CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08950_p7 (8569)

Formula C₂₂H₂₆N₃O

MW 348.47

InChIKey JXZZEXZZKAWDSP-PAVMCFGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 4.1478

PSA 49.33

MR 110.284

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.0924

PM7_Total_Energy_ev -3900.70314

PM7_Electronic_Energy_ev -31221.50694

PM7_Dipole_Debye 5.55284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.08

PM7_LUMO_Energy_ev -3.562

PM7_COSMO_Area_square_ang 393.89

PM7_COSMO_Volue_cubic_ang 443.91

PM7_Electron_Affinity_ev 3.562

PM7_Ionization_Energy_ev 11.08

PM7_Energy_Gap_ev 7.518

PM7_Global_Hardness_ev 3.759

PM7_Global_Softness_ev 0.26602819898909286

PM7_Chemical_Potential_ev -7.321

PM7_Electronigativity_ev 7.321

PM7_Back_Donation_Energy_ev -0.93975

PM7_Electrophilicity_ev 7.1291621441872834

OPENEYE_Name ~{N}-[1-[2-(1~{H}-indol-3-yl)ethyl]piperidin-1-ium-4-yl]benzamide

SMILES c1ccc(cc1)C(=O)NC2CC[NH+](CC2)CCc3c[nH]c4c3cccc4

Canonical_SMILES O=C(c1ccccc1)N[C@@H]1CC[N@H+](CC1)CCc1c[nH]c2c1cccc2

InChI 1/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26)/p+1/fC22H26N3O/h24-25H/q+1

InChI_3D 1S/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26)/p+1

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,21,16,17,22,18,19,10,12,13,20,11,14,15,23,25,24,26/E:(2,3)(6,7)(11,12)(14,15)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;s12;;;s16;s17;s16s17;s13;s21;s10s14;s18s19s22;s15s20;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s25;s24;/rC:3.8818,-11.0144,0;;4.5553,-10.2752,0;2.9036,-10.8064,0;0,1.0058,0;.868,-.4978,0;4.2475,-9.3183,0;2.5958,-9.8495,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;3.2662,-9.1006,0;2.6938,-.3125,0;1.736,1.0058,0;2.96,-8.1486,0;2.4792,-4.954,0;4.0865,-5.6072,0;2.8576,-4.0228,0;4.465,-4.676,0;3.0956,-5.7415,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.8524,-3.879,0;3.6314,-7.4075,0;1.9825,-7.9378,0;4.0348,-11.4904,0;-.4327,-.2506,0;5.0439,-10.3813,0;2.5685,-11.1775,0;-.4337,1.2545,0;.8677,-.9978,0;4.5843,-8.9487,0;2.1068,-9.7455,0;.868,2.0138,0;3.7858,.5023,0;2.1446,-5.3256,0;2.0554,-4.6886,0;4.5753,-5.7126,0;4.0671,-6.1068,0;2.3686,-3.9188,0;2.8741,-3.523,0;4.8017,-4.3064,0;4.8879,-4.9426,0;2.6539,-5.9758,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.1201,-7.5129,0;4.2948,-3.646,0;

Duplicates DB08950_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08950_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08950_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08950_p7.sdf

Formula	C₂₂H₂₆N₃O
MW	348.47
InChIKey	JXZZEXZZKAWDSP-PAVMCFGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	4.1478
PSA	49.33
MR	110.284
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.0924
PM7_Total_Energy_ev	-3900.70314
PM7_Electronic_Energy_ev	-31221.50694
PM7_Dipole_Debye	5.55284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.08
PM7_LUMO_Energy_ev	-3.562
PM7_COSMO_Area_square_ang	393.89
PM7_COSMO_Volue_cubic_ang	443.91
PM7_Electron_Affinity_ev	3.562
PM7_Ionization_Energy_ev	11.08
PM7_Energy_Gap_ev	7.518
PM7_Global_Hardness_ev	3.759
PM7_Global_Softness_ev	0.26602819898909286
PM7_Chemical_Potential_ev	-7.321
PM7_Electronigativity_ev	7.321
PM7_Back_Donation_Energy_ev	-0.93975
PM7_Electrophilicity_ev	7.1291621441872834
OPENEYE_Name	~{N}-[1-[2-(1~{H}-indol-3-yl)ethyl]piperidin-1-ium-4-yl]benzamide
SMILES	c1ccc(cc1)C(=O)NC2CC[NH+](CC2)CCc3c[nH]c4c3cccc4
Canonical_SMILES	O=C(c1ccccc1)N[C@@H]1CC[N@H+](CC1)CCc1c[nH]c2c1cccc2
InChI	1/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26)/p+1/fC22H26N3O/h24-25H/q+1
InChI_3D	1S/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26)/p+1
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,21,16,17,22,18,19,10,12,13,20,11,14,15,23,25,24,26/E:(2,3)(6,7)(11,12)(14,15)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;s12;;;s16;s17;s16s17;s13;s21;s10s14;s18s19s22;s15s20;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s25;s24;/rC:3.8818,-11.0144,0;;4.5553,-10.2752,0;2.9036,-10.8064,0;0,1.0058,0;.868,-.4978,0;4.2475,-9.3183,0;2.5958,-9.8495,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;3.2662,-9.1006,0;2.6938,-.3125,0;1.736,1.0058,0;2.96,-8.1486,0;2.4792,-4.954,0;4.0865,-5.6072,0;2.8576,-4.0228,0;4.465,-4.676,0;3.0956,-5.7415,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.8524,-3.879,0;3.6314,-7.4075,0;1.9825,-7.9378,0;4.0348,-11.4904,0;-.4327,-.2506,0;5.0439,-10.3813,0;2.5685,-11.1775,0;-.4337,1.2545,0;.8677,-.9978,0;4.5843,-8.9487,0;2.1068,-9.7455,0;.868,2.0138,0;3.7858,.5023,0;2.1446,-5.3256,0;2.0554,-4.6886,0;4.5753,-5.7126,0;4.0671,-6.1068,0;2.3686,-3.9188,0;2.8741,-3.523,0;4.8017,-4.3064,0;4.8879,-4.9426,0;2.6539,-5.9758,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.1201,-7.5129,0;4.2948,-3.646,0;
Duplicates	DB08950_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08950_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08950_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08950_p7.sdf