CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12661_p0 (10438)

Formula C₂₀H₂₉N₅O₃

MW 387.48

InChIKey ICMGLRUYEQNHPF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 0.7927

PSA 71.74

MR 118.679

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.37074

PM7_Total_Energy_ev -4664.16387

PM7_Electronic_Energy_ev -39073.61947

PM7_Dipole_Debye 8.38951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.2

PM7_LUMO_Energy_ev 0.175

PM7_COSMO_Area_square_ang 412.42

PM7_COSMO_Volue_cubic_ang 477.81

PM7_Electron_Affinity_ev -0.175

PM7_Ionization_Energy_ev 8.2

PM7_Energy_Gap_ev 8.375

PM7_Global_Hardness_ev 4.1875

PM7_Global_Softness_ev 0.23880597014925373

PM7_Chemical_Potential_ev -4.0125

PM7_Electronigativity_ev 4.0125

PM7_Back_Donation_Energy_ev -1.046875

PM7_Electrophilicity_ev 1.9224067164179104

OPENEYE_Name 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-pyrimidine-2,4-dione

SMILES c1ccc(c(c1)N2CCN(CC2)CCCNc3cc(=O)n(c(=O)n3C)C)OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CCCNc1cc(=O)n(c(=O)n1C)C

InChI 1/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3

InChI_3D 1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3

AuxInfo 1/0/N:15,16,17,1,2,18,3,4,20,19,13,14,11,12,7,5,6,8,9,10,25,22,23,24,21,26,27,28/E:(11,12)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s11;s12;;;;;s18;s18;s5s11s12;s8s10s15;s9s10s16;s13s14s19;s8s20;d9;d10;s6s17;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:-8.6634,-2.0199,0;-8.6664,-3.0199,0;-7.7988,-1.5174,0;-7.7959,-3.5225,0;-6.9283,-2.02,0;-6.9225,-3.0252,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-6.0694,-.5176,0;-5.1977,-2.0174,0;-5.2004,-.0125,0;-4.3287,-1.5124,0;.8674,2.5126,0;2.6001,-.5012,0;-6.0565,-4.5252,0;-2.5966,.4976,0;-3.4612,-.0049,0;-1.732,1.0001,0;-6.0637,-1.5175,0;.8674,1.5126,0;1.7348,0,0;-4.3258,-.5074,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-6.0565,-3.5252,0;-9.0964,-1.7698,0;-9.0998,-3.2692,0;-7.7995,-1.0174,0;-7.7974,-4.0225,0;-.4327,-.2506,0;-6.5614,-.6067,0;-6.2422,-.0484,0;-4.8755,-2.3998,0;-5.5187,-2.4008,0;-5.5237,.369,0;-4.8816,.3727,0;-3.8362,-1.426,0;-4.1572,-1.982,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-6.5565,-4.5252,0;-5.5565,-4.5252,0;-6.0566,-5.0252,0;-2.8479,.9299,0;-2.3454,.0653,0;-3.2099,-.4372,0;-3.7124,.4274,0;-1.9833,1.4324,0;-1.4808,.5678,0;-.8689,2.0026,0;

Duplicates DB12661_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12661_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12661_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12661_p0.sdf

Formula	C₂₀H₂₉N₅O₃
MW	387.48
InChIKey	ICMGLRUYEQNHPF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	0.7927
PSA	71.74
MR	118.679
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.37074
PM7_Total_Energy_ev	-4664.16387
PM7_Electronic_Energy_ev	-39073.61947
PM7_Dipole_Debye	8.38951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.2
PM7_LUMO_Energy_ev	0.175
PM7_COSMO_Area_square_ang	412.42
PM7_COSMO_Volue_cubic_ang	477.81
PM7_Electron_Affinity_ev	-0.175
PM7_Ionization_Energy_ev	8.2
PM7_Energy_Gap_ev	8.375
PM7_Global_Hardness_ev	4.1875
PM7_Global_Softness_ev	0.23880597014925373
PM7_Chemical_Potential_ev	-4.0125
PM7_Electronigativity_ev	4.0125
PM7_Back_Donation_Energy_ev	-1.046875
PM7_Electrophilicity_ev	1.9224067164179104
OPENEYE_Name	6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethyl-pyrimidine-2,4-dione
SMILES	c1ccc(c(c1)N2CCN(CC2)CCCNc3cc(=O)n(c(=O)n3C)C)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CCCNc1cc(=O)n(c(=O)n1C)C
InChI	1/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3
InChI_3D	1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3
AuxInfo	1/0/N:15,16,17,1,2,18,3,4,20,19,13,14,11,12,7,5,6,8,9,10,25,22,23,24,21,26,27,28/E:(11,12)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s11;s12;;;;;s18;s18;s5s11s12;s8s10s15;s9s10s16;s13s14s19;s8s20;d9;d10;s6s17;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:-8.6634,-2.0199,0;-8.6664,-3.0199,0;-7.7988,-1.5174,0;-7.7959,-3.5225,0;-6.9283,-2.02,0;-6.9225,-3.0252,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-6.0694,-.5176,0;-5.1977,-2.0174,0;-5.2004,-.0125,0;-4.3287,-1.5124,0;.8674,2.5126,0;2.6001,-.5012,0;-6.0565,-4.5252,0;-2.5966,.4976,0;-3.4612,-.0049,0;-1.732,1.0001,0;-6.0637,-1.5175,0;.8674,1.5126,0;1.7348,0,0;-4.3258,-.5074,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-6.0565,-3.5252,0;-9.0964,-1.7698,0;-9.0998,-3.2692,0;-7.7995,-1.0174,0;-7.7974,-4.0225,0;-.4327,-.2506,0;-6.5614,-.6067,0;-6.2422,-.0484,0;-4.8755,-2.3998,0;-5.5187,-2.4008,0;-5.5237,.369,0;-4.8816,.3727,0;-3.8362,-1.426,0;-4.1572,-1.982,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-6.5565,-4.5252,0;-5.5565,-4.5252,0;-6.0566,-5.0252,0;-2.8479,.9299,0;-2.3454,.0653,0;-3.2099,-.4372,0;-3.7124,.4274,0;-1.9833,1.4324,0;-1.4808,.5678,0;-.8689,2.0026,0;
Duplicates	DB12661_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12661_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12661_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12661_p0.sdf