CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02501_s0_p0 (2776)

Formula C₁₀H₁₈N₄O₅

MW 274.28

InChIKey UMOXFSXIFQOWTD-NOFIOHMWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.46

logP 0.2657

PSA 165.6

MR 65.8291

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.37359

PM7_Total_Energy_ev -3693.46968

PM7_Electronic_Energy_ev -23163.60571

PM7_Dipole_Debye 4.32346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9

PM7_LUMO_Energy_ev -0.004

PM7_COSMO_Area_square_ang 308.96

PM7_COSMO_Volue_cubic_ang 324.4

PM7_Electron_Affinity_ev 0.004

PM7_Ionization_Energy_ev 9

PM7_Energy_Gap_ev 8.996

PM7_Global_Hardness_ev 4.498

PM7_Global_Softness_ev 0.2223210315695865

PM7_Chemical_Potential_ev -4.502

PM7_Electronigativity_ev 4.502

PM7_Back_Donation_Energy_ev -1.1245

PM7_Electrophilicity_ev 2.2530017785682523

OPENEYE_Name (2~{S})-2-(3-carboxypropanoylamino)-5-guanidino-pentanoic acid

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

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

InChI 1/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/f/h11,13-14,16,18H,12H2

InChI_3D 1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/t6-/m0/s1

AuxInfo 1/1/N:7,8,5,6,9,10,1,2,3,4,11,12,14,13,15,16,18,17,19/E:(11,12)(16,17)(18,19)/F:7,8,5,6,9,10,1,2,3,4,11,12,14,13,15,18,16,19,17/rA:37cCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;s7;s7;s3s8;w4;s4;s1s10;s4s9;d1;d2;d3;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s14;s18;s19;/rC:;-1.5,-2.5981,0;-.866,2.2321,0;3,5.1962,0;-.5,-.866,0;-1,-1.7321,0;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;-2.5,-2.5981,0;-1.7321,1.7321,0;-1,-3.4641,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;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;-1.25,-3.8971,0;-1.299,3.4821,0;

Duplicates DB02501_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02501_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02501_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02501_s0_p0.sdf

Formula	C₁₀H₁₈N₄O₅
MW	274.28
InChIKey	UMOXFSXIFQOWTD-NOFIOHMWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.46
logP	0.2657
PSA	165.6
MR	65.8291
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.37359
PM7_Total_Energy_ev	-3693.46968
PM7_Electronic_Energy_ev	-23163.60571
PM7_Dipole_Debye	4.32346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9
PM7_LUMO_Energy_ev	-0.004
PM7_COSMO_Area_square_ang	308.96
PM7_COSMO_Volue_cubic_ang	324.4
PM7_Electron_Affinity_ev	0.004
PM7_Ionization_Energy_ev	9
PM7_Energy_Gap_ev	8.996
PM7_Global_Hardness_ev	4.498
PM7_Global_Softness_ev	0.2223210315695865
PM7_Chemical_Potential_ev	-4.502
PM7_Electronigativity_ev	4.502
PM7_Back_Donation_Energy_ev	-1.1245
PM7_Electrophilicity_ev	2.2530017785682523
OPENEYE_Name	(2~{S})-2-(3-carboxypropanoylamino)-5-guanidino-pentanoic acid
SMILES	C(=O)(CCC(=O)O)NC(C(=O)O)CCCNC(=N)N
Canonical_SMILES	NC(=N)NCCC[C@@H](C(=O)O)NC(=O)CCC(=O)O
InChI	1/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/f/h11,13-14,16,18H,12H2
InChI_3D	1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/t6-/m0/s1
AuxInfo	1/1/N:7,8,5,6,9,10,1,2,3,4,11,12,14,13,15,16,18,17,19/E:(11,12)(16,17)(18,19)/F:7,8,5,6,9,10,1,2,3,4,11,12,14,13,15,18,16,19,17/rA:37cCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;s7;s7;s3s8;w4;s4;s1s10;s4s9;d1;d2;d3;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s14;s18;s19;/rC:;-1.5,-2.5981,0;-.866,2.2321,0;3,5.1962,0;-.5,-.866,0;-1,-1.7321,0;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;-2.5,-2.5981,0;-1.7321,1.7321,0;-1,-3.4641,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;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;-1.25,-3.8971,0;-1.299,3.4821,0;
Duplicates	DB02501_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02501_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02501_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02501_s0_p0.sdf