CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01978_t1 (2227)

Formula C₇H₁₅N₅O

MW 185.23

InChIKey UCYXILDOFXGENE-ZBKVWAAHNA-O

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP 0.2743

PSA 84.75

MR 55.9943

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 393.10397

PM7_Total_Energy_ev -2270.79491

PM7_Electronic_Energy_ev -14253.67064

PM7_Dipole_Debye 3.22055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.071

PM7_LUMO_Energy_ev -8.033

PM7_COSMO_Area_square_ang 209.96

PM7_COSMO_Volue_cubic_ang 222.19

PM7_Electron_Affinity_ev 8.033

PM7_Ionization_Energy_ev 17.071

PM7_Energy_Gap_ev 9.038

PM7_Global_Hardness_ev 4.519

PM7_Global_Softness_ev 0.2212878955521133

PM7_Chemical_Potential_ev -12.552

PM7_Electronigativity_ev 12.552

PM7_Back_Donation_Energy_ev -1.12975

PM7_Electrophilicity_ev 17.432253153352512

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

SMILES c1[n+](c2c(n1C)C([NH2+]C(N2)N)O)C

Canonical_SMILES Cn1cn(c2c1N[C@@H](N)[NH2+][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/p+1/fC7H15N5O/h10H/q+2

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/p+1/t6-,7+/m0/s1

AuxInfo 1/1/N:7,6,1,2,3,4,5,12,10,11,9,8,13/F:m/CRV:12+1/rA:28cCCCCCCCN+NNN+NOHHHHHHHHHHHHHHH/rB:;d2;s2;;;;d1s3s6;s1s2s7;s3s5;s4s5;s5;s4;s1;s4;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s12;s13;s11;/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;-1.1275,1.3384,0;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;-1.3602,-.5957,0;-1.1414,-3.5417,0;-1.9557,-3.247,0;-.9574,1.8086,0;-1.0408,-.0387,0;

Duplicates DB01978_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01978_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01978_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01978_t1.sdf

Formula	C₇H₁₅N₅O
MW	185.23
InChIKey	UCYXILDOFXGENE-ZBKVWAAHNA-O
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	0.2743
PSA	84.75
MR	55.9943
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	393.10397
PM7_Total_Energy_ev	-2270.79491
PM7_Electronic_Energy_ev	-14253.67064
PM7_Dipole_Debye	3.22055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.071
PM7_LUMO_Energy_ev	-8.033
PM7_COSMO_Area_square_ang	209.96
PM7_COSMO_Volue_cubic_ang	222.19
PM7_Electron_Affinity_ev	8.033
PM7_Ionization_Energy_ev	17.071
PM7_Energy_Gap_ev	9.038
PM7_Global_Hardness_ev	4.519
PM7_Global_Softness_ev	0.2212878955521133
PM7_Chemical_Potential_ev	-12.552
PM7_Electronigativity_ev	12.552
PM7_Back_Donation_Energy_ev	-1.12975
PM7_Electrophilicity_ev	17.432253153352512
OPENEYE_Name	(2~{R},6~{S})-2-amino-7,9-dimethyl-1,2,3,6-tetrahydropurine-1,9-diium-6-ol
SMILES	c1[n+](c2c(n1C)C([NH2+]C(N2)N)O)C
Canonical_SMILES	Cn1cn(c2c1N[C@@H](N)[NH2+][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/p+1/fC7H15N5O/h10H/q+2
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/p+1/t6-,7+/m0/s1
AuxInfo	1/1/N:7,6,1,2,3,4,5,12,10,11,9,8,13/F:m/CRV:12+1/rA:28cCCCCCCCN+NNN+NOHHHHHHHHHHHHHHH/rB:;d2;s2;;;;d1s3s6;s1s2s7;s3s5;s4s5;s5;s4;s1;s4;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s12;s13;s11;/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;-1.1275,1.3384,0;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;-1.3602,-.5957,0;-1.1414,-3.5417,0;-1.9557,-3.247,0;-.9574,1.8086,0;-1.0408,-.0387,0;
Duplicates	DB01978_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01978_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01978_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01978_t1.sdf