CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01978_t0 (2226)

Formula C₇H₁₄N₅O

MW 184.22

InChIKey UCYXILDOFXGENE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.14

logP 0.0601

PSA 80.17

MR 55.0316

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.48334

PM7_Total_Energy_ev -2267.76436

PM7_Electronic_Energy_ev -13965.56037

PM7_Dipole_Debye 6.54748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.859

PM7_LUMO_Energy_ev -4.257

PM7_COSMO_Area_square_ang 206.57

PM7_COSMO_Volue_cubic_ang 217.78

PM7_Electron_Affinity_ev 4.257

PM7_Ionization_Energy_ev 12.859

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -8.558

PM7_Electronigativity_ev 8.558

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 8.51422506393862

OPENEYE_Name (2~{R},6~{S})-2-amino-7,9-dimethyl-1,2,3,6-tetrahydropurin-7-ium-6-ol

SMILES c1n(c2c([n+]1C)C(NC(N2)N)O)C

Canonical_SMILES Cn1cn(c2c1N[C@@H](N)N[C@H]2O)C

InChI 1/C7H14N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3,6-7,9-10,13H,8H2,1-2H3/q+1

InChI_3D 1S/C7H14N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3,6-7,9-10,13H,8H2,1-2H3/t6-,7+/m0/s1

AuxInfo 1/0/N:7,6,1,2,3,4,5,12,10,11,9,8,13/CRV:11+1/rA:27cCCCCCCCNN+NNNOHHHHHHHHHHHHHH/rB:;d2;s2;;;;s1s3s6;d1s2s7;s3s5;s4s5;s5;s4;s1;s4;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s12;s13;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.1348,-2.7774,0;2.1349,.7541,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-1.4635,-3.1593,0;-.6443,.7648,0;2.9178,-1.0115,0;.3221,.3824,0;-1.3605,-1.4273,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;-.0003,-2.5116,0;-1.3017,-.2592,0;-1.1414,-3.5417,0;-1.9557,-3.247,0;-.4742,1.235,0;

Duplicates DB01978_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01978_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01978_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01978_t0.sdf

Formula	C₇H₁₄N₅O
MW	184.22
InChIKey	UCYXILDOFXGENE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.14
logP	0.0601
PSA	80.17
MR	55.0316
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.48334
PM7_Total_Energy_ev	-2267.76436
PM7_Electronic_Energy_ev	-13965.56037
PM7_Dipole_Debye	6.54748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.859
PM7_LUMO_Energy_ev	-4.257
PM7_COSMO_Area_square_ang	206.57
PM7_COSMO_Volue_cubic_ang	217.78
PM7_Electron_Affinity_ev	4.257
PM7_Ionization_Energy_ev	12.859
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-8.558
PM7_Electronigativity_ev	8.558
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	8.51422506393862
OPENEYE_Name	(2~{R},6~{S})-2-amino-7,9-dimethyl-1,2,3,6-tetrahydropurin-7-ium-6-ol
SMILES	c1n(c2c([n+]1C)C(NC(N2)N)O)C
Canonical_SMILES	Cn1cn(c2c1N[C@@H](N)N[C@H]2O)C
InChI	1/C7H14N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3,6-7,9-10,13H,8H2,1-2H3/q+1
InChI_3D	1S/C7H14N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3,6-7,9-10,13H,8H2,1-2H3/t6-,7+/m0/s1
AuxInfo	1/0/N:7,6,1,2,3,4,5,12,10,11,9,8,13/CRV:11+1/rA:27cCCCCCCCNN+NNNOHHHHHHHHHHHHHH/rB:;d2;s2;;;;s1s3s6;d1s2s7;s3s5;s4s5;s5;s4;s1;s4;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s12;s13;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.1348,-2.7774,0;2.1349,.7541,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-1.4635,-3.1593,0;-.6443,.7648,0;2.9178,-1.0115,0;.3221,.3824,0;-1.3605,-1.4273,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;1.6593,.9087,0;2.6104,.5996,0;2.2894,1.2297,0;-.0003,-2.5116,0;-1.3017,-.2592,0;-1.1414,-3.5417,0;-1.9557,-3.247,0;-.4742,1.235,0;
Duplicates	DB01978_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01978_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01978_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01978_t0.sdf