CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30156 (8843)

Formula C₆H₆N₄

MW 134.14

InChIKey KVDQMARGGBLIJM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.07

logP -2.3994

PSA 50.5

MR 40.61

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.47148

PM7_Total_Energy_ev -1560.37594

PM7_Electronic_Energy_ev -7553.78327

PM7_Dipole_Debye 3.01315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.94

PM7_LUMO_Energy_ev -2.217

PM7_COSMO_Area_square_ang 155.02

PM7_COSMO_Volue_cubic_ang 151.66

PM7_Electron_Affinity_ev 2.217

PM7_Ionization_Energy_ev 9.94

PM7_Energy_Gap_ev 7.723

PM7_Global_Hardness_ev 3.8615

PM7_Global_Softness_ev 0.25896672277612326

PM7_Chemical_Potential_ev -6.0785

PM7_Electronigativity_ev 6.0785

PM7_Back_Donation_Energy_ev -0.965375

PM7_Electrophilicity_ev 4.7841722452414865

OPENEYE_Name 6,7-dihydropteridine

SMILES c1c2=NCCN=c2ncn1

Canonical_SMILES C1CN=c2c(=N1)ncnc2

InChI 1/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2

InChI_3D 1S/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2

AuxInfo 1/0/N:5,6,1,2,3,4,7,9,10,8/rA:16nCCCCCCNNNNHHHHHH/rB:;s1;s3;;s5;d1s2;d2s4;d3s5;d4s6;s1;s2;s5;s5;s6;s6;/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;

Duplicates ChEBI30156

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30156.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30156.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30156.sdf

Formula	C₆H₆N₄
MW	134.14
InChIKey	KVDQMARGGBLIJM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.07
logP	-2.3994
PSA	50.5
MR	40.61
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.47148
PM7_Total_Energy_ev	-1560.37594
PM7_Electronic_Energy_ev	-7553.78327
PM7_Dipole_Debye	3.01315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.94
PM7_LUMO_Energy_ev	-2.217
PM7_COSMO_Area_square_ang	155.02
PM7_COSMO_Volue_cubic_ang	151.66
PM7_Electron_Affinity_ev	2.217
PM7_Ionization_Energy_ev	9.94
PM7_Energy_Gap_ev	7.723
PM7_Global_Hardness_ev	3.8615
PM7_Global_Softness_ev	0.25896672277612326
PM7_Chemical_Potential_ev	-6.0785
PM7_Electronigativity_ev	6.0785
PM7_Back_Donation_Energy_ev	-0.965375
PM7_Electrophilicity_ev	4.7841722452414865
OPENEYE_Name	6,7-dihydropteridine
SMILES	c1c2=NCCN=c2ncn1
Canonical_SMILES	C1CN=c2c(=N1)ncnc2
InChI	1/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2
InChI_3D	1S/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2
AuxInfo	1/0/N:5,6,1,2,3,4,7,9,10,8/rA:16nCCCCCCNNNNHHHHHH/rB:;s1;s3;;s5;d1s2;d2s4;d3s5;d4s6;s1;s2;s5;s5;s6;s6;/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;
Duplicates	ChEBI30156
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30156.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30156.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30156.sdf