CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03304_p0 (3580)

Formula C₇H₉N₅O

MW 179.18

InChIKey MEYMBLGOKYDGLZ-NKUVXRGSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.38

logP 0.5736

PSA 113.58

MR 48.7922

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.38428

PM7_Total_Energy_ev -2207.4412

PM7_Electronic_Energy_ev -12270.26549

PM7_Dipole_Debye 7.11565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev -0.167

PM7_COSMO_Area_square_ang 193.04

PM7_COSMO_Volue_cubic_ang 197.19

PM7_Electron_Affinity_ev 0.167

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 8.419

PM7_Global_Hardness_ev 4.2095

PM7_Global_Softness_ev 0.2375579047392802

PM7_Chemical_Potential_ev -4.3765

PM7_Electronigativity_ev 4.3765

PM7_Back_Donation_Energy_ev -1.052375

PM7_Electrophilicity_ev 2.275062626202637

OPENEYE_Name 2-amino-5-(aminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

SMILES c1c(c2c([nH]1)nc([nH]c2=O)N)CN

Canonical_SMILES NCc1c[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)/f/h10,12H,9H2

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)

AuxInfo 1/1/N:7,1,3,2,4,5,6,12,11,9,8,10,13/F:m/rA:22nCCCCCCCNNNNNOHHHHHHHHH/rB:;d1s2;d2;s2;;s3;s4d6;s1s4;s5s6;s6;s7;d5;s1;s7;s7;s9;s10;s11;s11;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;.2835,2.2737,0;1.1072,2.006,0;

Duplicates DB03304_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03304_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03304_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03304_p0.sdf

Formula	C₇H₉N₅O
MW	179.18
InChIKey	MEYMBLGOKYDGLZ-NKUVXRGSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.38
logP	0.5736
PSA	113.58
MR	48.7922
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.38428
PM7_Total_Energy_ev	-2207.4412
PM7_Electronic_Energy_ev	-12270.26549
PM7_Dipole_Debye	7.11565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	-0.167
PM7_COSMO_Area_square_ang	193.04
PM7_COSMO_Volue_cubic_ang	197.19
PM7_Electron_Affinity_ev	0.167
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	8.419
PM7_Global_Hardness_ev	4.2095
PM7_Global_Softness_ev	0.2375579047392802
PM7_Chemical_Potential_ev	-4.3765
PM7_Electronigativity_ev	4.3765
PM7_Back_Donation_Energy_ev	-1.052375
PM7_Electrophilicity_ev	2.275062626202637
OPENEYE_Name	2-amino-5-(aminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILES	c1c(c2c([nH]1)nc([nH]c2=O)N)CN
Canonical_SMILES	NCc1c[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)/f/h10,12H,9H2
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)
AuxInfo	1/1/N:7,1,3,2,4,5,6,12,11,9,8,10,13/F:m/rA:22nCCCCCCCNNNNNOHHHHHHHHH/rB:;d1s2;d2;s2;;s3;s4d6;s1s4;s5s6;s6;s7;d5;s1;s7;s7;s9;s10;s11;s11;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;.2835,2.2737,0;1.1072,2.006,0;
Duplicates	DB03304_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03304_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03304_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03304_p0.sdf