CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17929_s0_p0_t1 (6721)

Formula C₈H₁₉N₄O₂

MW 203.26

InChIKey YDGMGEXADBMOMJ-YFGJFZAFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.53

logP -0.7475

PSA 118.05

MR 56.558

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.20752

PM7_Total_Energy_ev -2568.15327

PM7_Electronic_Energy_ev -16237.4438

PM7_Dipole_Debye 8.21239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.954

PM7_LUMO_Energy_ev -2.985

PM7_COSMO_Area_square_ang 238.75

PM7_COSMO_Volue_cubic_ang 253.02

PM7_Electron_Affinity_ev 2.985

PM7_Ionization_Energy_ev 12.954

PM7_Energy_Gap_ev 9.969

PM7_Global_Hardness_ev 4.9845

PM7_Global_Softness_ev 0.20062192797672784

PM7_Chemical_Potential_ev -7.9695

PM7_Electronigativity_ev 7.9695

PM7_Back_Donation_Energy_ev -1.246125

PM7_Electrophilicity_ev 6.37104325910322

OPENEYE_Name (2~{S})-5-[amino(dimethylamino)methylene]ammonio-2-azaniumyl-pentanoate

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

Canonical_SMILES OC(=O)[C@H](CCC/[NH]=C(/N(C)C)N)[NH3+]

InChI 1/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/p+1/fC8H19N4O2/h9,11H,10H2/q+1

InChI_3D 1S/C8H19N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6,11H,3-5,9-10H2,1-2H3,(H,13,14)/p+1/b11-8+/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,1,2,12,9,11,10,13,14/E:(1,2)(13,14)/F:m/E:m/rA:33cCCCCCCCCNNN+N+O-OHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2;s2s3s4;w2s7;s8;s1;d1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s12;s12;s12;/rC:;2.9641,-3.866,0;4.6962,-3.866,0;3.8301,-5.366,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.0981,-4.366,0;3.8301,-4.366,0;2.9641,-2.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;4.4462,-3.433,0;4.9462,-4.299,0;5.1292,-3.616,0;4.3301,-5.366,0;3.3301,-5.366,0;3.8301,-5.866,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;1.6651,-4.116,0;2.0981,-4.866,0;3.3971,-2.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI17929_s0_p0_t1;ChEBI17929_s0_p7_t0;ChEBI17929_s0_p7_t1;ChEBI58326_t0;ChEBI58326_t1;ChEBI181449_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17929_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17929_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17929_s0_p0_t1.sdf

Formula	C₈H₁₉N₄O₂
MW	203.26
InChIKey	YDGMGEXADBMOMJ-YFGJFZAFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.53
logP	-0.7475
PSA	118.05
MR	56.558
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.20752
PM7_Total_Energy_ev	-2568.15327
PM7_Electronic_Energy_ev	-16237.4438
PM7_Dipole_Debye	8.21239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.954
PM7_LUMO_Energy_ev	-2.985
PM7_COSMO_Area_square_ang	238.75
PM7_COSMO_Volue_cubic_ang	253.02
PM7_Electron_Affinity_ev	2.985
PM7_Ionization_Energy_ev	12.954
PM7_Energy_Gap_ev	9.969
PM7_Global_Hardness_ev	4.9845
PM7_Global_Softness_ev	0.20062192797672784
PM7_Chemical_Potential_ev	-7.9695
PM7_Electronigativity_ev	7.9695
PM7_Back_Donation_Energy_ev	-1.246125
PM7_Electrophilicity_ev	6.37104325910322
OPENEYE_Name	(2~{S})-5-[amino(dimethylamino)methylene]ammonio-2-azaniumyl-pentanoate
SMILES	C(=O)(C(CCC[NH+]=C(N)N(C)C)[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H](CCC/[NH]=C(/N(C)C)N)[NH3+]
InChI	1/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/p+1/fC8H19N4O2/h9,11H,10H2/q+1
InChI_3D	1S/C8H19N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6,11H,3-5,9-10H2,1-2H3,(H,13,14)/p+1/b11-8+/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,1,2,12,9,11,10,13,14/E:(1,2)(13,14)/F:m/E:m/rA:33cCCCCCCCCNNN+N+O-OHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2;s2s3s4;w2s7;s8;s1;d1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s12;s12;s12;/rC:;2.9641,-3.866,0;4.6962,-3.866,0;3.8301,-5.366,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.0981,-4.366,0;3.8301,-4.366,0;2.9641,-2.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;4.4462,-3.433,0;4.9462,-4.299,0;5.1292,-3.616,0;4.3301,-5.366,0;3.3301,-5.366,0;3.8301,-5.866,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;1.6651,-4.116,0;2.0981,-4.866,0;3.3971,-2.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI17929_s0_p0_t1;ChEBI17929_s0_p7_t0;ChEBI17929_s0_p7_t1;ChEBI58326_t0;ChEBI58326_t1;ChEBI181449_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17929_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17929_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17929_s0_p0_t1.sdf