CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27601 (7714)

Formula C₆H₄N₄

MW 132.12

InChIKey CPNGPNLZQNNVQM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 0.4198

PSA 51.56

MR 35.128

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.32943

PM7_Total_Energy_ev -1533.77383

PM7_Electronic_Energy_ev -7126.12164

PM7_Dipole_Debye 2.85387

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.24

PM7_LUMO_Energy_ev -2.24

PM7_COSMO_Area_square_ang 150.29

PM7_COSMO_Volue_cubic_ang 145.5

PM7_Electron_Affinity_ev 2.24

PM7_Ionization_Energy_ev 10.24

PM7_Energy_Gap_ev 8

PM7_Global_Hardness_ev 4

PM7_Global_Softness_ev 0.25

PM7_Chemical_Potential_ev -6.24

PM7_Electronigativity_ev 6.24

PM7_Back_Donation_Energy_ev -1

PM7_Electrophilicity_ev 4.8672

OPENEYE_Name pteridine

SMILES c1cnc2c(n1)cncn2

Canonical_SMILES c1ncc2c(n1)nccn2

InChI 1/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H

InChI_3D 1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/rA:14nCCCCCCNNNNHHHH/rB:d1;;;s3;s5;d3s4;s1d5;s2d6;d4s6;s1;s2;s3;s4;/rC:;0,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;2.6037,-.9989,0;3.9064,1.258,0;

Duplicates ChEBI27601

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27601.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27601.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27601.sdf

Formula	C₆H₄N₄
MW	132.12
InChIKey	CPNGPNLZQNNVQM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	0.4198
PSA	51.56
MR	35.128
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.32943
PM7_Total_Energy_ev	-1533.77383
PM7_Electronic_Energy_ev	-7126.12164
PM7_Dipole_Debye	2.85387
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.24
PM7_LUMO_Energy_ev	-2.24
PM7_COSMO_Area_square_ang	150.29
PM7_COSMO_Volue_cubic_ang	145.5
PM7_Electron_Affinity_ev	2.24
PM7_Ionization_Energy_ev	10.24
PM7_Energy_Gap_ev	8
PM7_Global_Hardness_ev	4
PM7_Global_Softness_ev	0.25
PM7_Chemical_Potential_ev	-6.24
PM7_Electronigativity_ev	6.24
PM7_Back_Donation_Energy_ev	-1
PM7_Electrophilicity_ev	4.8672
OPENEYE_Name	pteridine
SMILES	c1cnc2c(n1)cncn2
Canonical_SMILES	c1ncc2c(n1)nccn2
InChI	1/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H
InChI_3D	1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/rA:14nCCCCCCNNNNHHHH/rB:d1;;;s3;s5;d3s4;s1d5;s2d6;d4s6;s1;s2;s3;s4;/rC:;0,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;2.6037,-.9989,0;3.9064,1.258,0;
Duplicates	ChEBI27601
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27601.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27601.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27601.sdf