CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28889 (8476)

Formula C₆H₈N₄

MW 136.16

InChIKey IDAICLIJTRXNER-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.9

logP 0.59

PSA 49.84

MR 44.3994

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.15996

PM7_Total_Energy_ev -1589.20058

PM7_Electronic_Energy_ev -8048.55582

PM7_Dipole_Debye 5.68605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.249

PM7_LUMO_Energy_ev -0.112

PM7_COSMO_Area_square_ang 160.2

PM7_COSMO_Volue_cubic_ang 157.13

PM7_Electron_Affinity_ev 0.112

PM7_Ionization_Energy_ev 8.249

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -4.1805

PM7_Electronigativity_ev 4.1805

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 2.147791600098316

OPENEYE_Name 5,6,7,8-tetrahydropteridine

SMILES c1c2c(ncn1)NCCN2

Canonical_SMILES C1CNc2c(N1)ncnc2

InChI 1/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10)/f/h9H

InChI_3D 1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10)

AuxInfo 1/1/N:5,6,1,2,3,4,7,9,10,8/F:m/rA:18nCCCCCCNNNNHHHHHHHH/rB:;d1;s3;;s5;s1d2;s2d4;s3s5;s4s6;s1;s2;s5;s5;s6;s6;s9;s10;/rC:2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;2.6037,-.9989,0;3.9064,1.258,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;.8677,-.9978,0;.8679,2.0135,0;

Duplicates ChEBI28889

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28889.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28889.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28889.sdf

Formula	C₆H₈N₄
MW	136.16
InChIKey	IDAICLIJTRXNER-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.9
logP	0.59
PSA	49.84
MR	44.3994
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.15996
PM7_Total_Energy_ev	-1589.20058
PM7_Electronic_Energy_ev	-8048.55582
PM7_Dipole_Debye	5.68605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.249
PM7_LUMO_Energy_ev	-0.112
PM7_COSMO_Area_square_ang	160.2
PM7_COSMO_Volue_cubic_ang	157.13
PM7_Electron_Affinity_ev	0.112
PM7_Ionization_Energy_ev	8.249
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-4.1805
PM7_Electronigativity_ev	4.1805
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	2.147791600098316
OPENEYE_Name	5,6,7,8-tetrahydropteridine
SMILES	c1c2c(ncn1)NCCN2
Canonical_SMILES	C1CNc2c(N1)ncnc2
InChI	1/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10)/f/h9H
InChI_3D	1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10)
AuxInfo	1/1/N:5,6,1,2,3,4,7,9,10,8/F:m/rA:18nCCCCCCNNNNHHHHHHHH/rB:;d1;s3;;s5;s1d2;s2d4;s3s5;s4s6;s1;s2;s5;s5;s6;s6;s9;s10;/rC:2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;2.6037,-.9989,0;3.9064,1.258,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;.8677,-.9978,0;.8679,2.0135,0;
Duplicates	ChEBI28889
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28889.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28889.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28889.sdf