CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03094_p0 (3374)

Formula C₈H₁₆N₄O₃

MW 216.24

InChIKey MOTCYKZNVUEYFO-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.08

logP -0.8293

PSA 121.68

MR 59.3703

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.07252

PM7_Total_Energy_ev -2829.51871

PM7_Electronic_Energy_ev -17715.34363

PM7_Dipole_Debye 2.62129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.778

PM7_LUMO_Energy_ev 0.211

PM7_COSMO_Area_square_ang 235.33

PM7_COSMO_Volue_cubic_ang 258.54

PM7_Electron_Affinity_ev -0.211

PM7_Ionization_Energy_ev 9.778

PM7_Energy_Gap_ev 9.989

PM7_Global_Hardness_ev 4.9945

PM7_Global_Softness_ev 0.20022024226649315

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -1.248625

PM7_Electrophilicity_ev 2.2907070027029732

OPENEYE_Name 2-[(2~{S},4~{S})-2-[(1~{S})-1-aminoethyl]-4-(aminomethyl)-5-oxo-imidazolidin-1-yl]acetic acid

SMILES C1(=O)C(NC(N1CC(=O)O)C(C)N)CN

Canonical_SMILES C[C@@H]([C@H]1N[C@H](C(=O)N1CC(=O)O)CN)N

InChI 1/C8H16N4O3/c1-4(10)7-11-5(2-9)8(15)12(7)3-6(13)14/h4-5,7,11H,2-3,9-10H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C8H16N4O3/c1-4(10)7-11-5(2-9)8(15)12(7)3-6(13)14/h4-5,7,11H,2-3,9-10H2,1H3,(H,13,14)/t4-,5-,7-/m0/s1

AuxInfo 1/1/N:5,7,6,8,3,2,4,1,11,12,9,10,14,15,13/E:(13,14)/F:5,7,6,8,3,2,4,1,11,12,9,10,15,14,13/rA:31cCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:;s1;;;s2;s3;s4s5;s3s4;s1s4s6;s7;s8;d1;d2;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s12;s15;/rC:;2.1751,-1.6194,0;-.3065,.9519,0;1.3131,.9519,0;2.6905,3.3321,0;1.5883,-.8097,0;-1.9057,.2411,0;2.1896,2.4666,0;.5007,1.5426,0;1.0014,0,0;-2.8195,-.165,0;3.0551,1.9657,0;-.5889,-.8082,0;1.7673,-2.5325,0;3.1698,-1.516,0;-.5571,1.3846,0;1.7695,.7478,0;3.1233,3.0816,0;2.2577,3.5825,0;2.9409,3.7648,0;1.1834,-1.1031,0;1.9931,-.5163,0;-1.7026,-.2158,0;-2.1087,.698,0;1.7569,2.717,0;.4999,2.0426,0;-2.872,-.6623,0;-3.2238,.1291,0;3.0546,1.4657,0;3.4884,2.2153,0;3.4632,-1.9208,0;

Duplicates DB03094_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03094_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03094_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03094_p0.sdf

Formula	C₈H₁₆N₄O₃
MW	216.24
InChIKey	MOTCYKZNVUEYFO-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.08
logP	-0.8293
PSA	121.68
MR	59.3703
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.07252
PM7_Total_Energy_ev	-2829.51871
PM7_Electronic_Energy_ev	-17715.34363
PM7_Dipole_Debye	2.62129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.778
PM7_LUMO_Energy_ev	0.211
PM7_COSMO_Area_square_ang	235.33
PM7_COSMO_Volue_cubic_ang	258.54
PM7_Electron_Affinity_ev	-0.211
PM7_Ionization_Energy_ev	9.778
PM7_Energy_Gap_ev	9.989
PM7_Global_Hardness_ev	4.9945
PM7_Global_Softness_ev	0.20022024226649315
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-1.248625
PM7_Electrophilicity_ev	2.2907070027029732
OPENEYE_Name	2-[(2~{S},4~{S})-2-[(1~{S})-1-aminoethyl]-4-(aminomethyl)-5-oxo-imidazolidin-1-yl]acetic acid
SMILES	C1(=O)C(NC(N1CC(=O)O)C(C)N)CN
Canonical_SMILES	C[C@@H]([C@H]1N[C@H](C(=O)N1CC(=O)O)CN)N
InChI	1/C8H16N4O3/c1-4(10)7-11-5(2-9)8(15)12(7)3-6(13)14/h4-5,7,11H,2-3,9-10H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C8H16N4O3/c1-4(10)7-11-5(2-9)8(15)12(7)3-6(13)14/h4-5,7,11H,2-3,9-10H2,1H3,(H,13,14)/t4-,5-,7-/m0/s1
AuxInfo	1/1/N:5,7,6,8,3,2,4,1,11,12,9,10,14,15,13/E:(13,14)/F:5,7,6,8,3,2,4,1,11,12,9,10,15,14,13/rA:31cCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:;s1;;;s2;s3;s4s5;s3s4;s1s4s6;s7;s8;d1;d2;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s12;s15;/rC:;2.1751,-1.6194,0;-.3065,.9519,0;1.3131,.9519,0;2.6905,3.3321,0;1.5883,-.8097,0;-1.9057,.2411,0;2.1896,2.4666,0;.5007,1.5426,0;1.0014,0,0;-2.8195,-.165,0;3.0551,1.9657,0;-.5889,-.8082,0;1.7673,-2.5325,0;3.1698,-1.516,0;-.5571,1.3846,0;1.7695,.7478,0;3.1233,3.0816,0;2.2577,3.5825,0;2.9409,3.7648,0;1.1834,-1.1031,0;1.9931,-.5163,0;-1.7026,-.2158,0;-2.1087,.698,0;1.7569,2.717,0;.4999,2.0426,0;-2.872,-.6623,0;-3.2238,.1291,0;3.0546,1.4657,0;3.4884,2.2153,0;3.4632,-1.9208,0;
Duplicates	DB03094_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03094_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03094_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03094_p0.sdf