CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17151_p0_t1 (13377)

Formula C₈H₁₅N₄O₅

MW 247.23

InChIKey LJIRBXZDQGQUOO-VSUVKFFRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.26

logP -2.6604

PSA 152.13

MR 65.7102

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.4076

PM7_Total_Energy_ev -3399.36921

PM7_Electronic_Energy_ev -21950.44337

PM7_Dipole_Debye 12.03428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.056

PM7_LUMO_Energy_ev -4.659

PM7_COSMO_Area_square_ang 244.06

PM7_COSMO_Volue_cubic_ang 266.84

PM7_Electron_Affinity_ev 4.659

PM7_Ionization_Energy_ev 13.056

PM7_Energy_Gap_ev 8.397

PM7_Global_Hardness_ev 4.1985

PM7_Global_Softness_ev 0.23818030248898417

PM7_Chemical_Potential_ev -8.8575

PM7_Electronigativity_ev 8.8575

PM7_Back_Donation_Energy_ev -1.049625

PM7_Electrophilicity_ev 9.343254287245445

OPENEYE_Name 6-amino-3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,4-dihydro-1,3,5-triazin-5-ium-2-one

SMILES C1(=O)NC(=[NH+]CN1C2C(C(C(O2)CO)O)O)N

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

InChI 1/C8H14N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,13-15H,1-2H2,(H3,9,10,11,16)/p+1/fC8H15N4O5/h10-11H,9H2/q+1

InChI_3D 1S/C8H15N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,10,13-15H,1-2,9H2,(H,11,16)/t3-,4-,5-,6-/m1/s1

AuxInfo 1/1/N:8,3,6,4,5,7,2,1,12,11,9,10,17,15,16,13,14/F:m/rA:32cCCCCCCCCNNN+NOOOOOHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s2;s1s3s7;d2s3;s2;d1;s6s7;s4;s5;s8;s3;s3;s4;s5;s6;s7;s8;s8;s9;s11;s12;s12;s15;s16;s17;/rC:;.8675,-1.5027,0;1.735,0,0;.2076,2.9893,0;1.0744,2.4877,0;-.5344,2.3191,0;.8675,1.5077,0;-2.0521,1.4479,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;-.8675,.4974,0;-.1317,1.4034,0;1.2365,4.4049,0;2.7391,1.9478,0;-2.9194,.95,0;1.9079,.4692,0;2.2272,-.0878,0;-.1642,3.3236,0;1.2779,2.9444,0;-.8281,2.7237,0;1.3648,1.4558,0;-2.3011,1.8815,0;-1.8032,1.0142,0;-.4326,-1.2558,0;2.1676,-1.2558,0;1.3005,-2.7527,0;.4345,-2.7527,0;1.0332,4.8617,0;3.1105,2.2826,0;-3.3518,1.2011,0;

Duplicates DB17151_p0_t1;DB17151_p7_t0;DB17151_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17151_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17151_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17151_p0_t1.sdf

Formula	C₈H₁₅N₄O₅
MW	247.23
InChIKey	LJIRBXZDQGQUOO-VSUVKFFRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.26
logP	-2.6604
PSA	152.13
MR	65.7102
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.4076
PM7_Total_Energy_ev	-3399.36921
PM7_Electronic_Energy_ev	-21950.44337
PM7_Dipole_Debye	12.03428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.056
PM7_LUMO_Energy_ev	-4.659
PM7_COSMO_Area_square_ang	244.06
PM7_COSMO_Volue_cubic_ang	266.84
PM7_Electron_Affinity_ev	4.659
PM7_Ionization_Energy_ev	13.056
PM7_Energy_Gap_ev	8.397
PM7_Global_Hardness_ev	4.1985
PM7_Global_Softness_ev	0.23818030248898417
PM7_Chemical_Potential_ev	-8.8575
PM7_Electronigativity_ev	8.8575
PM7_Back_Donation_Energy_ev	-1.049625
PM7_Electrophilicity_ev	9.343254287245445
OPENEYE_Name	6-amino-3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,4-dihydro-1,3,5-triazin-5-ium-2-one
SMILES	C1(=O)NC(=[NH+]CN1C2C(C(C(O2)CO)O)O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C[NH]=C(NC1=O)N
InChI	1/C8H14N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,13-15H,1-2H2,(H3,9,10,11,16)/p+1/fC8H15N4O5/h10-11H,9H2/q+1
InChI_3D	1S/C8H15N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,10,13-15H,1-2,9H2,(H,11,16)/t3-,4-,5-,6-/m1/s1
AuxInfo	1/1/N:8,3,6,4,5,7,2,1,12,11,9,10,17,15,16,13,14/F:m/rA:32cCCCCCCCCNNN+NOOOOOHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s2;s1s3s7;d2s3;s2;d1;s6s7;s4;s5;s8;s3;s3;s4;s5;s6;s7;s8;s8;s9;s11;s12;s12;s15;s16;s17;/rC:;.8675,-1.5027,0;1.735,0,0;.2076,2.9893,0;1.0744,2.4877,0;-.5344,2.3191,0;.8675,1.5077,0;-2.0521,1.4479,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;-.8675,.4974,0;-.1317,1.4034,0;1.2365,4.4049,0;2.7391,1.9478,0;-2.9194,.95,0;1.9079,.4692,0;2.2272,-.0878,0;-.1642,3.3236,0;1.2779,2.9444,0;-.8281,2.7237,0;1.3648,1.4558,0;-2.3011,1.8815,0;-1.8032,1.0142,0;-.4326,-1.2558,0;2.1676,-1.2558,0;1.3005,-2.7527,0;.4345,-2.7527,0;1.0332,4.8617,0;3.1105,2.2826,0;-3.3518,1.2011,0;
Duplicates	DB17151_p0_t1;DB17151_p7_t0;DB17151_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17151_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17151_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17151_p0_t1.sdf