CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08013 (7530)

Formula C₂₂H₂₉N₃O₃

MW 383.49

InChIKey UEIUDEUUVLYRFV-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 9

Unbranched_Chain 4

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 4.19

logP 4.1023

PSA 64.55

MR 112.968

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.79387

PM7_Total_Energy_ev -4537.47854

PM7_Electronic_Energy_ev -35000.85015

PM7_Dipole_Debye 4.22157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 441.15

PM7_COSMO_Volue_cubic_ang 476.74

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 8.08

PM7_Global_Hardness_ev 4.04

PM7_Global_Softness_ev 0.24752475247524752

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -1.01

PM7_Electrophilicity_ev 2.7014336633663367

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

SMILES c1cc(ccc1C(=O)OCC)OCCCC2CCN(CC2)c3ccc(nn3)C

Canonical_SMILES CCOC(=O)c1ccc(cc1)OCCCC1CCN(CC1)c1ccc(nn1)C

InChI 1/C22H29N3O3/c1-3-27-22(26)19-7-9-20(10-8-19)28-16-4-5-18-12-14-25(15-13-18)21-11-6-17(2)23-24-21/h6-11,18H,3-5,12-16H2,1-2H3

InChI_3D 1S/C22H29N3O3/c1-3-27-22(26)19-7-9-20(10-8-19)28-16-4-5-18-12-14-25(15-13-18)21-11-6-17(2)23-24-21/h6-11,18H,3-5,12-16H2,1-2H3

AuxInfo 1/0/N:18,17,21,20,19,5,1,2,3,4,6,12,13,14,15,22,9,16,7,8,10,11,23,24,25,26,28,27/E:(7,8)(9,10)(12,13)(14,15)/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;s9;;s16;s19;s18;s20;d9;d10s23;s10s14s15;d11;s8s22;s11s21;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;s22;s22;/rC:9.9644,-3.1798,0;11.2961,-2.0677,0;9.3201,-2.4083,0;10.6518,-1.2962,0;;.8674,-.4976,0;10.9492,-3.0056,0;9.6605,-1.4625,0;0,1.0051,0;1.7348,0,0;12.0709,-4.3488,0;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;13.0086,-6.8228,0;6.0639,-1.209,0;7.0491,-1.0376,0;12.3677,-6.0553,0;8.0343,-.8663,0;.8674,1.5126,0;1.7348,1.0051,0;2.6001,-.5012,0;13.0561,-4.1775,0;9.0196,-.695,0;11.7267,-5.2877,0;9.793,-3.6495,0;11.7889,-1.9828,0;8.8278,-2.4954,0;10.8253,-.8272,0;-.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;12.6249,-7.1433,0;13.3924,-6.5023,0;13.3291,-7.2066,0;5.9783,-.7164,0;6.1496,-1.7016,0;6.9635,-.545,0;7.1348,-1.5302,0;12.7514,-5.7348,0;11.9839,-6.3758,0;7.9487,-.3737,0;8.12,-1.3589,0;

Duplicates DB08013

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08013.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08013.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08013.sdf

Formula	C₂₂H₂₉N₃O₃
MW	383.49
InChIKey	UEIUDEUUVLYRFV-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	9
Unbranched_Chain	4
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	4.19
logP	4.1023
PSA	64.55
MR	112.968
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.79387
PM7_Total_Energy_ev	-4537.47854
PM7_Electronic_Energy_ev	-35000.85015
PM7_Dipole_Debye	4.22157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	441.15
PM7_COSMO_Volue_cubic_ang	476.74
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	8.08
PM7_Global_Hardness_ev	4.04
PM7_Global_Softness_ev	0.24752475247524752
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-1.01
PM7_Electrophilicity_ev	2.7014336633663367
OPENEYE_Name	ethyl 4-[3-[1-(6-methylpyridazin-3-yl)-4-piperidyl]propoxy]benzoate
SMILES	c1cc(ccc1C(=O)OCC)OCCCC2CCN(CC2)c3ccc(nn3)C
Canonical_SMILES	CCOC(=O)c1ccc(cc1)OCCCC1CCN(CC1)c1ccc(nn1)C
InChI	1/C22H29N3O3/c1-3-27-22(26)19-7-9-20(10-8-19)28-16-4-5-18-12-14-25(15-13-18)21-11-6-17(2)23-24-21/h6-11,18H,3-5,12-16H2,1-2H3
InChI_3D	1S/C22H29N3O3/c1-3-27-22(26)19-7-9-20(10-8-19)28-16-4-5-18-12-14-25(15-13-18)21-11-6-17(2)23-24-21/h6-11,18H,3-5,12-16H2,1-2H3
AuxInfo	1/0/N:18,17,21,20,19,5,1,2,3,4,6,12,13,14,15,22,9,16,7,8,10,11,23,24,25,26,28,27/E:(7,8)(9,10)(12,13)(14,15)/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;s9;;s16;s19;s18;s20;d9;d10s23;s10s14s15;d11;s8s22;s11s21;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;s22;s22;/rC:9.9644,-3.1798,0;11.2961,-2.0677,0;9.3201,-2.4083,0;10.6518,-1.2962,0;;.8674,-.4976,0;10.9492,-3.0056,0;9.6605,-1.4625,0;0,1.0051,0;1.7348,0,0;12.0709,-4.3488,0;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;13.0086,-6.8228,0;6.0639,-1.209,0;7.0491,-1.0376,0;12.3677,-6.0553,0;8.0343,-.8663,0;.8674,1.5126,0;1.7348,1.0051,0;2.6001,-.5012,0;13.0561,-4.1775,0;9.0196,-.695,0;11.7267,-5.2877,0;9.793,-3.6495,0;11.7889,-1.9828,0;8.8278,-2.4954,0;10.8253,-.8272,0;-.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;12.6249,-7.1433,0;13.3924,-6.5023,0;13.3291,-7.2066,0;5.9783,-.7164,0;6.1496,-1.7016,0;6.9635,-.545,0;7.1348,-1.5302,0;12.7514,-5.7348,0;11.9839,-6.3758,0;7.9487,-.3737,0;8.12,-1.3589,0;
Duplicates	DB08013
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08013.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08013.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08013.sdf