CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08012 (7529)

Formula C₂₁H₂₇N₃O₃

MW 369.46

InChIKey KCHIOGFOPPOUJC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 3

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 3.7

logP 3.7122

PSA 64.55

MR 108.16

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.86279

PM7_Total_Energy_ev -4387.51846

PM7_Electronic_Energy_ev -33479.23131

PM7_Dipole_Debye 5.87501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 421.16

PM7_COSMO_Volue_cubic_ang 455.49

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 8.091

PM7_Global_Hardness_ev 4.0455

PM7_Global_Softness_ev 0.24718823384006922

PM7_Chemical_Potential_ev -4.7145

PM7_Electronigativity_ev 4.7145

PM7_Back_Donation_Energy_ev -1.011375

PM7_Electrophilicity_ev 2.7470659065628475

OPENEYE_Name ethyl 4-[2-[1-(6-methylpyridazin-3-yl)-4-piperidyl]ethoxy]benzoate

SMILES c1cc(ccc1C(=O)OCC)OCCC2CCN(CC2)c3ccc(nn3)C

Canonical_SMILES CCOC(=O)c1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)C

InChI 1/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3

InChI_3D 1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3

AuxInfo 1/0/N:18,17,20,5,1,2,3,4,6,12,13,19,14,15,21,9,16,7,8,10,11,22,23,24,25,27,26/E:(5,6)(7,8)(10,11)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;s9;;s16;s18;s19;d9;d10s22;s10s14s15;d11;s8s21;s11s20;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:8.9792,-3.3511,0;10.3109,-2.239,0;8.3349,-2.5796,0;9.6666,-1.4675,0;;.8674,-.4976,0;9.964,-3.1769,0;8.6753,-1.6339,0;0,1.0051,0;1.7348,0,0;10.605,-3.9445,0;3.4745,-2.0101,0;4.3441,-.5088,0;2.6047,-1.5063,0;3.4743,-.005,0;4.3398,-1.5088,0;-.8675,1.5026,0;11.5427,-6.4185,0;6.0639,-1.209,0;10.9017,-5.6509,0;7.0491,-1.0376,0;.8674,1.5126,0;1.7348,1.0051,0;2.6001,-.5012,0;11.5902,-3.7732,0;8.0343,-.8663,0;10.2607,-4.8834,0;8.8078,-3.8208,0;10.8037,-2.1541,0;7.8426,-2.6667,0;9.8401,-.9986,0;-.4327,-.2506,0;.8674,-.9976,0;3.7961,-2.393,0;3.153,-2.393,0;4.5162,-.0393,0;4.8362,-.5972,0;2.4339,-1.9763,0;2.1121,-1.4208,0;3.1549,.3797,0;3.7969,.377,0;4.5106,-1.9787,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;11.1589,-6.739,0;11.9265,-6.098,0;11.8632,-6.8023,0;5.9783,-.7164,0;6.1496,-1.7016,0;11.2855,-5.3304,0;10.5179,-5.9714,0;6.9635,-.545,0;7.1348,-1.5302,0;

Duplicates DB08012

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08012.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08012.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08012.sdf

Formula	C₂₁H₂₇N₃O₃
MW	369.46
InChIKey	KCHIOGFOPPOUJC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	3
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	3.7
logP	3.7122
PSA	64.55
MR	108.16
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.86279
PM7_Total_Energy_ev	-4387.51846
PM7_Electronic_Energy_ev	-33479.23131
PM7_Dipole_Debye	5.87501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	421.16
PM7_COSMO_Volue_cubic_ang	455.49
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	8.091
PM7_Global_Hardness_ev	4.0455
PM7_Global_Softness_ev	0.24718823384006922
PM7_Chemical_Potential_ev	-4.7145
PM7_Electronigativity_ev	4.7145
PM7_Back_Donation_Energy_ev	-1.011375
PM7_Electrophilicity_ev	2.7470659065628475
OPENEYE_Name	ethyl 4-[2-[1-(6-methylpyridazin-3-yl)-4-piperidyl]ethoxy]benzoate
SMILES	c1cc(ccc1C(=O)OCC)OCCC2CCN(CC2)c3ccc(nn3)C
Canonical_SMILES	CCOC(=O)c1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)C
InChI	1/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3
InChI_3D	1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3
AuxInfo	1/0/N:18,17,20,5,1,2,3,4,6,12,13,19,14,15,21,9,16,7,8,10,11,22,23,24,25,27,26/E:(5,6)(7,8)(10,11)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;s9;;s16;s18;s19;d9;d10s22;s10s14s15;d11;s8s21;s11s20;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:8.9792,-3.3511,0;10.3109,-2.239,0;8.3349,-2.5796,0;9.6666,-1.4675,0;;.8674,-.4976,0;9.964,-3.1769,0;8.6753,-1.6339,0;0,1.0051,0;1.7348,0,0;10.605,-3.9445,0;3.4745,-2.0101,0;4.3441,-.5088,0;2.6047,-1.5063,0;3.4743,-.005,0;4.3398,-1.5088,0;-.8675,1.5026,0;11.5427,-6.4185,0;6.0639,-1.209,0;10.9017,-5.6509,0;7.0491,-1.0376,0;.8674,1.5126,0;1.7348,1.0051,0;2.6001,-.5012,0;11.5902,-3.7732,0;8.0343,-.8663,0;10.2607,-4.8834,0;8.8078,-3.8208,0;10.8037,-2.1541,0;7.8426,-2.6667,0;9.8401,-.9986,0;-.4327,-.2506,0;.8674,-.9976,0;3.7961,-2.393,0;3.153,-2.393,0;4.5162,-.0393,0;4.8362,-.5972,0;2.4339,-1.9763,0;2.1121,-1.4208,0;3.1549,.3797,0;3.7969,.377,0;4.5106,-1.9787,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;11.1589,-6.739,0;11.9265,-6.098,0;11.8632,-6.8023,0;5.9783,-.7164,0;6.1496,-1.7016,0;11.2855,-5.3304,0;10.5179,-5.9714,0;6.9635,-.545,0;7.1348,-1.5302,0;
Duplicates	DB08012
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08012.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08012.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08012.sdf