CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03185_t0 (3457)

Formula C₁₀H₁₄N₂O₅

MW 242.23

InChIKey MEPCJRCEYSZBDO-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.01

logP -1.6499

PSA 107.71

MR 56.8131

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.14162

PM7_Total_Energy_ev -3265.10977

PM7_Electronic_Energy_ev -20758.2739

PM7_Dipole_Debye 4.29718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.141

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 243.93

PM7_COSMO_Volue_cubic_ang 268.49

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 8.141

PM7_Energy_Gap_ev 7.77

PM7_Global_Hardness_ev 3.885

PM7_Global_Softness_ev 0.2574002574002574

PM7_Chemical_Potential_ev -4.256

PM7_Electronigativity_ev 4.256

PM7_Back_Donation_Energy_ev -0.97125

PM7_Electrophilicity_ev 2.3312144144144145

OPENEYE_Name 3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1~{H}-1,3-diazepin-2-one

SMILES C1=CNC(=O)N(C=C1)C2C(C(C(O2)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cccc[nH]c1=O

InChI 1/C10H14N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-4,6-9,13-15H,5H2,(H,11,16)/f/h11H

InChI_3D 1S/C10H14N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-4,6-9,13-15H,5H2,(H,11,16)/t6-,7-,8-,9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,10,8,6,7,9,5,11,12,17,15,16,13,14/F:m/rA:31cCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s6;s6;s7;s8;s3s5;s4s5s9;d5;s8s9;s6;s7;s10;s1;s2;s3;s4;s6;s7;s8;s9;s10;s10;s11;s15;s16;s17;/rC:;-.6316,.7845,0;1,.0014,0;-.4166,1.7644,0;1.3964,1.7712,0;-.1839,4.6795,0;.685,4.1817,0;-.9231,4.006,0;.4824,3.2008,0;-2.4369,3.1282,0;1.625,.7911,0;.4868,2.2008,0;2.1744,2.3995,0;-.5163,3.0921,0;.8387,6.0996,0;2.352,3.6491,0;-3.302,2.6265,0;-.2156,-.4511,0;-1.1183,.6701,0;1.2181,-.4485,0;-.809,2.0743,0;-.5572,5.0122,0;.8865,4.6393,0;-1.2185,4.4094,0;.9799,3.151,0;-2.6878,3.5607,0;-2.1861,2.6956,0;2.1129,.6819,0;.6334,6.5555,0;2.7219,3.9855,0;-3.7355,2.8757,0;

Duplicates DB03185_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03185_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03185_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03185_t0.sdf

Formula	C₁₀H₁₄N₂O₅
MW	242.23
InChIKey	MEPCJRCEYSZBDO-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.01
logP	-1.6499
PSA	107.71
MR	56.8131
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.14162
PM7_Total_Energy_ev	-3265.10977
PM7_Electronic_Energy_ev	-20758.2739
PM7_Dipole_Debye	4.29718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.141
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	243.93
PM7_COSMO_Volue_cubic_ang	268.49
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	8.141
PM7_Energy_Gap_ev	7.77
PM7_Global_Hardness_ev	3.885
PM7_Global_Softness_ev	0.2574002574002574
PM7_Chemical_Potential_ev	-4.256
PM7_Electronigativity_ev	4.256
PM7_Back_Donation_Energy_ev	-0.97125
PM7_Electrophilicity_ev	2.3312144144144145
OPENEYE_Name	3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1~{H}-1,3-diazepin-2-one
SMILES	C1=CNC(=O)N(C=C1)C2C(C(C(O2)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cccc[nH]c1=O
InChI	1/C10H14N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-4,6-9,13-15H,5H2,(H,11,16)/f/h11H
InChI_3D	1S/C10H14N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-4,6-9,13-15H,5H2,(H,11,16)/t6-,7-,8-,9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,10,8,6,7,9,5,11,12,17,15,16,13,14/F:m/rA:31cCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s6;s6;s7;s8;s3s5;s4s5s9;d5;s8s9;s6;s7;s10;s1;s2;s3;s4;s6;s7;s8;s9;s10;s10;s11;s15;s16;s17;/rC:;-.6316,.7845,0;1,.0014,0;-.4166,1.7644,0;1.3964,1.7712,0;-.1839,4.6795,0;.685,4.1817,0;-.9231,4.006,0;.4824,3.2008,0;-2.4369,3.1282,0;1.625,.7911,0;.4868,2.2008,0;2.1744,2.3995,0;-.5163,3.0921,0;.8387,6.0996,0;2.352,3.6491,0;-3.302,2.6265,0;-.2156,-.4511,0;-1.1183,.6701,0;1.2181,-.4485,0;-.809,2.0743,0;-.5572,5.0122,0;.8865,4.6393,0;-1.2185,4.4094,0;.9799,3.151,0;-2.6878,3.5607,0;-2.1861,2.6956,0;2.1129,.6819,0;.6334,6.5555,0;2.7219,3.9855,0;-3.7355,2.8757,0;
Duplicates	DB03185_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03185_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03185_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03185_t0.sdf