CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01823 (2054)

Formula C₈H₁₂N₂O₇

MW 248.19

InChIKey QRXBDPYWCAAAAI-XMBMESGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.8

logP -3.3465

PSA 148.35

MR 56.3346

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.95862

PM7_Total_Energy_ev -3584.16923

PM7_Electronic_Energy_ev -22184.33433

PM7_Dipole_Debye 2.90389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.692

PM7_LUMO_Energy_ev -0.691

PM7_COSMO_Area_square_ang 232.66

PM7_COSMO_Volue_cubic_ang 255.77

PM7_Electron_Affinity_ev 0.691

PM7_Ionization_Energy_ev 10.692

PM7_Energy_Gap_ev 10.001

PM7_Global_Hardness_ev 5.0005

PM7_Global_Softness_ev 0.1999800019998

PM7_Chemical_Potential_ev -5.6915

PM7_Electronigativity_ev 5.6915

PM7_Back_Donation_Energy_ev -1.250125

PM7_Electrophilicity_ev 3.2389933256674333

OPENEYE_Name (5~{R},7~{R},8~{S},9~{S},10~{R})-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione

SMILES C1(=O)C2(C(C(C(C(O2)CO)O)O)O)NC(=O)N1

Canonical_SMILES OC[C@H]1O[C@]2(NC(=O)NC2=O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C8H12N2O7/c11-1-2-3(12)4(13)5(14)8(17-2)6(15)9-7(16)10-8/h2-5,11-14H,1H2,(H2,9,10,15,16)/f/h9-10H

InChI_3D 1S/C8H12N2O7/c11-1-2-3(12)4(13)5(14)8(17-2)6(15)9-7(16)10-8/h2-5,11-14H,1H2,(H2,9,10,15,16)/t2-,3-,4+,5-,8-/m1/s1

AuxInfo 1/1/N:8,6,4,3,5,1,2,7,9,10,17,15,14,16,11,12,13/F:m/rA:29cCCCCCCCCNNOOOOOOOHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1s2;s2s7;d1;d2;s6s7;s3;s4;s5;s8;s3;s4;s5;s6;s8;s8;s9;s10;s14;s15;s16;s17;/rC:2.6088,.8144,0;3.575,-.5016,0;.5073,.8746,0;;1.5163,.8746,0;.5073,-.869,0;2.0197,-.0049,0;.8139,-2.5919,0;3.57,.5074,0;2.617,-.8182,0;2.2951,1.7639,0;4.3869,-1.0853,0;1.5163,-.869,0;-1.1364,1.4753,0;-1.3377,-1.1283,0;1.2146,2.5984,0;.9892,-3.5765,0;.5945,1.3669,0;-.3831,.3213,0;1.9866,1.0444,0;.038,-1.0415,0;1.3062,-2.5043,0;.3217,-2.6795,0;3.973,.8033,0;2.4649,-1.2945,0;-1.2225,1.9679,0;-1.808,-.9585,0;.7449,2.77,0;1.4593,-3.7467,0;

Duplicates DB01823

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01823.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01823.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01823.sdf

Formula	C₈H₁₂N₂O₇
MW	248.19
InChIKey	QRXBDPYWCAAAAI-XMBMESGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.8
logP	-3.3465
PSA	148.35
MR	56.3346
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.95862
PM7_Total_Energy_ev	-3584.16923
PM7_Electronic_Energy_ev	-22184.33433
PM7_Dipole_Debye	2.90389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.692
PM7_LUMO_Energy_ev	-0.691
PM7_COSMO_Area_square_ang	232.66
PM7_COSMO_Volue_cubic_ang	255.77
PM7_Electron_Affinity_ev	0.691
PM7_Ionization_Energy_ev	10.692
PM7_Energy_Gap_ev	10.001
PM7_Global_Hardness_ev	5.0005
PM7_Global_Softness_ev	0.1999800019998
PM7_Chemical_Potential_ev	-5.6915
PM7_Electronigativity_ev	5.6915
PM7_Back_Donation_Energy_ev	-1.250125
PM7_Electrophilicity_ev	3.2389933256674333
OPENEYE_Name	(5~{R},7~{R},8~{S},9~{S},10~{R})-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
SMILES	C1(=O)C2(C(C(C(C(O2)CO)O)O)O)NC(=O)N1
Canonical_SMILES	OC[C@H]1O[C@]2(NC(=O)NC2=O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C8H12N2O7/c11-1-2-3(12)4(13)5(14)8(17-2)6(15)9-7(16)10-8/h2-5,11-14H,1H2,(H2,9,10,15,16)/f/h9-10H
InChI_3D	1S/C8H12N2O7/c11-1-2-3(12)4(13)5(14)8(17-2)6(15)9-7(16)10-8/h2-5,11-14H,1H2,(H2,9,10,15,16)/t2-,3-,4+,5-,8-/m1/s1
AuxInfo	1/1/N:8,6,4,3,5,1,2,7,9,10,17,15,14,16,11,12,13/F:m/rA:29cCCCCCCCCNNOOOOOOOHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1s2;s2s7;d1;d2;s6s7;s3;s4;s5;s8;s3;s4;s5;s6;s8;s8;s9;s10;s14;s15;s16;s17;/rC:2.6088,.8144,0;3.575,-.5016,0;.5073,.8746,0;;1.5163,.8746,0;.5073,-.869,0;2.0197,-.0049,0;.8139,-2.5919,0;3.57,.5074,0;2.617,-.8182,0;2.2951,1.7639,0;4.3869,-1.0853,0;1.5163,-.869,0;-1.1364,1.4753,0;-1.3377,-1.1283,0;1.2146,2.5984,0;.9892,-3.5765,0;.5945,1.3669,0;-.3831,.3213,0;1.9866,1.0444,0;.038,-1.0415,0;1.3062,-2.5043,0;.3217,-2.6795,0;3.973,.8033,0;2.4649,-1.2945,0;-1.2225,1.9679,0;-1.808,-.9585,0;.7449,2.77,0;1.4593,-3.7467,0;
Duplicates	DB01823
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01823.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01823.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01823.sdf