CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01228_s0_p7 (1441)

Formula C₂₂H₂₉N₂O₂

MW 353.48

InChIKey PJWPNDMDCLXCOM-ZJEYRHSCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 4.5895

PSA 42.77

MR 111.423

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.04039

PM7_Total_Energy_ev -4050.48626

PM7_Electronic_Energy_ev -34286.27456

PM7_Dipole_Debye 20.99693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.096

PM7_LUMO_Energy_ev -3.697

PM7_COSMO_Area_square_ang 392.59

PM7_COSMO_Volue_cubic_ang 456.87

PM7_Electron_Affinity_ev 3.697

PM7_Ionization_Energy_ev 11.096

PM7_Energy_Gap_ev 7.399

PM7_Global_Hardness_ev 3.6995

PM7_Global_Softness_ev 0.27030679821597514

PM7_Chemical_Potential_ev -7.3965

PM7_Electronigativity_ev 7.3965

PM7_Back_Donation_Energy_ev -0.924875

PM7_Electrophilicity_ev 7.394000844708745

OPENEYE_Name 4-methoxy-~{N}-[2-[2-[(1~{S},2~{R})-1-methylpiperidin-1-ium-2-yl]ethyl]phenyl]benzamide

SMILES c1ccc(c(c1)CCC2CCCC[NH+]2C)NC(=O)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)C(=O)Nc1ccccc1CC[C@H]1CCCC[N@@H+]1C

InChI 1/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)/p+1/fC22H29N2O2/h23-24H/q+1

InChI_3D 1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)/p+1/t19-/m1/s1

AuxInfo 1/1/N:19,20,1,2,14,15,5,16,6,21,3,4,22,7,8,17,10,9,18,12,11,13,24,23,25,26/E:(11,12)(14,15)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s14;s14;s15;s16;;;s10;s18s21;s17s18s19;s11s13;d13;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s23;/rC:1.8642,6.7305,0;2.8487,6.9061,0;6.4085,4.0041,0;5.0783,2.8901,0;1.5186,5.7921,0;3.4941,6.1354,0;7.0539,3.2334,0;5.7237,2.1195,0;5.424,3.8285,0;2.1639,5.0215,0;3.155,5.1892,0;6.7148,2.2872,0;4.782,4.5952,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;8.3418,1.6932,0;1.8182,4.0831,0;1.4725,3.1448,0;0,2.0104,0;3.797,4.4225,0;5.1249,5.5346,0;7.3568,1.5205,0;1.5432,7.1139,0;3.0195,7.376,0;6.5793,4.474,0;4.5857,2.8045,0;1.0259,5.7065,0;3.9863,6.2232,0;7.5461,3.3212,0;5.5509,1.6503,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;8.4281,1.2007,0;8.2554,2.1857,0;8.8343,1.7795,0;2.2874,3.9103,0;1.349,4.256,0;1.0033,3.3177,0;1.9417,2.9719,0;3.6255,3.9528,0;.3221,2.3928,0;

Duplicates DB01228_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01228_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01228_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01228_s0_p7.sdf

Formula	C₂₂H₂₉N₂O₂
MW	353.48
InChIKey	PJWPNDMDCLXCOM-ZJEYRHSCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	4.5895
PSA	42.77
MR	111.423
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.04039
PM7_Total_Energy_ev	-4050.48626
PM7_Electronic_Energy_ev	-34286.27456
PM7_Dipole_Debye	20.99693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.096
PM7_LUMO_Energy_ev	-3.697
PM7_COSMO_Area_square_ang	392.59
PM7_COSMO_Volue_cubic_ang	456.87
PM7_Electron_Affinity_ev	3.697
PM7_Ionization_Energy_ev	11.096
PM7_Energy_Gap_ev	7.399
PM7_Global_Hardness_ev	3.6995
PM7_Global_Softness_ev	0.27030679821597514
PM7_Chemical_Potential_ev	-7.3965
PM7_Electronigativity_ev	7.3965
PM7_Back_Donation_Energy_ev	-0.924875
PM7_Electrophilicity_ev	7.394000844708745
OPENEYE_Name	4-methoxy-~{N}-[2-[2-[(1~{S},2~{R})-1-methylpiperidin-1-ium-2-yl]ethyl]phenyl]benzamide
SMILES	c1ccc(c(c1)CCC2CCCC[NH+]2C)NC(=O)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)Nc1ccccc1CC[C@H]1CCCC[N@@H+]1C
InChI	1/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)/p+1/fC22H29N2O2/h23-24H/q+1
InChI_3D	1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)/p+1/t19-/m1/s1
AuxInfo	1/1/N:19,20,1,2,14,15,5,16,6,21,3,4,22,7,8,17,10,9,18,12,11,13,24,23,25,26/E:(11,12)(14,15)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s14;s14;s15;s16;;;s10;s18s21;s17s18s19;s11s13;d13;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s23;/rC:1.8642,6.7305,0;2.8487,6.9061,0;6.4085,4.0041,0;5.0783,2.8901,0;1.5186,5.7921,0;3.4941,6.1354,0;7.0539,3.2334,0;5.7237,2.1195,0;5.424,3.8285,0;2.1639,5.0215,0;3.155,5.1892,0;6.7148,2.2872,0;4.782,4.5952,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;8.3418,1.6932,0;1.8182,4.0831,0;1.4725,3.1448,0;0,2.0104,0;3.797,4.4225,0;5.1249,5.5346,0;7.3568,1.5205,0;1.5432,7.1139,0;3.0195,7.376,0;6.5793,4.474,0;4.5857,2.8045,0;1.0259,5.7065,0;3.9863,6.2232,0;7.5461,3.3212,0;5.5509,1.6503,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;8.4281,1.2007,0;8.2554,2.1857,0;8.8343,1.7795,0;2.2874,3.9103,0;1.349,4.256,0;1.0033,3.3177,0;1.9417,2.9719,0;3.6255,3.9528,0;.3221,2.3928,0;
Duplicates	DB01228_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01228_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01228_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01228_s0_p7.sdf