CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183744 (98524)

Formula C₇H₇N₅

MW 161.17

InChIKey RHUWDRAGKXQQDV-FSHFIPFONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP 0.8916

PSA 77.58

MR 44.4984

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.86905

PM7_Total_Energy_ev -1884.36323

PM7_Electronic_Energy_ev -9954.46611

PM7_Dipole_Debye 4.51507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.029

PM7_LUMO_Energy_ev -1.58

PM7_COSMO_Area_square_ang 181.67

PM7_COSMO_Volue_cubic_ang 179.99

PM7_Electron_Affinity_ev 1.58

PM7_Ionization_Energy_ev 10.029

PM7_Energy_Gap_ev 8.449

PM7_Global_Hardness_ev 4.2245

PM7_Global_Softness_ev 0.23671440407148775

PM7_Chemical_Potential_ev -5.8045

PM7_Electronigativity_ev 5.8045

PM7_Back_Donation_Energy_ev -1.056125

PM7_Electrophilicity_ev 3.987716919162031

OPENEYE_Name 2-methylpyrimido[4,5-d]pyrimidin-5-amine

SMILES c1c2c(ncnc2N)nc(n1)C

Canonical_SMILES Cc1ncc2c(n1)ncnc2N

InChI 1/C7H7N5/c1-4-9-2-5-6(8)10-3-11-7(5)12-4/h2-3H,1H3,(H2,8,9,10,11,12)/f/h8H2

InChI_3D 1S/C7H7N5/c1-4-9-2-5-6(8)10-3-11-7(5)12-4/h2-3H,1H3,(H2,8,9,10,11,12)

AuxInfo 1/1/N:7,1,2,6,3,5,4,12,8,10,9,11/F:m/rA:19nCCCCCCCNNNNNHHHHHHH/rB:;d1;s3;s3;;s6;s1d6;d2s4;s2d5;d4s6;s5;s1;s2;s7;s7;s7;s12;s12;/rC:.8679,1.5135,0;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;;-.8653,-.5012,0;0,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;2.5985,2.5124,0;.8679,2.0135,0;3.9078,-.2479,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;2.1648,2.7612,0;3.0309,2.7636,0;

Duplicates ChEBI183744

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183744.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183744.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183744.sdf

Formula	C₇H₇N₅
MW	161.17
InChIKey	RHUWDRAGKXQQDV-FSHFIPFONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	0.8916
PSA	77.58
MR	44.4984
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.86905
PM7_Total_Energy_ev	-1884.36323
PM7_Electronic_Energy_ev	-9954.46611
PM7_Dipole_Debye	4.51507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.029
PM7_LUMO_Energy_ev	-1.58
PM7_COSMO_Area_square_ang	181.67
PM7_COSMO_Volue_cubic_ang	179.99
PM7_Electron_Affinity_ev	1.58
PM7_Ionization_Energy_ev	10.029
PM7_Energy_Gap_ev	8.449
PM7_Global_Hardness_ev	4.2245
PM7_Global_Softness_ev	0.23671440407148775
PM7_Chemical_Potential_ev	-5.8045
PM7_Electronigativity_ev	5.8045
PM7_Back_Donation_Energy_ev	-1.056125
PM7_Electrophilicity_ev	3.987716919162031
OPENEYE_Name	2-methylpyrimido[4,5-d]pyrimidin-5-amine
SMILES	c1c2c(ncnc2N)nc(n1)C
Canonical_SMILES	Cc1ncc2c(n1)ncnc2N
InChI	1/C7H7N5/c1-4-9-2-5-6(8)10-3-11-7(5)12-4/h2-3H,1H3,(H2,8,9,10,11,12)/f/h8H2
InChI_3D	1S/C7H7N5/c1-4-9-2-5-6(8)10-3-11-7(5)12-4/h2-3H,1H3,(H2,8,9,10,11,12)
AuxInfo	1/1/N:7,1,2,6,3,5,4,12,8,10,9,11/F:m/rA:19nCCCCCCCNNNNNHHHHHHH/rB:;d1;s3;s3;;s6;s1d6;d2s4;s2d5;d4s6;s5;s1;s2;s7;s7;s7;s12;s12;/rC:.8679,1.5135,0;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;;-.8653,-.5012,0;0,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;2.5985,2.5124,0;.8679,2.0135,0;3.9078,-.2479,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;2.1648,2.7612,0;3.0309,2.7636,0;
Duplicates	ChEBI183744
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183744.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183744.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183744.sdf