CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18265_t1 (6921)

Formula C₆H₅N₅O

MW 163.14

InChIKey HNXQXTQTPAJEJL-KVPWAFIMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.78

logP -0.1235

PSA 97.55

MR 42.3581

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.23078

PM7_Total_Energy_ev -2029.76195

PM7_Electronic_Energy_ev -10144.67793

PM7_Dipole_Debye 4.01657

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.654

PM7_LUMO_Energy_ev -1.258

PM7_COSMO_Area_square_ang 173.17

PM7_COSMO_Volue_cubic_ang 170.15

PM7_Electron_Affinity_ev 1.258

PM7_Ionization_Energy_ev 9.654

PM7_Energy_Gap_ev 8.396

PM7_Global_Hardness_ev 4.198

PM7_Global_Softness_ev 0.23820867079561697

PM7_Chemical_Potential_ev -5.456

PM7_Electronigativity_ev 5.456

PM7_Back_Donation_Energy_ev -1.0495

PM7_Electrophilicity_ev 3.5454902334444975

OPENEYE_Name 2-amino-3~{H}-pteridin-4-one

SMILES c1cnc2c(n1)c(=O)[nH]c(n2)N

Canonical_SMILES Nc1nc2nccnc2c(=O)[nH]1

InChI 1/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)/f/h11H,7H2

InChI_3D 1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,11,7,8,9,10,12/F:m/rA:17nCCCCCCNNNNNOHHHHH/rB:d1;;s3;s3;;s1d3;s2d4;s4d6;s5s6;s6;d5;s1;s2;s10;s11;s11;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;

Duplicates ChEBI18265_t1;ChEBI37105_t1;ChEBI44992

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18265_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18265_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18265_t1.sdf

Formula	C₆H₅N₅O
MW	163.14
InChIKey	HNXQXTQTPAJEJL-KVPWAFIMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.78
logP	-0.1235
PSA	97.55
MR	42.3581
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.23078
PM7_Total_Energy_ev	-2029.76195
PM7_Electronic_Energy_ev	-10144.67793
PM7_Dipole_Debye	4.01657
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.654
PM7_LUMO_Energy_ev	-1.258
PM7_COSMO_Area_square_ang	173.17
PM7_COSMO_Volue_cubic_ang	170.15
PM7_Electron_Affinity_ev	1.258
PM7_Ionization_Energy_ev	9.654
PM7_Energy_Gap_ev	8.396
PM7_Global_Hardness_ev	4.198
PM7_Global_Softness_ev	0.23820867079561697
PM7_Chemical_Potential_ev	-5.456
PM7_Electronigativity_ev	5.456
PM7_Back_Donation_Energy_ev	-1.0495
PM7_Electrophilicity_ev	3.5454902334444975
OPENEYE_Name	2-amino-3~{H}-pteridin-4-one
SMILES	c1cnc2c(n1)c(=O)[nH]c(n2)N
Canonical_SMILES	Nc1nc2nccnc2c(=O)[nH]1
InChI	1/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)/f/h11H,7H2
InChI_3D	1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,11,7,8,9,10,12/F:m/rA:17nCCCCCCNNNNNOHHHHH/rB:d1;;s3;s3;;s1d3;s2d4;s4d6;s5s6;s6;d5;s1;s2;s10;s11;s11;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;
Duplicates	ChEBI18265_t1;ChEBI37105_t1;ChEBI44992
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18265_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18265_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18265_t1.sdf