CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12400 (10158)

Formula C₁₃H₁₄N₆O

MW 270.29

InChIKey RGHYDLZMTYDBDT-GIOXDHAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 1.6733

PSA 102.48

MR 76.8191

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.65982

PM7_Total_Energy_ev -3197.67798

PM7_Electronic_Energy_ev -22451.56017

PM7_Dipole_Debye 6.81886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -1.178

PM7_COSMO_Area_square_ang 280.85

PM7_COSMO_Volue_cubic_ang 308.4

PM7_Electron_Affinity_ev 1.178

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 3.310225892057808

OPENEYE_Name 2-amino-8-ethyl-4-methyl-6-(1~{H}-pyrazol-5-yl)pyrido[2,3-d]pyrimidin-7-one

SMILES c1cn[nH]c1c2cc3c(nc(nc3n(c2=O)CC)N)C

Canonical_SMILES CCn1c(=O)c(cc2c1nc(N)nc2C)c1ccn[nH]1

InChI 1/C13H14N6O/c1-3-19-11-8(7(2)16-13(14)17-11)6-9(12(19)20)10-4-5-15-18-10/h4-6H,3H2,1-2H3,(H,15,18)(H2,14,16,17)/f/h18H,14H2

InChI_3D 1S/C13H14N6O/c1-3-19-11-8(7(2)16-13(14)17-11)6-9(12(19)20)10-4-5-15-18-10/h4-6H,3H2,1-2H3,(H,15,18)(H2,14,16,17)

AuxInfo 1/1/N:12,11,13,1,2,8,5,3,9,4,6,10,7,19,14,15,16,17,18,20/F:m/rA:34nCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHH/rB:s1;;d1;d3;s3;;s3;s4d8;s9;s5;;s12;d2;s5d7;d6s7;s4s14;s6s10s13;s7;d10;s1;s2;s8;s11;s11;s11;s12;s12;s12;s13;s13;s17;s19;s19;/rC:.9678,2.5021,0;1.9461,2.7089,0;-1.739,1.0035,0;.8646,1.5059,0;-2.6069,1.5113,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-2.6069,2.5113,0;-.8712,-2.5011,0;-.8711,-1.5011,0;2.4506,1.845,0;-3.4748,1.0035,0;-2.6069,-.5,0;1.7792,1.0977,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;.5962,2.8366,0;2.1486,3.166,0;-.8749,2.0102,0;-3.1069,2.5113,0;-2.1069,2.5113,0;-2.6069,3.0113,0;-.3712,-2.5012,0;-1.3712,-2.501,0;-.8713,-3.0011,0;-.3711,-1.5012,0;-1.3711,-1.501,0;1.8832,.6086,0;-4.3394,-1.0034,0;-4.7735,-.254,0;

Duplicates DB12400

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12400.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12400.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12400.sdf

Formula	C₁₃H₁₄N₆O
MW	270.29
InChIKey	RGHYDLZMTYDBDT-GIOXDHAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	1.6733
PSA	102.48
MR	76.8191
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.65982
PM7_Total_Energy_ev	-3197.67798
PM7_Electronic_Energy_ev	-22451.56017
PM7_Dipole_Debye	6.81886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-1.178
PM7_COSMO_Area_square_ang	280.85
PM7_COSMO_Volue_cubic_ang	308.4
PM7_Electron_Affinity_ev	1.178
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	3.310225892057808
OPENEYE_Name	2-amino-8-ethyl-4-methyl-6-(1~{H}-pyrazol-5-yl)pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cn[nH]c1c2cc3c(nc(nc3n(c2=O)CC)N)C
Canonical_SMILES	CCn1c(=O)c(cc2c1nc(N)nc2C)c1ccn[nH]1
InChI	1/C13H14N6O/c1-3-19-11-8(7(2)16-13(14)17-11)6-9(12(19)20)10-4-5-15-18-10/h4-6H,3H2,1-2H3,(H,15,18)(H2,14,16,17)/f/h18H,14H2
InChI_3D	1S/C13H14N6O/c1-3-19-11-8(7(2)16-13(14)17-11)6-9(12(19)20)10-4-5-15-18-10/h4-6H,3H2,1-2H3,(H,15,18)(H2,14,16,17)
AuxInfo	1/1/N:12,11,13,1,2,8,5,3,9,4,6,10,7,19,14,15,16,17,18,20/F:m/rA:34nCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHH/rB:s1;;d1;d3;s3;;s3;s4d8;s9;s5;;s12;d2;s5d7;d6s7;s4s14;s6s10s13;s7;d10;s1;s2;s8;s11;s11;s11;s12;s12;s12;s13;s13;s17;s19;s19;/rC:.9678,2.5021,0;1.9461,2.7089,0;-1.739,1.0035,0;.8646,1.5059,0;-2.6069,1.5113,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-2.6069,2.5113,0;-.8712,-2.5011,0;-.8711,-1.5011,0;2.4506,1.845,0;-3.4748,1.0035,0;-2.6069,-.5,0;1.7792,1.0977,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;.5962,2.8366,0;2.1486,3.166,0;-.8749,2.0102,0;-3.1069,2.5113,0;-2.1069,2.5113,0;-2.6069,3.0113,0;-.3712,-2.5012,0;-1.3712,-2.501,0;-.8713,-3.0011,0;-.3711,-1.5012,0;-1.3711,-1.501,0;1.8832,.6086,0;-4.3394,-1.0034,0;-4.7735,-.254,0;
Duplicates	DB12400
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12400.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12400.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12400.sdf