CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02368 (2631)

Formula C₈H₁₅N₃O₄

MW 217.22

InChIKey WMQMIOYQXNRROC-MYJTYFAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.92

logP 0.5063

PSA 121.52

MR 51.4416

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.88983

PM7_Total_Energy_ev -2926.57819

PM7_Electronic_Energy_ev -17311.77665

PM7_Dipole_Debye 0.98816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.729

PM7_LUMO_Energy_ev 0.284

PM7_COSMO_Area_square_ang 239.59

PM7_COSMO_Volue_cubic_ang 268.36

PM7_Electron_Affinity_ev -0.284

PM7_Ionization_Energy_ev 9.729

PM7_Energy_Gap_ev 10.013

PM7_Global_Hardness_ev 5.0065

PM7_Global_Softness_ev 0.1997403375611705

PM7_Chemical_Potential_ev -4.7225

PM7_Electronigativity_ev 4.7225

PM7_Back_Donation_Energy_ev -1.251625

PM7_Electrophilicity_ev 2.227305128333167

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

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

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

InChI 1/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/f/h10-11,13H,9H2

InChI_3D 1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1

AuxInfo 1/1/N:4,5,6,7,1,8,2,3,9,11,10,12,13,15,14/E:(13,14)/F:4,5,6,7,1,8,2,3,9,11,10,12,15,13,14/rA:30cCCCCCCCCNNNOOOOHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s2s6;s3;s1s8;s3s7;d1;d2;d3;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;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;3.5,6.0622,0;-.5,.866,0;2,5.1962,0;1,0,0;-1.7321,1.7321,0;3.5,4.3301,0;-.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;4,6.0622,0;3.25,6.4952,0;-1,.866,0;1.75,5.6292,0;-1.299,3.4821,0;

Duplicates DB02368

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02368.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02368.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02368.sdf

Formula	C₈H₁₅N₃O₄
MW	217.22
InChIKey	WMQMIOYQXNRROC-MYJTYFAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.92
logP	0.5063
PSA	121.52
MR	51.4416
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.88983
PM7_Total_Energy_ev	-2926.57819
PM7_Electronic_Energy_ev	-17311.77665
PM7_Dipole_Debye	0.98816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.729
PM7_LUMO_Energy_ev	0.284
PM7_COSMO_Area_square_ang	239.59
PM7_COSMO_Volue_cubic_ang	268.36
PM7_Electron_Affinity_ev	-0.284
PM7_Ionization_Energy_ev	9.729
PM7_Energy_Gap_ev	10.013
PM7_Global_Hardness_ev	5.0065
PM7_Global_Softness_ev	0.1997403375611705
PM7_Chemical_Potential_ev	-4.7225
PM7_Electronigativity_ev	4.7225
PM7_Back_Donation_Energy_ev	-1.251625
PM7_Electrophilicity_ev	2.227305128333167
OPENEYE_Name	(2~{S})-2-acetamido-5-ureido-pentanoic acid
SMILES	C(=O)(C)NC(C(=O)O)CCCNC(=O)N
Canonical_SMILES	NC(=O)NCCC[C@@H](C(=O)O)NC(=O)C
InChI	1/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/f/h10-11,13H,9H2
InChI_3D	1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1
AuxInfo	1/1/N:4,5,6,7,1,8,2,3,9,11,10,12,13,15,14/E:(13,14)/F:4,5,6,7,1,8,2,3,9,11,10,12,15,13,14/rA:30cCCCCCCCCNNNOOOOHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s2s6;s3;s1s8;s3s7;d1;d2;d3;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;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;3.5,6.0622,0;-.5,.866,0;2,5.1962,0;1,0,0;-1.7321,1.7321,0;3.5,4.3301,0;-.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;4,6.0622,0;3.25,6.4952,0;-1,.866,0;1.75,5.6292,0;-1.299,3.4821,0;
Duplicates	DB02368
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02368.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02368.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02368.sdf