CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01843_p7 (2082)

Formula C₈H₁₄N₃O₇

MW 264.21

InChIKey KLJXQBRQPPSXPZ-JNBKUCTPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.45

logP -4.8681

PSA 167.2

MR 60.394

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.44494

PM7_Total_Energy_ev -3789.09776

PM7_Electronic_Energy_ev -24830.30967

PM7_Dipole_Debye 9.32112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.566

PM7_LUMO_Energy_ev -5.747

PM7_COSMO_Area_square_ang 247.83

PM7_COSMO_Volue_cubic_ang 275.31

PM7_Electron_Affinity_ev 5.747

PM7_Ionization_Energy_ev 13.566

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -9.6565

PM7_Electronigativity_ev 9.6565

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 11.925820725156669

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

SMILES C1(=O)C2(C(C(C(C(O2)CO)O)O)O)NC(=O)N1[NH3+]

Canonical_SMILES OC[C@H]1O[C@@]2(NC(=O)N(C2=O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C8H13N3O7/c9-11-6(16)8(10-7(11)17)5(15)4(14)3(13)2(1-12)18-8/h2-5,12-15H,1,9H2,(H,10,17)/p+1/fC8H14N3O7/h9-10H/q+1

InChI_3D 1S/C8H13N3O7/c9-11-6(16)8(10-7(11)17)5(15)4(14)3(13)2(1-12)18-8/h2-5,12-15H,1,9H2,(H,10,17)/p+1/t2-,3-,4+,5-,8+/m1/s1

AuxInfo 1/1/N:8,6,4,3,5,1,2,7,11,9,10,18,16,15,17,12,13,14/F:m/rA:32cCCCCCCCCNNN+OOOOOOOHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s2s7;s1s2;s10;d1;d2;s6s7;s3;s4;s5;s8;s3;s4;s5;s6;s8;s8;s9;s11;s11;s15;s16;s17;s18;s11;/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;2.617,-.8182,0;3.57,.5074,0;4.3761,1.0992,0;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;2.4649,-1.2945,0;4.672,.6962,0;4.0802,1.5022,0;-1.2225,1.9679,0;-1.808,-.9585,0;.7449,2.77,0;1.4593,-3.7467,0;4.7791,1.3951,0;

Duplicates DB01843_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01843_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01843_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01843_p7.sdf

Formula	C₈H₁₄N₃O₇
MW	264.21
InChIKey	KLJXQBRQPPSXPZ-JNBKUCTPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.45
logP	-4.8681
PSA	167.2
MR	60.394
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.44494
PM7_Total_Energy_ev	-3789.09776
PM7_Electronic_Energy_ev	-24830.30967
PM7_Dipole_Debye	9.32112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.566
PM7_LUMO_Energy_ev	-5.747
PM7_COSMO_Area_square_ang	247.83
PM7_COSMO_Volue_cubic_ang	275.31
PM7_Electron_Affinity_ev	5.747
PM7_Ionization_Energy_ev	13.566
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-9.6565
PM7_Electronigativity_ev	9.6565
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	11.925820725156669
OPENEYE_Name	[(5~{S},7~{R},8~{S},9~{S},10~{R})-8,9,10-trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]decan-3-yl]ammonium
SMILES	C1(=O)C2(C(C(C(C(O2)CO)O)O)O)NC(=O)N1[NH3+]
Canonical_SMILES	OC[C@H]1O[C@@]2(NC(=O)N(C2=O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C8H13N3O7/c9-11-6(16)8(10-7(11)17)5(15)4(14)3(13)2(1-12)18-8/h2-5,12-15H,1,9H2,(H,10,17)/p+1/fC8H14N3O7/h9-10H/q+1
InChI_3D	1S/C8H13N3O7/c9-11-6(16)8(10-7(11)17)5(15)4(14)3(13)2(1-12)18-8/h2-5,12-15H,1,9H2,(H,10,17)/p+1/t2-,3-,4+,5-,8+/m1/s1
AuxInfo	1/1/N:8,6,4,3,5,1,2,7,11,9,10,18,16,15,17,12,13,14/F:m/rA:32cCCCCCCCCNNN+OOOOOOOHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s2s7;s1s2;s10;d1;d2;s6s7;s3;s4;s5;s8;s3;s4;s5;s6;s8;s8;s9;s11;s11;s15;s16;s17;s18;s11;/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;2.617,-.8182,0;3.57,.5074,0;4.3761,1.0992,0;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;2.4649,-1.2945,0;4.672,.6962,0;4.0802,1.5022,0;-1.2225,1.9679,0;-1.808,-.9585,0;.7449,2.77,0;1.4593,-3.7467,0;4.7791,1.3951,0;
Duplicates	DB01843_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01843_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01843_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01843_p7.sdf