CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01843_p0 (2081)

Formula C₈H₁₃N₃O₇

MW 263.21

InChIKey KLJXQBRQPPSXPZ-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.45

logP -3.451

PSA 165.58

MR 59.1363

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.6813

PM7_Total_Energy_ev -3782.86021

PM7_Electronic_Energy_ev -24432.32914

PM7_Dipole_Debye 4.2923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.784

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 243.92

PM7_COSMO_Volue_cubic_ang 269.14

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 9.784

PM7_Energy_Gap_ev 9.229

PM7_Global_Hardness_ev 4.6145

PM7_Global_Softness_ev 0.21670820240546104

PM7_Chemical_Potential_ev -5.1695

PM7_Electronigativity_ev 5.1695

PM7_Back_Donation_Energy_ev -1.153625

PM7_Electrophilicity_ev 2.8956257720229712

OPENEYE_Name (5~{S},7~{R},8~{S},9~{S},10~{R})-3-amino-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)N1N

Canonical_SMILES OC[C@H]1O[C@@]2(NC(=O)N(C2=O)N)[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)/f/h10H

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)/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:31cCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHH/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;/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;4.3213,1.5962,0;4.8339,.8981,0;-1.2225,1.9679,0;-1.808,-.9585,0;.7449,2.77,0;1.4593,-3.7467,0;

Duplicates DB01843_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01843_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01843_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01843_p0.sdf

Formula	C₈H₁₃N₃O₇
MW	263.21
InChIKey	KLJXQBRQPPSXPZ-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.45
logP	-3.451
PSA	165.58
MR	59.1363
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.6813
PM7_Total_Energy_ev	-3782.86021
PM7_Electronic_Energy_ev	-24432.32914
PM7_Dipole_Debye	4.2923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.784
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	243.92
PM7_COSMO_Volue_cubic_ang	269.14
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	9.784
PM7_Energy_Gap_ev	9.229
PM7_Global_Hardness_ev	4.6145
PM7_Global_Softness_ev	0.21670820240546104
PM7_Chemical_Potential_ev	-5.1695
PM7_Electronigativity_ev	5.1695
PM7_Back_Donation_Energy_ev	-1.153625
PM7_Electrophilicity_ev	2.8956257720229712
OPENEYE_Name	(5~{S},7~{R},8~{S},9~{S},10~{R})-3-amino-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)N1N
Canonical_SMILES	OC[C@H]1O[C@@]2(NC(=O)N(C2=O)N)[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)/f/h10H
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)/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:31cCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHH/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;/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;4.3213,1.5962,0;4.8339,.8981,0;-1.2225,1.9679,0;-1.808,-.9585,0;.7449,2.77,0;1.4593,-3.7467,0;
Duplicates	DB01843_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01843_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01843_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01843_p0.sdf