CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16122_p0 (12847)

Formula C₂₂H₂₅N₃

MW 331.46

InChIKey UJNWGFBJUHIJKK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.9108

PSA 19.37

MR 112.263

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.76008

PM7_Total_Energy_ev -3597.22694

PM7_Electronic_Energy_ev -28595.96918

PM7_Dipole_Debye 3.35755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.988

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 382.07

PM7_COSMO_Volue_cubic_ang 424.61

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 7.988

PM7_Energy_Gap_ev 6.934

PM7_Global_Hardness_ev 3.467

PM7_Global_Softness_ev 0.2884338044418806

PM7_Chemical_Potential_ev -4.521

PM7_Electronigativity_ev 4.521

PM7_Back_Donation_Energy_ev -0.86675

PM7_Electrophilicity_ev 2.947712864147678

OPENEYE_Name 2-[2-[4-(m-tolyl)piperazin-1-yl]ethyl]quinoline

SMILES c1ccc2c(c1)ccc(n2)CCN3CCN(CC3)c4cccc(c4)C

Canonical_SMILES Cc1cccc(c1)N1CCN(CC1)CCc1ccc2c(n1)cccc2

InChI 1/C22H25N3/c1-18-5-4-7-21(17-18)25-15-13-24(14-16-25)12-11-20-10-9-19-6-2-3-8-22(19)23-20/h2-10,17H,11-16H2,1H3

InChI_3D 1S/C22H25N3/c1-18-5-4-7-21(17-18)25-15-13-24(14-16-25)12-11-20-10-9-19-6-2-3-8-22(19)23-20/h2-10,17H,11-16H2,1H3

AuxInfo 1/0/N:20,1,2,3,6,4,8,7,5,9,21,22,18,19,16,17,10,12,11,15,14,13,23,25,24/E:(13,14)(15,16)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s2;s3;d5;;d4s5;s6d10;d7s11;d8s10;s9;;;s16;s17;s12;s15;s21;s13d15;s14s16s17;s18s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;0,1.0089,0;10.4497,3.9746,0;.8707,-.4993,0;2.6039,-.5053,0;10.4521,4.9746,0;.8707,1.5185,0;9.5765,3.4766,0;3.4805,-.0073,0;8.717,4.9838,0;1.7371,0,0;9.5902,5.4817,0;1.7414,1.0089,0;8.7057,3.9787,0;3.4848,1.0014,0;7.8345,2.4833,0;6.9751,3.9903,0;6.9614,1.9854,0;6.102,3.4924,0;9.597,6.4817,0;4.3535,1.4968,0;5.2222,1.9921,0;2.6125,1.5125,0;7.8371,3.4833,0;6.0908,2.4875,0;-.4326,-.2506,0;-.4338,1.2576,0;10.8817,3.7229,0;.8712,-.9993,0;2.6011,-1.0053,0;10.8865,5.2223,0;.8707,2.0185,0;9.5753,2.9766,0;3.9121,-.2597,0;8.2861,5.2374,0;8.3272,2.5684,0;8.0034,2.0127,0;6.6561,4.3753,0;7.2993,4.371,0;7.2815,1.6013,0;6.6394,1.6029,0;5.6088,3.4101,0;5.9344,3.9635,0;9.097,6.4851,0;10.097,6.4783,0;9.6004,6.9817,0;4.1058,1.9311,0;4.6012,1.0624,0;4.9745,2.4265,0;5.4698,1.5578,0;

Duplicates DB16122_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16122_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16122_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16122_p0.sdf

Formula	C₂₂H₂₅N₃
MW	331.46
InChIKey	UJNWGFBJUHIJKK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.9108
PSA	19.37
MR	112.263
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.76008
PM7_Total_Energy_ev	-3597.22694
PM7_Electronic_Energy_ev	-28595.96918
PM7_Dipole_Debye	3.35755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.988
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	382.07
PM7_COSMO_Volue_cubic_ang	424.61
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	7.988
PM7_Energy_Gap_ev	6.934
PM7_Global_Hardness_ev	3.467
PM7_Global_Softness_ev	0.2884338044418806
PM7_Chemical_Potential_ev	-4.521
PM7_Electronigativity_ev	4.521
PM7_Back_Donation_Energy_ev	-0.86675
PM7_Electrophilicity_ev	2.947712864147678
OPENEYE_Name	2-[2-[4-(m-tolyl)piperazin-1-yl]ethyl]quinoline
SMILES	c1ccc2c(c1)ccc(n2)CCN3CCN(CC3)c4cccc(c4)C
Canonical_SMILES	Cc1cccc(c1)N1CCN(CC1)CCc1ccc2c(n1)cccc2
InChI	1/C22H25N3/c1-18-5-4-7-21(17-18)25-15-13-24(14-16-25)12-11-20-10-9-19-6-2-3-8-22(19)23-20/h2-10,17H,11-16H2,1H3
InChI_3D	1S/C22H25N3/c1-18-5-4-7-21(17-18)25-15-13-24(14-16-25)12-11-20-10-9-19-6-2-3-8-22(19)23-20/h2-10,17H,11-16H2,1H3
AuxInfo	1/0/N:20,1,2,3,6,4,8,7,5,9,21,22,18,19,16,17,10,12,11,15,14,13,23,25,24/E:(13,14)(15,16)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s2;s3;d5;;d4s5;s6d10;d7s11;d8s10;s9;;;s16;s17;s12;s15;s21;s13d15;s14s16s17;s18s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;0,1.0089,0;10.4497,3.9746,0;.8707,-.4993,0;2.6039,-.5053,0;10.4521,4.9746,0;.8707,1.5185,0;9.5765,3.4766,0;3.4805,-.0073,0;8.717,4.9838,0;1.7371,0,0;9.5902,5.4817,0;1.7414,1.0089,0;8.7057,3.9787,0;3.4848,1.0014,0;7.8345,2.4833,0;6.9751,3.9903,0;6.9614,1.9854,0;6.102,3.4924,0;9.597,6.4817,0;4.3535,1.4968,0;5.2222,1.9921,0;2.6125,1.5125,0;7.8371,3.4833,0;6.0908,2.4875,0;-.4326,-.2506,0;-.4338,1.2576,0;10.8817,3.7229,0;.8712,-.9993,0;2.6011,-1.0053,0;10.8865,5.2223,0;.8707,2.0185,0;9.5753,2.9766,0;3.9121,-.2597,0;8.2861,5.2374,0;8.3272,2.5684,0;8.0034,2.0127,0;6.6561,4.3753,0;7.2993,4.371,0;7.2815,1.6013,0;6.6394,1.6029,0;5.6088,3.4101,0;5.9344,3.9635,0;9.097,6.4851,0;10.097,6.4783,0;9.6004,6.9817,0;4.1058,1.9311,0;4.6012,1.0624,0;4.9745,2.4265,0;5.4698,1.5578,0;
Duplicates	DB16122_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16122_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16122_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16122_p0.sdf