CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08014 (7531)

Formula C₂₃H₃₁N₃O₃

MW 397.52

InChIKey AQILFLLHLFBLLG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 5

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 4.68

logP 4.4924

PSA 64.55

MR 117.775

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.83892

PM7_Total_Energy_ev -4687.44089

PM7_Electronic_Energy_ev -36659.44218

PM7_Dipole_Debye 5.88721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.7

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 461.21

PM7_COSMO_Volue_cubic_ang 499.71

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 8.7

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -4.6625

PM7_Electronigativity_ev 4.6625

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 2.692124613003096

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

SMILES c1cc(ccc1C(=O)OCC)OCCCCC2CCN(CC2)c3ccc(nn3)C

Canonical_SMILES CCOC(=O)c1ccc(cc1)OCCCCC1CCN(CC1)c1ccc(nn1)C

InChI 1/C23H31N3O3/c1-3-28-23(27)20-8-10-21(11-9-20)29-17-5-4-6-19-13-15-26(16-14-19)22-12-7-18(2)24-25-22/h7-12,19H,3-6,13-17H2,1-2H3

InChI_3D 1S/C23H31N3O3/c1-3-28-23(27)20-8-10-21(11-9-20)29-17-5-4-6-19-13-15-26(16-14-19)22-12-7-18(2)24-25-22/h7-12,19H,3-6,13-17H2,1-2H3

AuxInfo 1/0/N:18,17,22,20,21,19,5,1,2,3,4,6,12,13,14,15,23,9,16,7,8,10,11,24,25,26,27,29,28/E:(8,9)(10,11)(13,14)(15,16)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;s9;;s16;s19;s20;s18;s21;d9;d10s24;s10s14s15;d11;s8s23;s11s22;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;s23;s23;/rC:11.5987,-3.3844,0;12.9304,-2.2723,0;10.9543,-2.6128,0;12.286,-1.5007,0;;.8674,-.4976,0;12.5834,-3.2102,0;11.2948,-1.6671,0;0,1.0051,0;1.7348,0,0;13.2244,-3.9777,0;4.1235,-2.386,0;4.9931,-.8847,0;3.2537,-1.8822,0;4.1233,-.3809,0;4.9888,-1.8847,0;-.8675,1.5026,0;14.1621,-6.4517,0;6.7129,-1.5849,0;7.6981,-1.4135,0;8.6833,-1.2422,0;13.5211,-5.6842,0;9.6686,-1.0709,0;.8674,1.5126,0;1.7348,1.0051,0;3.2491,-.8771,0;14.2096,-3.8064,0;10.6538,-.8995,0;12.8802,-4.9166,0;11.4272,-3.8541,0;13.4231,-2.1873,0;10.462,-2.7,0;12.4595,-1.0318,0;-.4327,-.2506,0;.8674,-.9976,0;4.4451,-2.7689,0;3.802,-2.7689,0;5.1652,-.4152,0;5.4852,-.9731,0;3.0829,-2.3522,0;2.761,-1.7967,0;3.8039,.0038,0;4.4459,.0011,0;5.1596,-2.3546,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;13.7783,-6.7722,0;14.5459,-6.1312,0;14.4826,-6.8355,0;6.6273,-1.0923,0;6.7986,-2.0775,0;7.6125,-.9209,0;7.7838,-1.9061,0;8.5977,-.7496,0;8.769,-1.7348,0;13.9049,-5.3637,0;13.1374,-6.0047,0;9.5829,-.5783,0;9.7542,-1.5635,0;

Duplicates DB08014

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08014.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08014.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08014.sdf

Formula	C₂₃H₃₁N₃O₃
MW	397.52
InChIKey	AQILFLLHLFBLLG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	5
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	4.68
logP	4.4924
PSA	64.55
MR	117.775
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.83892
PM7_Total_Energy_ev	-4687.44089
PM7_Electronic_Energy_ev	-36659.44218
PM7_Dipole_Debye	5.88721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.7
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	461.21
PM7_COSMO_Volue_cubic_ang	499.71
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	8.7
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-4.6625
PM7_Electronigativity_ev	4.6625
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	2.692124613003096
OPENEYE_Name	ethyl 4-[4-[1-(6-methylpyridazin-3-yl)-4-piperidyl]butoxy]benzoate
SMILES	c1cc(ccc1C(=O)OCC)OCCCCC2CCN(CC2)c3ccc(nn3)C
Canonical_SMILES	CCOC(=O)c1ccc(cc1)OCCCCC1CCN(CC1)c1ccc(nn1)C
InChI	1/C23H31N3O3/c1-3-28-23(27)20-8-10-21(11-9-20)29-17-5-4-6-19-13-15-26(16-14-19)22-12-7-18(2)24-25-22/h7-12,19H,3-6,13-17H2,1-2H3
InChI_3D	1S/C23H31N3O3/c1-3-28-23(27)20-8-10-21(11-9-20)29-17-5-4-6-19-13-15-26(16-14-19)22-12-7-18(2)24-25-22/h7-12,19H,3-6,13-17H2,1-2H3
AuxInfo	1/0/N:18,17,22,20,21,19,5,1,2,3,4,6,12,13,14,15,23,9,16,7,8,10,11,24,25,26,27,29,28/E:(8,9)(10,11)(13,14)(15,16)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;s9;;s16;s19;s20;s18;s21;d9;d10s24;s10s14s15;d11;s8s23;s11s22;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;s23;s23;/rC:11.5987,-3.3844,0;12.9304,-2.2723,0;10.9543,-2.6128,0;12.286,-1.5007,0;;.8674,-.4976,0;12.5834,-3.2102,0;11.2948,-1.6671,0;0,1.0051,0;1.7348,0,0;13.2244,-3.9777,0;4.1235,-2.386,0;4.9931,-.8847,0;3.2537,-1.8822,0;4.1233,-.3809,0;4.9888,-1.8847,0;-.8675,1.5026,0;14.1621,-6.4517,0;6.7129,-1.5849,0;7.6981,-1.4135,0;8.6833,-1.2422,0;13.5211,-5.6842,0;9.6686,-1.0709,0;.8674,1.5126,0;1.7348,1.0051,0;3.2491,-.8771,0;14.2096,-3.8064,0;10.6538,-.8995,0;12.8802,-4.9166,0;11.4272,-3.8541,0;13.4231,-2.1873,0;10.462,-2.7,0;12.4595,-1.0318,0;-.4327,-.2506,0;.8674,-.9976,0;4.4451,-2.7689,0;3.802,-2.7689,0;5.1652,-.4152,0;5.4852,-.9731,0;3.0829,-2.3522,0;2.761,-1.7967,0;3.8039,.0038,0;4.4459,.0011,0;5.1596,-2.3546,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;13.7783,-6.7722,0;14.5459,-6.1312,0;14.4826,-6.8355,0;6.6273,-1.0923,0;6.7986,-2.0775,0;7.6125,-.9209,0;7.7838,-1.9061,0;8.5977,-.7496,0;8.769,-1.7348,0;13.9049,-5.3637,0;13.1374,-6.0047,0;9.5829,-.5783,0;9.7542,-1.5635,0;
Duplicates	DB08014
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08014.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08014.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08014.sdf