CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12478_p0 (10242)

Formula C₁₆H₁₈N₄O₂

MW 298.34

InChIKey OQDPVLVUJFGPGQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 1.5304

PSA 50.72

MR 88.842

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.81218

PM7_Total_Energy_ev -3541.5189

PM7_Electronic_Energy_ev -25359.32042

PM7_Dipole_Debye 0.80325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 317.86

PM7_COSMO_Volue_cubic_ang 349.28

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 8.585

PM7_Global_Hardness_ev 4.2925

PM7_Global_Softness_ev 0.23296447291788003

PM7_Chemical_Potential_ev -4.4505

PM7_Electronigativity_ev 4.4505

PM7_Back_Donation_Energy_ev -1.073125

PM7_Electrophilicity_ev 2.307157862550961

OPENEYE_Name 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine

SMILES c1cc2c(cc1CN3CCN(CC3)c4ncccn4)OCO2

Canonical_SMILES c1cnc(nc1)N1CCN(CC1)Cc1ccc2c(c1)OCO2

InChI 1/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2

InChI_3D 1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2

AuxInfo 1/0/N:3,1,2,5,6,13,14,11,12,4,16,15,7,8,9,10,17,18,20,19,21,22/E:(4,5)(6,7)(8,9)(17,18)/rA:40nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1d4;s2;s4d8;;;;s11;s12;;s7;s5d10;d6s10;s10s11s12;s13s14s16;s8s15;s9s15;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:6.0853,4.5034,0;6.9555,5.0076,0;;6.9468,2.996,0;0,1.0051,0;.8674,-.4976,0;6.081,3.4976,0;7.8213,4.496,0;7.817,3.4889,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;9.3689,3.9857,0;5.2135,3.0002,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.346,2.5027,0;8.7804,4.8029,0;8.7734,3.1735,0;5.6526,4.754,0;6.9576,5.5076,0;-.4327,-.2506,0;6.9444,2.496,0;-.4337,1.2538,0;.8674,-.9976,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;9.7419,4.3187,0;9.7391,3.6496,0;5.4623,2.5664,0;4.9648,3.4339,0;

Duplicates DB12478_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12478_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12478_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12478_p0.sdf

Formula	C₁₆H₁₈N₄O₂
MW	298.34
InChIKey	OQDPVLVUJFGPGQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	1.5304
PSA	50.72
MR	88.842
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.81218
PM7_Total_Energy_ev	-3541.5189
PM7_Electronic_Energy_ev	-25359.32042
PM7_Dipole_Debye	0.80325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	317.86
PM7_COSMO_Volue_cubic_ang	349.28
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	8.585
PM7_Global_Hardness_ev	4.2925
PM7_Global_Softness_ev	0.23296447291788003
PM7_Chemical_Potential_ev	-4.4505
PM7_Electronigativity_ev	4.4505
PM7_Back_Donation_Energy_ev	-1.073125
PM7_Electrophilicity_ev	2.307157862550961
OPENEYE_Name	2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine
SMILES	c1cc2c(cc1CN3CCN(CC3)c4ncccn4)OCO2
Canonical_SMILES	c1cnc(nc1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
InChI	1/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2
InChI_3D	1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2
AuxInfo	1/0/N:3,1,2,5,6,13,14,11,12,4,16,15,7,8,9,10,17,18,20,19,21,22/E:(4,5)(6,7)(8,9)(17,18)/rA:40nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1d4;s2;s4d8;;;;s11;s12;;s7;s5d10;d6s10;s10s11s12;s13s14s16;s8s15;s9s15;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:6.0853,4.5034,0;6.9555,5.0076,0;;6.9468,2.996,0;0,1.0051,0;.8674,-.4976,0;6.081,3.4976,0;7.8213,4.496,0;7.817,3.4889,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;9.3689,3.9857,0;5.2135,3.0002,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.346,2.5027,0;8.7804,4.8029,0;8.7734,3.1735,0;5.6526,4.754,0;6.9576,5.5076,0;-.4327,-.2506,0;6.9444,2.496,0;-.4337,1.2538,0;.8674,-.9976,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;9.7419,4.3187,0;9.7391,3.6496,0;5.4623,2.5664,0;4.9648,3.4339,0;
Duplicates	DB12478_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12478_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12478_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12478_p0.sdf