CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38287 (12299)

Formula C₆H₁₀N₄

MW 138.17

InChIKey YKPZOMSDVTWDSE-UNXFWZPKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.35

logP 1.4202

PSA 77.82

MR 40.7728

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.57593

PM7_Total_Energy_ev -1617.2535

PM7_Electronic_Energy_ev -8342.43968

PM7_Dipole_Debye 1.73795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev 0.217

PM7_COSMO_Area_square_ang 172.34

PM7_COSMO_Volue_cubic_ang 168.93

PM7_Electron_Affinity_ev -0.217

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 9.026

PM7_Global_Hardness_ev 4.513

PM7_Global_Softness_ev 0.22158209616662974

PM7_Chemical_Potential_ev -4.296

PM7_Electronigativity_ev 4.296

PM7_Back_Donation_Energy_ev -1.12825

PM7_Electrophilicity_ev 2.0447170396631953

OPENEYE_Name 5,6-dimethylpyrimidine-2,4-diamine

SMILES c1(c(nc(nc1N)N)C)C

Canonical_SMILES Nc1nc(C)c(c(n1)N)C

InChI 1/C6H10N4/c1-3-4(2)9-6(8)10-5(3)7/h1-2H3,(H4,7,8,9,10)/f/h7-8H2

InChI_3D 1S/C6H10N4/c1-3-4(2)9-6(8)10-5(3)7/h1-2H3,(H4,7,8,9,10)

AuxInfo 1/1/N:5,6,1,2,3,4,9,10,7,8/F:m/rA:20nCCCCCCNNNNHHHHHHHHHH/rB:d1;s1;;s1;s2;s2d4;d3s4;s3;s4;s5;s5;s5;s6;s6;s6;s9;s9;s10;s10;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates ChEBI38287

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38287.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38287.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38287.sdf

Formula	C₆H₁₀N₄
MW	138.17
InChIKey	YKPZOMSDVTWDSE-UNXFWZPKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.35
logP	1.4202
PSA	77.82
MR	40.7728
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.57593
PM7_Total_Energy_ev	-1617.2535
PM7_Electronic_Energy_ev	-8342.43968
PM7_Dipole_Debye	1.73795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	0.217
PM7_COSMO_Area_square_ang	172.34
PM7_COSMO_Volue_cubic_ang	168.93
PM7_Electron_Affinity_ev	-0.217
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	9.026
PM7_Global_Hardness_ev	4.513
PM7_Global_Softness_ev	0.22158209616662974
PM7_Chemical_Potential_ev	-4.296
PM7_Electronigativity_ev	4.296
PM7_Back_Donation_Energy_ev	-1.12825
PM7_Electrophilicity_ev	2.0447170396631953
OPENEYE_Name	5,6-dimethylpyrimidine-2,4-diamine
SMILES	c1(c(nc(nc1N)N)C)C
Canonical_SMILES	Nc1nc(C)c(c(n1)N)C
InChI	1/C6H10N4/c1-3-4(2)9-6(8)10-5(3)7/h1-2H3,(H4,7,8,9,10)/f/h7-8H2
InChI_3D	1S/C6H10N4/c1-3-4(2)9-6(8)10-5(3)7/h1-2H3,(H4,7,8,9,10)
AuxInfo	1/1/N:5,6,1,2,3,4,9,10,7,8/F:m/rA:20nCCCCCCNNNNHHHHHHHHHH/rB:d1;s1;;s1;s2;s2d4;d3s4;s3;s4;s5;s5;s5;s6;s6;s6;s9;s9;s10;s10;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	ChEBI38287
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38287.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38287.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38287.sdf