CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08991 (8623)

Formula C₁₁H₁₄N₄O₂

MW 234.26

InChIKey RHAXSHUQNIEUEY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 1.2963

PSA 62.06

MR 62.07

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.09741

PM7_Total_Energy_ev -2873.23636

PM7_Electronic_Energy_ev -18418.59172

PM7_Dipole_Debye 3.3727

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 265.91

PM7_COSMO_Volue_cubic_ang 280.71

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 8.418

PM7_Global_Hardness_ev 4.209

PM7_Global_Softness_ev 0.23758612497030174

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -1.05225

PM7_Electrophilicity_ev 2.772459135186505

OPENEYE_Name 4-methoxy-2-(5-methoxy-3-methyl-pyrazol-1-yl)-6-methyl-pyrimidine

SMILES c1c(nc(nc1OC)n2c(cc(n2)C)OC)C

Canonical_SMILES COc1cc(C)nc(n1)n1nc(cc1OC)C

InChI 1/C11H14N4O2/c1-7-5-9(16-3)13-11(12-7)15-10(17-4)6-8(2)14-15/h5-6H,1-4H3

InChI_3D 1S/C11H14N4O2/c1-7-5-9(16-3)13-11(12-7)15-10(17-4)6-8(2)14-15/h5-6H,1-4H3

AuxInfo 1/0/N:8,9,10,11,1,2,3,4,5,6,7,12,14,13,15,16,17/rA:31nCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;s4;;;s3d7;d4;d5s7;s6s7s13;s5s10;s6s11;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;4.1898,1.8349,0;0,1.0051,0;3.6913,2.7017,0;.8674,-.4976,0;3.5165,1.0935,0;1.7348,1.0051,0;-.8675,1.5026,0;4.1023,3.6133,0;.0014,-1.9976,0;4.6715,-.1972,0;.8674,1.5126,0;2.7112,2.5013,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;3.7214,.1147,0;-.4327,-.2506,0;4.6869,1.7811,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;3.6465,3.8188,0;4.5581,3.4078,0;4.3078,4.0691,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;4.8274,.2778,0;4.5155,-.6723,0;5.1465,-.3532,0;

Duplicates DB08991

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08991.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08991.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08991.sdf

Formula	C₁₁H₁₄N₄O₂
MW	234.26
InChIKey	RHAXSHUQNIEUEY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	1.2963
PSA	62.06
MR	62.07
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.09741
PM7_Total_Energy_ev	-2873.23636
PM7_Electronic_Energy_ev	-18418.59172
PM7_Dipole_Debye	3.3727
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	265.91
PM7_COSMO_Volue_cubic_ang	280.71
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	8.418
PM7_Global_Hardness_ev	4.209
PM7_Global_Softness_ev	0.23758612497030174
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-1.05225
PM7_Electrophilicity_ev	2.772459135186505
OPENEYE_Name	4-methoxy-2-(5-methoxy-3-methyl-pyrazol-1-yl)-6-methyl-pyrimidine
SMILES	c1c(nc(nc1OC)n2c(cc(n2)C)OC)C
Canonical_SMILES	COc1cc(C)nc(n1)n1nc(cc1OC)C
InChI	1/C11H14N4O2/c1-7-5-9(16-3)13-11(12-7)15-10(17-4)6-8(2)14-15/h5-6H,1-4H3
InChI_3D	1S/C11H14N4O2/c1-7-5-9(16-3)13-11(12-7)15-10(17-4)6-8(2)14-15/h5-6H,1-4H3
AuxInfo	1/0/N:8,9,10,11,1,2,3,4,5,6,7,12,14,13,15,16,17/rA:31nCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;s4;;;s3d7;d4;d5s7;s6s7s13;s5s10;s6s11;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;4.1898,1.8349,0;0,1.0051,0;3.6913,2.7017,0;.8674,-.4976,0;3.5165,1.0935,0;1.7348,1.0051,0;-.8675,1.5026,0;4.1023,3.6133,0;.0014,-1.9976,0;4.6715,-.1972,0;.8674,1.5126,0;2.7112,2.5013,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;3.7214,.1147,0;-.4327,-.2506,0;4.6869,1.7811,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;3.6465,3.8188,0;4.5581,3.4078,0;4.3078,4.0691,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;4.8274,.2778,0;4.5155,-.6723,0;5.1465,-.3532,0;
Duplicates	DB08991
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08991.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08991.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08991.sdf