CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03304_p7 (3581)

Formula C₇H₁₀N₅O

MW 180.19

InChIKey MEYMBLGOKYDGLZ-XVUCHMFENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.38

logP -0.8435

PSA 115.2

MR 50.0499

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.35194

PM7_Total_Energy_ev -2214.95419

PM7_Electronic_Energy_ev -12582.29721

PM7_Dipole_Debye 6.11415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.123

PM7_LUMO_Energy_ev -3.571

PM7_COSMO_Area_square_ang 193.66

PM7_COSMO_Volue_cubic_ang 195.86

PM7_Electron_Affinity_ev 3.571

PM7_Ionization_Energy_ev 12.123

PM7_Energy_Gap_ev 8.552

PM7_Global_Hardness_ev 4.276

PM7_Global_Softness_ev 0.23386342376052385

PM7_Chemical_Potential_ev -7.847

PM7_Electronigativity_ev 7.847

PM7_Back_Donation_Energy_ev -1.069

PM7_Electrophilicity_ev 7.200117984097287

OPENEYE_Name (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylammonium

SMILES c1c(c2c([nH]1)nc([nH]c2=O)N)C[NH3+]

Canonical_SMILES [NH3+]Cc1c[nH]c2c1c(=O)[nH]c(n2)N

InChI 1/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)/p+1/fC7H10N5O/h8,10,12H,9H2/q+1

InChI_3D 1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)/p+1

AuxInfo 1/1/N:7,1,3,2,4,5,6,12,11,9,8,10,13/F:m/rA:23nCCCCCCCNNNNN+OHHHHHHHHHH/rB:;d1s2;d2;s2;;s3;s4d6;s1s4;s5s6;s6;s7;d5;s1;s7;s7;s9;s10;s11;s11;s12;s12;s12;/rC:.592,-.8146,0;-.9578,-.311,0;;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;.309,.951,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-4.2081,-2.1939,0;.6181,1.9021,0;-1.8258,1.1969,0;1.092,-.8146,0;-.1665,1.1056,0;.7846,.7965,0;.1545,-2.1049,0;-3.1275,-.0623,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;.1426,2.0566,0;.7726,2.3776,0;1.0936,1.7476,0;

Duplicates DB03304_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03304_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03304_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03304_p7.sdf

Formula	C₇H₁₀N₅O
MW	180.19
InChIKey	MEYMBLGOKYDGLZ-XVUCHMFENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.38
logP	-0.8435
PSA	115.2
MR	50.0499
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.35194
PM7_Total_Energy_ev	-2214.95419
PM7_Electronic_Energy_ev	-12582.29721
PM7_Dipole_Debye	6.11415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.123
PM7_LUMO_Energy_ev	-3.571
PM7_COSMO_Area_square_ang	193.66
PM7_COSMO_Volue_cubic_ang	195.86
PM7_Electron_Affinity_ev	3.571
PM7_Ionization_Energy_ev	12.123
PM7_Energy_Gap_ev	8.552
PM7_Global_Hardness_ev	4.276
PM7_Global_Softness_ev	0.23386342376052385
PM7_Chemical_Potential_ev	-7.847
PM7_Electronigativity_ev	7.847
PM7_Back_Donation_Energy_ev	-1.069
PM7_Electrophilicity_ev	7.200117984097287
OPENEYE_Name	(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylammonium
SMILES	c1c(c2c([nH]1)nc([nH]c2=O)N)C[NH3+]
Canonical_SMILES	[NH3+]Cc1c[nH]c2c1c(=O)[nH]c(n2)N
InChI	1/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)/p+1/fC7H10N5O/h8,10,12H,9H2/q+1
InChI_3D	1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)/p+1
AuxInfo	1/1/N:7,1,3,2,4,5,6,12,11,9,8,10,13/F:m/rA:23nCCCCCCCNNNNN+OHHHHHHHHHH/rB:;d1s2;d2;s2;;s3;s4d6;s1s4;s5s6;s6;s7;d5;s1;s7;s7;s9;s10;s11;s11;s12;s12;s12;/rC:.592,-.8146,0;-.9578,-.311,0;;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;.309,.951,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-4.2081,-2.1939,0;.6181,1.9021,0;-1.8258,1.1969,0;1.092,-.8146,0;-.1665,1.1056,0;.7846,.7965,0;.1545,-2.1049,0;-3.1275,-.0623,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;.1426,2.0566,0;.7726,2.3776,0;1.0936,1.7476,0;
Duplicates	DB03304_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03304_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03304_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03304_p7.sdf