CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00527_p0 (558)

Formula C₂₀H₂₉N₃O₂

MW 343.47

InChIKey PUFQVTATUTYEAL-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 3.8762

PSA 54.46

MR 102.583

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.99217

PM7_Total_Energy_ev -3997.14819

PM7_Electronic_Energy_ev -31936.41525

PM7_Dipole_Debye 2.44016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.829

PM7_LUMO_Energy_ev -1.267

PM7_COSMO_Area_square_ang 410.09

PM7_COSMO_Volue_cubic_ang 444.96

PM7_Electron_Affinity_ev 1.267

PM7_Ionization_Energy_ev 8.829

PM7_Energy_Gap_ev 7.562

PM7_Global_Hardness_ev 3.781

PM7_Global_Softness_ev 0.2644802962179318

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -0.94525

PM7_Electrophilicity_ev 3.369783655117694

OPENEYE_Name 2-butoxy-~{N}-[2-(diethylamino)ethyl]quinoline-4-carboxamide

SMILES c1ccc2c(c1)c(cc(n2)OCCCC)C(=O)NCCN(CC)CC

Canonical_SMILES CCCCOc1nc2ccccc2c(c1)C(=O)NCCN(CC)CC

InChI 1/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)/f/h21H

InChI_3D 1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)

AuxInfo 1/1/N:11,12,13,14,16,17,15,1,2,3,4,18,19,20,5,6,7,8,9,10,22,21,23,24,25/E:(2,3)(5,6)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s5;s7;;;;s11;s14;s12;s13;;s18;s15;s8d9;s10s18;s16s17s19;d10;s9s20;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;2.5941,-2.2553,0;4.3748,5.4967,0;-.029,-6.7407,0;3.4351,-6.76,0;4.3695,4.4967,0;4.3641,3.4967,0;.8398,-6.2456,0;2.5718,-6.2552,0;1.7198,-3.7504,0;1.7142,-4.7504,0;4.3588,2.4968,0;2.6125,1.5125,0;1.7253,-2.7504,0;1.7086,-5.7504,0;3.4574,-2.7601,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.8748,5.4994,0;4.3775,5.9967,0;4.8748,5.4941,0;-.2766,-6.3063,0;.2186,-7.1751,0;-.4634,-6.9883,0;3.1827,-7.1916,0;3.6875,-6.3284,0;3.8667,-7.0124,0;4.8695,4.4941,0;3.8695,4.4994,0;4.8641,3.4941,0;3.8642,3.4994,0;1.0874,-6.68,0;.5922,-5.8112,0;2.8243,-5.8236,0;2.3194,-6.6868,0;2.2198,-3.7532,0;1.2198,-3.7476,0;1.2142,-4.7476,0;2.2142,-4.7532,0;4.8588,2.4941,0;3.8588,2.4994,0;1.2937,-2.498,0;

Duplicates DB00527_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00527_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00527_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00527_p0.sdf

Formula	C₂₀H₂₉N₃O₂
MW	343.47
InChIKey	PUFQVTATUTYEAL-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	3.8762
PSA	54.46
MR	102.583
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.99217
PM7_Total_Energy_ev	-3997.14819
PM7_Electronic_Energy_ev	-31936.41525
PM7_Dipole_Debye	2.44016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.829
PM7_LUMO_Energy_ev	-1.267
PM7_COSMO_Area_square_ang	410.09
PM7_COSMO_Volue_cubic_ang	444.96
PM7_Electron_Affinity_ev	1.267
PM7_Ionization_Energy_ev	8.829
PM7_Energy_Gap_ev	7.562
PM7_Global_Hardness_ev	3.781
PM7_Global_Softness_ev	0.2644802962179318
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-0.94525
PM7_Electrophilicity_ev	3.369783655117694
OPENEYE_Name	2-butoxy-~{N}-[2-(diethylamino)ethyl]quinoline-4-carboxamide
SMILES	c1ccc2c(c1)c(cc(n2)OCCCC)C(=O)NCCN(CC)CC
Canonical_SMILES	CCCCOc1nc2ccccc2c(c1)C(=O)NCCN(CC)CC
InChI	1/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)/f/h21H
InChI_3D	1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)
AuxInfo	1/1/N:11,12,13,14,16,17,15,1,2,3,4,18,19,20,5,6,7,8,9,10,22,21,23,24,25/E:(2,3)(5,6)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s5;s7;;;;s11;s14;s12;s13;;s18;s15;s8d9;s10s18;s16s17s19;d10;s9s20;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;2.5941,-2.2553,0;4.3748,5.4967,0;-.029,-6.7407,0;3.4351,-6.76,0;4.3695,4.4967,0;4.3641,3.4967,0;.8398,-6.2456,0;2.5718,-6.2552,0;1.7198,-3.7504,0;1.7142,-4.7504,0;4.3588,2.4968,0;2.6125,1.5125,0;1.7253,-2.7504,0;1.7086,-5.7504,0;3.4574,-2.7601,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.8748,5.4994,0;4.3775,5.9967,0;4.8748,5.4941,0;-.2766,-6.3063,0;.2186,-7.1751,0;-.4634,-6.9883,0;3.1827,-7.1916,0;3.6875,-6.3284,0;3.8667,-7.0124,0;4.8695,4.4941,0;3.8695,4.4994,0;4.8641,3.4941,0;3.8642,3.4994,0;1.0874,-6.68,0;.5922,-5.8112,0;2.8243,-5.8236,0;2.3194,-6.6868,0;2.2198,-3.7532,0;1.2198,-3.7476,0;1.2142,-4.7476,0;2.2142,-4.7532,0;4.8588,2.4941,0;3.8588,2.4994,0;1.2937,-2.498,0;
Duplicates	DB00527_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00527_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00527_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00527_p0.sdf