CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190453 (104464)

Formula C₆H₆N₄O

MW 150.14

InChIKey OLAFFPNXVJANFR-CVDRAIGGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.67

logP 0.4146

PSA 87.56

MR 41.1188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.37545

PM7_Total_Energy_ev -1857.77691

PM7_Electronic_Energy_ev -9129.70837

PM7_Dipole_Debye 4.91689

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.556

PM7_LUMO_Energy_ev -0.034

PM7_COSMO_Area_square_ang 165.47

PM7_COSMO_Volue_cubic_ang 160.11

PM7_Electron_Affinity_ev 0.034

PM7_Ionization_Energy_ev 8.556

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -4.295

PM7_Electronigativity_ev 4.295

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 2.164635648908707

OPENEYE_Name 2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

SMILES c1c[nH]c2c1c(=O)[nH]c(n2)N

Canonical_SMILES Nc1[nH]c(=O)c2c(n1)[nH]cc2

InChI 1/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H4,7,8,9,10,11)/f/h8,10H,7H2

InChI_3D 1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H4,7,8,9,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,10,8,7,9,11/F:m/rA:17nCCCCCCNNNNOHHHHHH/rB:d1;s1;d3;s3;;s4d6;s2s4;s5s6;s6;d5;s1;s2;s8;s9;s10;s10;/rC:;.592,-.8146,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-4.2081,-2.1939,0;-1.8258,1.1969,0;.1545,.4755,0;1.092,-.8146,0;.1545,-2.1049,0;-3.1275,-.0623,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;

Duplicates ChEBI190453

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190453.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190453.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190453.sdf

Formula	C₆H₆N₄O
MW	150.14
InChIKey	OLAFFPNXVJANFR-CVDRAIGGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.67
logP	0.4146
PSA	87.56
MR	41.1188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.37545
PM7_Total_Energy_ev	-1857.77691
PM7_Electronic_Energy_ev	-9129.70837
PM7_Dipole_Debye	4.91689
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.556
PM7_LUMO_Energy_ev	-0.034
PM7_COSMO_Area_square_ang	165.47
PM7_COSMO_Volue_cubic_ang	160.11
PM7_Electron_Affinity_ev	0.034
PM7_Ionization_Energy_ev	8.556
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-4.295
PM7_Electronigativity_ev	4.295
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	2.164635648908707
OPENEYE_Name	2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILES	c1c[nH]c2c1c(=O)[nH]c(n2)N
Canonical_SMILES	Nc1[nH]c(=O)c2c(n1)[nH]cc2
InChI	1/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H4,7,8,9,10,11)/f/h8,10H,7H2
InChI_3D	1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H4,7,8,9,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,10,8,7,9,11/F:m/rA:17nCCCCCCNNNNOHHHHHH/rB:d1;s1;d3;s3;;s4d6;s2s4;s5s6;s6;d5;s1;s2;s8;s9;s10;s10;/rC:;.592,-.8146,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-4.2081,-2.1939,0;-1.8258,1.1969,0;.1545,.4755,0;1.092,-.8146,0;.1545,-2.1049,0;-3.1275,-.0623,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;
Duplicates	ChEBI190453
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190453.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190453.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190453.sdf