CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17929_s0_p0_t0 (6720)

Formula C₈H₁₈N₄O₂

MW 202.26

InChIKey YDGMGEXADBMOMJ-OXWFUWDKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.56

logP 0.4554

PSA 102.44

MR 54.3376

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.92489

PM7_Total_Energy_ev -2560.6672

PM7_Electronic_Energy_ev -15116.19211

PM7_Dipole_Debye 3.94184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.462

PM7_LUMO_Energy_ev 0.269

PM7_COSMO_Area_square_ang 252.58

PM7_COSMO_Volue_cubic_ang 260.06

PM7_Electron_Affinity_ev -0.269

PM7_Ionization_Energy_ev 8.462

PM7_Energy_Gap_ev 8.731

PM7_Global_Hardness_ev 4.3655

PM7_Global_Softness_ev 0.2290688351849731

PM7_Chemical_Potential_ev -4.0965

PM7_Electronigativity_ev 4.0965

PM7_Back_Donation_Energy_ev -1.091375

PM7_Electrophilicity_ev 1.9220378249914098

OPENEYE_Name (2~{S})-2-amino-5-[(~{N},~{N}-dimethylcarbamimidoyl)amino]pentanoic acid

SMILES C(=O)(C(CCCNC(=N)N(C)C)N)O

Canonical_SMILES OC(=O)[C@H](CCCNC(=N)N(C)C)N

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)/f/h10-11,13H

InChI_3D 1S/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)/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,1,2,10,9,11,12,13,14/E:(1,2)(13,14)/F:3,4,5,6,7,8,1,2,10,9,11,12,14,13/E:(1,2)/rA:32cCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;w2;s8;s2s7;s2s3s4;d1;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s14;/rC:;-3.5,-4.3301,0;-3.5,-6.0622,0;-5,-5.1962,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-4,-3.4641,0;.366,-1.366,0;-2.5,-4.3301,0;-4,-5.1962,0;1,0,0;-.5,.866,0;-3.933,-6.3122,0;-3.067,-5.8122,0;-3.25,-6.4952,0;-5,-5.6962,0;-5,-4.6962,0;-5.5,-5.1962,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.933,-.616,0;-4.5,-3.4641,0;.799,-1.116,0;.366,-1.866,0;-2.25,-4.7631,0;-.25,1.299,0;

Duplicates ChEBI17929_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17929_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17929_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17929_s0_p0_t0.sdf

Formula	C₈H₁₈N₄O₂
MW	202.26
InChIKey	YDGMGEXADBMOMJ-OXWFUWDKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.56
logP	0.4554
PSA	102.44
MR	54.3376
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.92489
PM7_Total_Energy_ev	-2560.6672
PM7_Electronic_Energy_ev	-15116.19211
PM7_Dipole_Debye	3.94184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.462
PM7_LUMO_Energy_ev	0.269
PM7_COSMO_Area_square_ang	252.58
PM7_COSMO_Volue_cubic_ang	260.06
PM7_Electron_Affinity_ev	-0.269
PM7_Ionization_Energy_ev	8.462
PM7_Energy_Gap_ev	8.731
PM7_Global_Hardness_ev	4.3655
PM7_Global_Softness_ev	0.2290688351849731
PM7_Chemical_Potential_ev	-4.0965
PM7_Electronigativity_ev	4.0965
PM7_Back_Donation_Energy_ev	-1.091375
PM7_Electrophilicity_ev	1.9220378249914098
OPENEYE_Name	(2~{S})-2-amino-5-[(~{N},~{N}-dimethylcarbamimidoyl)amino]pentanoic acid
SMILES	C(=O)(C(CCCNC(=N)N(C)C)N)O
Canonical_SMILES	OC(=O)[C@H](CCCNC(=N)N(C)C)N
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)/f/h10-11,13H
InChI_3D	1S/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)/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,1,2,10,9,11,12,13,14/E:(1,2)(13,14)/F:3,4,5,6,7,8,1,2,10,9,11,12,14,13/E:(1,2)/rA:32cCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;w2;s8;s2s7;s2s3s4;d1;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s14;/rC:;-3.5,-4.3301,0;-3.5,-6.0622,0;-5,-5.1962,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-4,-3.4641,0;.366,-1.366,0;-2.5,-4.3301,0;-4,-5.1962,0;1,0,0;-.5,.866,0;-3.933,-6.3122,0;-3.067,-5.8122,0;-3.25,-6.4952,0;-5,-5.6962,0;-5,-4.6962,0;-5.5,-5.1962,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.933,-.616,0;-4.5,-3.4641,0;.799,-1.116,0;.366,-1.866,0;-2.25,-4.7631,0;-.25,1.299,0;
Duplicates	ChEBI17929_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17929_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17929_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17929_s0_p0_t0.sdf