CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02488_p0 (2758)

Formula C₁₂H₂₁N₃O₄

MW 271.32

InChIKey WOCXRZLDLXIZRL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.29

logP -1.0574

PSA 116.22

MR 76.975

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.45492

PM7_Total_Energy_ev -3496.79432

PM7_Electronic_Energy_ev -25127.54275

PM7_Dipole_Debye 3.13211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.97

PM7_LUMO_Energy_ev -1.037

PM7_COSMO_Area_square_ang 290.73

PM7_COSMO_Volue_cubic_ang 337.74

PM7_Electron_Affinity_ev 1.037

PM7_Ionization_Energy_ev 9.97

PM7_Energy_Gap_ev 8.933

PM7_Global_Hardness_ev 4.4665

PM7_Global_Softness_ev 0.2238889510802642

PM7_Chemical_Potential_ev -5.5035

PM7_Electronigativity_ev 5.5035

PM7_Back_Donation_Energy_ev -1.116625

PM7_Electrophilicity_ev 3.390631618717116

OPENEYE_Name 2-[(2~{R})-2-[(1~{S},2~{R})-1-amino-2-hydroxy-propyl]-2-hydroxy-4-isobutyl-5-oxo-imidazol-1-yl]acetaldehyde

SMILES C1(=NC(N(C1=O)CC=O)(C(C(C)O)N)O)CC(C)C

Canonical_SMILES O=CCN1C(=O)C(=N[C@]1(O)[C@H]([C@H](O)C)N)CC(C)C

InChI 1/C12H21N3O4/c1-7(2)6-9-11(18)15(4-5-16)12(19,14-9)10(13)8(3)17/h5,7-8,10,17,19H,4,6,13H2,1-3H3

InChI_3D 1S/C12H21N3O4/c1-7(2)6-9-11(18)15(4-5-16)12(19,14-9)10(13)8(3)17/h5,7-8,10,17,19H,4,6,13H2,1-3H3/t8-,10+,12-/m1/s1

AuxInfo 1/0/N:5,6,7,9,3,8,11,12,1,10,2,4,15,13,14,17,19,16,18/E:(1,2)/rA:40cCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1;s3;s4;s5s6s8;s7s10;d1s4;s2s4s9;s10;d2;d3;s4;s12;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s15;s18;s19;/rC:;-.3065,.9519,0;.4976,3.5426,0;1.3131,.9519,0;-1.986,-1.0276,0;-1.7666,-2.4247,0;4.7364,-.579,0;-.5889,-.8082,0;.4992,2.5426,0;2.9106,.2375,0;-1.1777,-1.6165,0;3.8235,-.1708,0;1.0014,0,0;.5007,1.5426,0;2.5024,-.6754,0;-1.2577,1.2606,0;1.3629,4.0439,0;1.814,1.8174,0;4.2317,.7421,0;.0642,3.7919,0;-1.6915,-.6235,0;-2.2804,-1.4317,0;-2.3901,-.7332,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;-2.061,-2.8288,0;4.9405,-.1226,0;4.5323,-1.0354,0;5.1928,-.7831,0;-.1847,-1.1027,0;-.993,-.5138,0;.9992,2.5434,0;-.0008,2.5418,0;3.1148,.6939,0;-.7736,-1.9109,0;3.6194,-.6272,0;2.005,-.7268,0;2.7956,-1.0804,0;2.314,1.8169,0;4.7291,.7936,0;

Duplicates DB02488_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02488_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02488_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02488_p0.sdf

Formula	C₁₂H₂₁N₃O₄
MW	271.32
InChIKey	WOCXRZLDLXIZRL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.29
logP	-1.0574
PSA	116.22
MR	76.975
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.45492
PM7_Total_Energy_ev	-3496.79432
PM7_Electronic_Energy_ev	-25127.54275
PM7_Dipole_Debye	3.13211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.97
PM7_LUMO_Energy_ev	-1.037
PM7_COSMO_Area_square_ang	290.73
PM7_COSMO_Volue_cubic_ang	337.74
PM7_Electron_Affinity_ev	1.037
PM7_Ionization_Energy_ev	9.97
PM7_Energy_Gap_ev	8.933
PM7_Global_Hardness_ev	4.4665
PM7_Global_Softness_ev	0.2238889510802642
PM7_Chemical_Potential_ev	-5.5035
PM7_Electronigativity_ev	5.5035
PM7_Back_Donation_Energy_ev	-1.116625
PM7_Electrophilicity_ev	3.390631618717116
OPENEYE_Name	2-[(2~{R})-2-[(1~{S},2~{R})-1-amino-2-hydroxy-propyl]-2-hydroxy-4-isobutyl-5-oxo-imidazol-1-yl]acetaldehyde
SMILES	C1(=NC(N(C1=O)CC=O)(C(C(C)O)N)O)CC(C)C
Canonical_SMILES	O=CCN1C(=O)C(=N[C@]1(O)[C@H]([C@H](O)C)N)CC(C)C
InChI	1/C12H21N3O4/c1-7(2)6-9-11(18)15(4-5-16)12(19,14-9)10(13)8(3)17/h5,7-8,10,17,19H,4,6,13H2,1-3H3
InChI_3D	1S/C12H21N3O4/c1-7(2)6-9-11(18)15(4-5-16)12(19,14-9)10(13)8(3)17/h5,7-8,10,17,19H,4,6,13H2,1-3H3/t8-,10+,12-/m1/s1
AuxInfo	1/0/N:5,6,7,9,3,8,11,12,1,10,2,4,15,13,14,17,19,16,18/E:(1,2)/rA:40cCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1;s3;s4;s5s6s8;s7s10;d1s4;s2s4s9;s10;d2;d3;s4;s12;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s15;s18;s19;/rC:;-.3065,.9519,0;.4976,3.5426,0;1.3131,.9519,0;-1.986,-1.0276,0;-1.7666,-2.4247,0;4.7364,-.579,0;-.5889,-.8082,0;.4992,2.5426,0;2.9106,.2375,0;-1.1777,-1.6165,0;3.8235,-.1708,0;1.0014,0,0;.5007,1.5426,0;2.5024,-.6754,0;-1.2577,1.2606,0;1.3629,4.0439,0;1.814,1.8174,0;4.2317,.7421,0;.0642,3.7919,0;-1.6915,-.6235,0;-2.2804,-1.4317,0;-2.3901,-.7332,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;-2.061,-2.8288,0;4.9405,-.1226,0;4.5323,-1.0354,0;5.1928,-.7831,0;-.1847,-1.1027,0;-.993,-.5138,0;.9992,2.5434,0;-.0008,2.5418,0;3.1148,.6939,0;-.7736,-1.9109,0;3.6194,-.6272,0;2.005,-.7268,0;2.7956,-1.0804,0;2.314,1.8169,0;4.7291,.7936,0;
Duplicates	DB02488_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02488_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02488_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02488_p0.sdf