CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08950_p0 (8568)

Formula C₂₂H₂₅N₃O

MW 347.46

InChIKey JXZZEXZZKAWDSP-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.9336

PSA 48.13

MR 109.321

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.68759

PM7_Total_Energy_ev -3893.2158

PM7_Electronic_Energy_ev -30746.85286

PM7_Dipole_Debye 2.76357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.395

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 394.16

PM7_COSMO_Volue_cubic_ang 439.4

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 8.395

PM7_Energy_Gap_ev 8.021

PM7_Global_Hardness_ev 4.0105

PM7_Global_Softness_ev 0.24934546814611644

PM7_Chemical_Potential_ev -4.3845

PM7_Electronigativity_ev 4.3845

PM7_Back_Donation_Energy_ev -1.002625

PM7_Electrophilicity_ev 2.396688723351203

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

SMILES c1ccc(cc1)C(=O)NC2CCN(CC2)CCc3c[nH]c4c3cccc4

Canonical_SMILES O=C(c1ccccc1)NC1CCN(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)/f/h24H

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)

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:51nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.2404,-8.6038,0;;8.2792,-7.6046,0;7.3583,-9.075,0;0,1.0058,0;.868,-.4978,0;7.4273,-7.071,0;6.5064,-8.5414,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.5366,-7.5368,0;2.6938,-.3125,0;1.736,1.0058,0;5.6891,-7.006,0;3.2631,-4.8726,0;4.9132,-4.3366,0;2.9525,-3.9166,0;4.6026,-3.3805,0;4.2419,-5.0778,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;5.725,-6.0066,0;4.8057,-7.4745,0;8.6642,-8.8692,0;-.4327,-.2506,0;8.7213,-7.3709,0;7.3411,-9.5747,0;-.4337,1.2545,0;.8677,-.9978,0;7.4468,-6.5714,0;6.0654,-8.777,0;.868,2.0138,0;3.7858,.5023,0;3.2466,-5.3724,0;2.768,-4.9427,0;5.3549,-4.1023,0;5.2203,-4.7312,0;2.5115,-4.1522,0;2.6432,-3.5238,0;4.6221,-2.8809,0;5.0979,-3.312,0;4.055,-5.5415,0;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;6.1667,-5.7723,0;

Duplicates DB08950_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08950_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08950_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08950_p0.sdf

Formula	C₂₂H₂₅N₃O
MW	347.46
InChIKey	JXZZEXZZKAWDSP-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.9336
PSA	48.13
MR	109.321
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.68759
PM7_Total_Energy_ev	-3893.2158
PM7_Electronic_Energy_ev	-30746.85286
PM7_Dipole_Debye	2.76357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.395
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	394.16
PM7_COSMO_Volue_cubic_ang	439.4
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	8.395
PM7_Energy_Gap_ev	8.021
PM7_Global_Hardness_ev	4.0105
PM7_Global_Softness_ev	0.24934546814611644
PM7_Chemical_Potential_ev	-4.3845
PM7_Electronigativity_ev	4.3845
PM7_Back_Donation_Energy_ev	-1.002625
PM7_Electrophilicity_ev	2.396688723351203
OPENEYE_Name	~{N}-[1-[2-(1~{H}-indol-3-yl)ethyl]-4-piperidyl]benzamide
SMILES	c1ccc(cc1)C(=O)NC2CCN(CC2)CCc3c[nH]c4c3cccc4
Canonical_SMILES	O=C(c1ccccc1)NC1CCN(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)/f/h24H
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)
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:51nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.2404,-8.6038,0;;8.2792,-7.6046,0;7.3583,-9.075,0;0,1.0058,0;.868,-.4978,0;7.4273,-7.071,0;6.5064,-8.5414,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.5366,-7.5368,0;2.6938,-.3125,0;1.736,1.0058,0;5.6891,-7.006,0;3.2631,-4.8726,0;4.9132,-4.3366,0;2.9525,-3.9166,0;4.6026,-3.3805,0;4.2419,-5.0778,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;5.725,-6.0066,0;4.8057,-7.4745,0;8.6642,-8.8692,0;-.4327,-.2506,0;8.7213,-7.3709,0;7.3411,-9.5747,0;-.4337,1.2545,0;.8677,-.9978,0;7.4468,-6.5714,0;6.0654,-8.777,0;.868,2.0138,0;3.7858,.5023,0;3.2466,-5.3724,0;2.768,-4.9427,0;5.3549,-4.1023,0;5.2203,-4.7312,0;2.5115,-4.1522,0;2.6432,-3.5238,0;4.6221,-2.8809,0;5.0979,-3.312,0;4.055,-5.5415,0;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;6.1667,-5.7723,0;
Duplicates	DB08950_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08950_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08950_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08950_p0.sdf