CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16820_s0_p0 (5925)

Formula C₁₃H₁₈N₄O₃

MW 278.31

InChIKey RSYYQCDERUOEFI-QWFQUIBKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 10

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 -0.78

logP 1.7147

PSA 128.3

MR 74.3448

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.43836

PM7_Total_Energy_ev -3470.2429

PM7_Electronic_Energy_ev -23272.32676

PM7_Dipole_Debye 7.85913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 314.62

PM7_COSMO_Volue_cubic_ang 338.8

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 8.319

PM7_Global_Hardness_ev 4.1595

PM7_Global_Softness_ev 0.24041351123933166

PM7_Chemical_Potential_ev -4.7945

PM7_Electronigativity_ev 4.7945

PM7_Back_Donation_Energy_ev -1.039875

PM7_Electrophilicity_ev 2.7632203690347397

OPENEYE_Name (2~{R})-2-benzamido-5-guanidino-pentanoic acid

SMILES c1ccc(cc1)C(=O)NC(C(=O)O)CCCNC(=N)N

Canonical_SMILES OC(=O)[C@H](NC(=O)c1ccccc1)CCCNC(=N)N

InChI 1/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/f/h14,16-17,19H,15H2

InChI_3D 1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1

AuxInfo 1/1/N:1,2,3,10,4,5,11,12,6,13,7,8,9,14,15,17,16,18,19,20/E:(2,3)(5,6)(14,15)(19,20)/F:1,2,3,10,4,5,11,12,6,13,7,8,9,14,15,17,16,18,20,19/E:(2,3)(5,6)/rA:38cCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s10;s10;s8s11;w9;s9;s7s13;s9s12;d7;d8;s8;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s17;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;1.866,4.5104,0;0,9.0104,0;.866,6.5104,0;.866,5.5104,0;.866,7.5104,0;.866,4.5104,0;-.866,8.5104,0;0,10.0104,0;.866,3.5104,0;.866,8.5104,0;-.866,3.5104,0;2.366,3.6444,0;2.366,5.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,6.5104,0;1.366,6.5104,0;1.366,5.5104,0;.366,5.5104,0;.366,7.5104,0;1.366,7.5104,0;.366,4.5104,0;-.866,8.0104,0;-.433,10.2604,0;.433,10.2604,0;1.299,3.2604,0;1.299,8.7604,0;2.866,5.3764,0;

Duplicates ChEBI16820_s0_p0;ChEBI90086_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16820_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16820_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16820_s0_p0.sdf

Formula	C₁₃H₁₈N₄O₃
MW	278.31
InChIKey	RSYYQCDERUOEFI-QWFQUIBKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	10
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	-0.78
logP	1.7147
PSA	128.3
MR	74.3448
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.43836
PM7_Total_Energy_ev	-3470.2429
PM7_Electronic_Energy_ev	-23272.32676
PM7_Dipole_Debye	7.85913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	314.62
PM7_COSMO_Volue_cubic_ang	338.8
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	8.319
PM7_Global_Hardness_ev	4.1595
PM7_Global_Softness_ev	0.24041351123933166
PM7_Chemical_Potential_ev	-4.7945
PM7_Electronigativity_ev	4.7945
PM7_Back_Donation_Energy_ev	-1.039875
PM7_Electrophilicity_ev	2.7632203690347397
OPENEYE_Name	(2~{R})-2-benzamido-5-guanidino-pentanoic acid
SMILES	c1ccc(cc1)C(=O)NC(C(=O)O)CCCNC(=N)N
Canonical_SMILES	OC(=O)[C@H](NC(=O)c1ccccc1)CCCNC(=N)N
InChI	1/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/f/h14,16-17,19H,15H2
InChI_3D	1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1
AuxInfo	1/1/N:1,2,3,10,4,5,11,12,6,13,7,8,9,14,15,17,16,18,19,20/E:(2,3)(5,6)(14,15)(19,20)/F:1,2,3,10,4,5,11,12,6,13,7,8,9,14,15,17,16,18,20,19/E:(2,3)(5,6)/rA:38cCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s10;s10;s8s11;w9;s9;s7s13;s9s12;d7;d8;s8;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s17;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;1.866,4.5104,0;0,9.0104,0;.866,6.5104,0;.866,5.5104,0;.866,7.5104,0;.866,4.5104,0;-.866,8.5104,0;0,10.0104,0;.866,3.5104,0;.866,8.5104,0;-.866,3.5104,0;2.366,3.6444,0;2.366,5.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,6.5104,0;1.366,6.5104,0;1.366,5.5104,0;.366,5.5104,0;.366,7.5104,0;1.366,7.5104,0;.366,4.5104,0;-.866,8.0104,0;-.433,10.2604,0;.433,10.2604,0;1.299,3.2604,0;1.299,8.7604,0;2.866,5.3764,0;
Duplicates	ChEBI16820_s0_p0;ChEBI90086_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16820_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16820_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16820_s0_p0.sdf