_s0_p7;ChEBI180917_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7246_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7246_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7246_s0_p7.sdf