CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2818_s0_p0 (848)

Formula C₈H₁₈N₄O₂

MW 202.26

InChIKey AKGWUHIOEVNNPC-DNLIQDCSNA-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 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP 1.0313

PSA 114.22

MR 53.6622

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.8149

PM7_Total_Energy_ev -2560.9201

PM7_Electronic_Energy_ev -15171.93351

PM7_Dipole_Debye 5.98671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev 0.457

PM7_COSMO_Area_square_ang 256.09

PM7_COSMO_Volue_cubic_ang 263.18

PM7_Electron_Affinity_ev -0.457

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 9.497

PM7_Global_Hardness_ev 4.7485

PM7_Global_Softness_ev 0.21059281878487943

PM7_Chemical_Potential_ev -4.2915

PM7_Electronigativity_ev 4.2915

PM7_Back_Donation_Energy_ev -1.187125

PM7_Electrophilicity_ev 1.9392410498052017

OPENEYE_Name ethyl (2~{S})-2-amino-5-guanidino-pentanoate

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

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

InChI 1/C8H18N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/f/h10,12H,11H2

InChI_3D 1S/C8H18N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/t6-/m0/s1

AuxInfo 1/1/N:3,7,4,5,6,8,1,2,11,9,10,12,13,14/E:(10,11)/F:m/rA:32cCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s1s5;w2;s2;s8;s2s6;d1;s1s7;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;/rC:;-2,-5.1962,0;-2.5,.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,.866,0;-.5,-.866,0;-1,-5.1962,0;-2.5,-6.0622,0;.366,-1.366,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-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;-1.5,1.366,0;-1.5,.366,0;-.933,-.616,0;-.75,-4.7631,0;-2.25,-6.4952,0;-3,-6.0622,0;.799,-1.116,0;.366,-1.866,0;-3,-4.3301,0;

Duplicates ChEBI2818_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2818_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2818_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2818_s0_p0.sdf

Formula	C₈H₁₈N₄O₂
MW	202.26
InChIKey	AKGWUHIOEVNNPC-DNLIQDCSNA-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	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	1.0313
PSA	114.22
MR	53.6622
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.8149
PM7_Total_Energy_ev	-2560.9201
PM7_Electronic_Energy_ev	-15171.93351
PM7_Dipole_Debye	5.98671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	0.457
PM7_COSMO_Area_square_ang	256.09
PM7_COSMO_Volue_cubic_ang	263.18
PM7_Electron_Affinity_ev	-0.457
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	9.497
PM7_Global_Hardness_ev	4.7485
PM7_Global_Softness_ev	0.21059281878487943
PM7_Chemical_Potential_ev	-4.2915
PM7_Electronigativity_ev	4.2915
PM7_Back_Donation_Energy_ev	-1.187125
PM7_Electrophilicity_ev	1.9392410498052017
OPENEYE_Name	ethyl (2~{S})-2-amino-5-guanidino-pentanoate
SMILES	C(=O)(C(CCCNC(=N)N)N)OCC
Canonical_SMILES	CCOC(=O)[C@H](CCCNC(=N)N)N
InChI	1/C8H18N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/f/h10,12H,11H2
InChI_3D	1S/C8H18N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/t6-/m0/s1
AuxInfo	1/1/N:3,7,4,5,6,8,1,2,11,9,10,12,13,14/E:(10,11)/F:m/rA:32cCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s1s5;w2;s2;s8;s2s6;d1;s1s7;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;/rC:;-2,-5.1962,0;-2.5,.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,.866,0;-.5,-.866,0;-1,-5.1962,0;-2.5,-6.0622,0;.366,-1.366,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-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;-1.5,1.366,0;-1.5,.366,0;-.933,-.616,0;-.75,-4.7631,0;-2.25,-6.4952,0;-3,-6.0622,0;.799,-1.116,0;.366,-1.866,0;-3,-4.3301,0;
Duplicates	ChEBI2818_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2818_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2818_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2818_s0_p0.sdf