CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03185_t1 (3458)

Formula C₁₀H₁₄N₂O₅

MW 242.23

InChIKey REAZVPWDNHJNAP-UHFFFAOYNA-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 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.7

logP -1.7909

PSA 102.59

MR 64.4634

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.14327

PM7_Total_Energy_ev -3264.99263

PM7_Electronic_Energy_ev -20887.75665

PM7_Dipole_Debye 7.61602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 241.07

PM7_COSMO_Volue_cubic_ang 268.65

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 8.722

PM7_Global_Hardness_ev 4.361

PM7_Global_Softness_ev 0.22930520522815867

PM7_Chemical_Potential_ev -5.04

PM7_Electronigativity_ev 5.04

PM7_Back_Donation_Energy_ev -1.09025

PM7_Electrophilicity_ev 2.912359550561798

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

SMILES C1C=CN(C(=O)N=C1)C2C(C(C(O2)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C=CCC=NC1=O

InChI 1/C10H14N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h2-4,6-9,13-15H,1,5H2

InChI_3D 1S/C10H14N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h2-4,6-9,13-15H,1,5H2/t6-,7-,8-,9-/m1/s1

AuxInfo 1/0/N:1,2,3,4,10,8,6,7,9,5,11,12,17,15,16,13,14/rA:31cCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:s1;s1;d2;;;s6;s6;s7;s8;d3s5;s4s5s9;d5;s8s9;s6;s7;s10;s1;s1;s2;s3;s4;s6;s7;s8;s9;s10;s10;s15;s16;s17;/rC:;.6316,-.7845,0;.215,.9799,0;1.6316,-.7831,0;2.028,.9867,0;4.5342,-1.1793,0;4.234,-.2239,0;3.7181,-1.7571,0;3.2325,-.2118,0;2.5364,-3.0479,0;1.1184,1.4163,0;2.2566,.0066,0;2.806,1.615,0;2.9124,-1.1641,0;6.1403,-.4845,0;4.0707,1.5185,0;1.8612,-3.7855,0;-.3094,-.3927,0;-.452,.2137,0;.416,-1.2356,0;-.1774,1.2898,0;1.8497,-1.233,0;4.7792,-1.6152,0;4.7241,-.1251,0;4.0488,-2.1321,0;3.2904,.2848,0;2.9052,-3.3855,0;2.1676,-2.7103,0;6.5417,-.7826,0;4.4785,1.8078,0;2.0117,-4.2623,0;

Duplicates DB03185_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03185_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03185_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03185_t1.sdf

Formula	C₁₀H₁₄N₂O₅
MW	242.23
InChIKey	REAZVPWDNHJNAP-UHFFFAOYNA-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	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.7
logP	-1.7909
PSA	102.59
MR	64.4634
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.14327
PM7_Total_Energy_ev	-3264.99263
PM7_Electronic_Energy_ev	-20887.75665
PM7_Dipole_Debye	7.61602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	241.07
PM7_COSMO_Volue_cubic_ang	268.65
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	8.722
PM7_Global_Hardness_ev	4.361
PM7_Global_Softness_ev	0.22930520522815867
PM7_Chemical_Potential_ev	-5.04
PM7_Electronigativity_ev	5.04
PM7_Back_Donation_Energy_ev	-1.09025
PM7_Electrophilicity_ev	2.912359550561798
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5~{H}-1,3-diazepin-2-one
SMILES	C1C=CN(C(=O)N=C1)C2C(C(C(O2)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C=CCC=NC1=O
InChI	1/C10H14N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h2-4,6-9,13-15H,1,5H2
InChI_3D	1S/C10H14N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h2-4,6-9,13-15H,1,5H2/t6-,7-,8-,9-/m1/s1
AuxInfo	1/0/N:1,2,3,4,10,8,6,7,9,5,11,12,17,15,16,13,14/rA:31cCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:s1;s1;d2;;;s6;s6;s7;s8;d3s5;s4s5s9;d5;s8s9;s6;s7;s10;s1;s1;s2;s3;s4;s6;s7;s8;s9;s10;s10;s15;s16;s17;/rC:;.6316,-.7845,0;.215,.9799,0;1.6316,-.7831,0;2.028,.9867,0;4.5342,-1.1793,0;4.234,-.2239,0;3.7181,-1.7571,0;3.2325,-.2118,0;2.5364,-3.0479,0;1.1184,1.4163,0;2.2566,.0066,0;2.806,1.615,0;2.9124,-1.1641,0;6.1403,-.4845,0;4.0707,1.5185,0;1.8612,-3.7855,0;-.3094,-.3927,0;-.452,.2137,0;.416,-1.2356,0;-.1774,1.2898,0;1.8497,-1.233,0;4.7792,-1.6152,0;4.7241,-.1251,0;4.0488,-2.1321,0;3.2904,.2848,0;2.9052,-3.3855,0;2.1676,-2.7103,0;6.5417,-.7826,0;4.4785,1.8078,0;2.0117,-4.2623,0;
Duplicates	DB03185_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03185_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03185_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03185_t1.sdf