CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01985_s0_p0 (2234)

Formula C₈H₁₆N₄O₃

MW 216.24

InChIKey SNEIUMQYRCDYCH-ADDAXODVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.34

logP 0.4208

PSA 128.3

MR 54.4433

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.5393

PM7_Total_Energy_ev -2829.73745

PM7_Electronic_Energy_ev -16615.63347

PM7_Dipole_Debye 4.84161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev 0.089

PM7_COSMO_Area_square_ang 256.67

PM7_COSMO_Volue_cubic_ang 265.76

PM7_Electron_Affinity_ev -0.089

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 9.043

PM7_Global_Hardness_ev 4.5215

PM7_Global_Softness_ev 0.22116554240849276

PM7_Chemical_Potential_ev -4.4325

PM7_Electronigativity_ev 4.4325

PM7_Back_Donation_Energy_ev -1.130375

PM7_Electrophilicity_ev 2.172625926130709

OPENEYE_Name (2~{S})-2-acetamido-5-guanidino-pentanoic acid

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

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

InChI 1/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/f/h9,11-12,14H,10H2

InChI_3D 1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1

AuxInfo 1/1/N:4,5,6,7,1,8,2,3,9,10,12,11,13,14,15/E:(9,10)(14,15)/F:4,5,6,7,1,8,2,3,9,10,12,11,13,15,14/rA:31cCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s2s6;w3;s3;s1s8;s3s7;d1;d2;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s12;s15;/rC:;-.866,2.2321,0;3,5.1962,0;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;3.5,4.3301,0;3.5,6.0622,0;-.5,.866,0;2,5.1962,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.433,3.2141,0;.567,3.7141,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;.433,1.4821,0;3.25,3.8971,0;4,6.0622,0;3.25,6.4952,0;-1,.866,0;1.75,5.6292,0;-1.299,3.4821,0;

Duplicates DB01985_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01985_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01985_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01985_s0_p0.sdf

Formula	C₈H₁₆N₄O₃
MW	216.24
InChIKey	SNEIUMQYRCDYCH-ADDAXODVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.34
logP	0.4208
PSA	128.3
MR	54.4433
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.5393
PM7_Total_Energy_ev	-2829.73745
PM7_Electronic_Energy_ev	-16615.63347
PM7_Dipole_Debye	4.84161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	0.089
PM7_COSMO_Area_square_ang	256.67
PM7_COSMO_Volue_cubic_ang	265.76
PM7_Electron_Affinity_ev	-0.089
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	9.043
PM7_Global_Hardness_ev	4.5215
PM7_Global_Softness_ev	0.22116554240849276
PM7_Chemical_Potential_ev	-4.4325
PM7_Electronigativity_ev	4.4325
PM7_Back_Donation_Energy_ev	-1.130375
PM7_Electrophilicity_ev	2.172625926130709
OPENEYE_Name	(2~{S})-2-acetamido-5-guanidino-pentanoic acid
SMILES	C(=O)(C)NC(C(=O)O)CCCNC(=N)N
Canonical_SMILES	NC(=N)NCCC[C@@H](C(=O)O)NC(=O)C
InChI	1/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/f/h9,11-12,14H,10H2
InChI_3D	1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
AuxInfo	1/1/N:4,5,6,7,1,8,2,3,9,10,12,11,13,14,15/E:(9,10)(14,15)/F:4,5,6,7,1,8,2,3,9,10,12,11,13,15,14/rA:31cCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s2s6;w3;s3;s1s8;s3s7;d1;d2;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s12;s15;/rC:;-.866,2.2321,0;3,5.1962,0;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;3.5,4.3301,0;3.5,6.0622,0;-.5,.866,0;2,5.1962,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.433,3.2141,0;.567,3.7141,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;.433,1.4821,0;3.25,3.8971,0;4,6.0622,0;3.25,6.4952,0;-1,.866,0;1.75,5.6292,0;-1.299,3.4821,0;
Duplicates	DB01985_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01985_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01985_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01985_s0_p0.sdf