CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16122_p7 (12848)

Formula C₂₂H₂₆N₃

MW 332.47

InChIKey UJNWGFBJUHIJKK-BVBVEVMQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 4.125

PSA 20.57

MR 113.226

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 217.43954

PM7_Total_Energy_ev -3604.65979

PM7_Electronic_Energy_ev -29087.22681

PM7_Dipole_Debye 3.37606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.177

PM7_LUMO_Energy_ev -3.598

PM7_COSMO_Area_square_ang 383.98

PM7_COSMO_Volue_cubic_ang 428.62

PM7_Electron_Affinity_ev 3.598

PM7_Ionization_Energy_ev 11.177

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -7.3875

PM7_Electronigativity_ev 7.3875

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 7.20083866605093

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

SMILES c1ccc2c(c1)ccc(n2)CC[NH+]3CCN(CC3)c4cccc(c4)C

Canonical_SMILES Cc1cccc(c1)N1CC[NH+](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/p+1/fC22H26N3/h24H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;0,1.0089,0;11.0341,1.1881,0;.8707,-.4993,0;2.6039,-.5053,0;11.6802,1.9514,0;.8707,1.5185,0;10.0454,1.3698,0;3.4805,-.0073,0;10.3591,3.0762,0;1.7371,0,0;11.3478,2.8945,0;1.7414,1.0089,0;9.7029,2.3148,0;3.4848,1.0014,0;8.0732,1.7325,0;8.3868,3.4387,0;7.0847,1.9142,0;7.3983,3.6204,0;12.4843,4.2252,0;4.3535,1.4968,0;5.2222,1.9921,0;2.6125,1.5125,0;8.7194,2.4956,0;6.7423,2.8591,0;-.4326,-.2506,0;-.4338,1.2576,0;11.2024,.7173,0;.8712,-.9993,0;2.6011,-1.0053,0;12.172,1.861,0;.8707,2.0185,0;9.7224,.9882,0;3.9121,-.2597,0;10.1929,3.5478,0;8.5049,1.4801,0;7.8992,1.2637,0;8.3909,3.9387,0;8.88,3.521,0;7.082,1.4142,0;6.592,1.829,0;6.9681,3.8752,0;7.5736,4.0887,0;12.1041,4.55,0;12.8645,3.9005,0;12.809,4.6054,0;4.1058,1.9311,0;4.6012,1.0624,0;4.9745,2.4265,0;5.4698,1.5578,0;6.4245,3.245,0;

Duplicates DB16122_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16122_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16122_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16122_p7.sdf

Formula	C₂₂H₂₆N₃
MW	332.47
InChIKey	UJNWGFBJUHIJKK-BVBVEVMQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	4.125
PSA	20.57
MR	113.226
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	217.43954
PM7_Total_Energy_ev	-3604.65979
PM7_Electronic_Energy_ev	-29087.22681
PM7_Dipole_Debye	3.37606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.177
PM7_LUMO_Energy_ev	-3.598
PM7_COSMO_Area_square_ang	383.98
PM7_COSMO_Volue_cubic_ang	428.62
PM7_Electron_Affinity_ev	3.598
PM7_Ionization_Energy_ev	11.177
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-7.3875
PM7_Electronigativity_ev	7.3875
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	7.20083866605093
OPENEYE_Name	2-[2-[4-(m-tolyl)piperazin-1-ium-1-yl]ethyl]quinoline
SMILES	c1ccc2c(c1)ccc(n2)CC[NH+]3CCN(CC3)c4cccc(c4)C
Canonical_SMILES	Cc1cccc(c1)N1CC[NH+](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/p+1/fC22H26N3/h24H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;0,1.0089,0;11.0341,1.1881,0;.8707,-.4993,0;2.6039,-.5053,0;11.6802,1.9514,0;.8707,1.5185,0;10.0454,1.3698,0;3.4805,-.0073,0;10.3591,3.0762,0;1.7371,0,0;11.3478,2.8945,0;1.7414,1.0089,0;9.7029,2.3148,0;3.4848,1.0014,0;8.0732,1.7325,0;8.3868,3.4387,0;7.0847,1.9142,0;7.3983,3.6204,0;12.4843,4.2252,0;4.3535,1.4968,0;5.2222,1.9921,0;2.6125,1.5125,0;8.7194,2.4956,0;6.7423,2.8591,0;-.4326,-.2506,0;-.4338,1.2576,0;11.2024,.7173,0;.8712,-.9993,0;2.6011,-1.0053,0;12.172,1.861,0;.8707,2.0185,0;9.7224,.9882,0;3.9121,-.2597,0;10.1929,3.5478,0;8.5049,1.4801,0;7.8992,1.2637,0;8.3909,3.9387,0;8.88,3.521,0;7.082,1.4142,0;6.592,1.829,0;6.9681,3.8752,0;7.5736,4.0887,0;12.1041,4.55,0;12.8645,3.9005,0;12.809,4.6054,0;4.1058,1.9311,0;4.6012,1.0624,0;4.9745,2.4265,0;5.4698,1.5578,0;6.4245,3.245,0;
Duplicates	DB16122_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16122_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16122_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16122_p7.sdf