CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05137_p7 (5351)

Formula C₂₂H₂₈NO₂

MW 338.47

InChIKey MXYUKLILVYORSK-DDIKNLGVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 4.3881

PSA 41.74

MR 106.401

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.39806

PM7_Total_Energy_ev -3850.60361

PM7_Electronic_Energy_ev -32588.30245

PM7_Dipole_Debye 4.39867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.439

PM7_LUMO_Energy_ev -3.47

PM7_COSMO_Area_square_ang 372.48

PM7_COSMO_Volue_cubic_ang 447.69

PM7_Electron_Affinity_ev 3.47

PM7_Ionization_Energy_ev 12.439

PM7_Energy_Gap_ev 8.969

PM7_Global_Hardness_ev 4.4845

PM7_Global_Softness_ev 0.2229902999219534

PM7_Chemical_Potential_ev -7.9545

PM7_Electronigativity_ev 7.9545

PM7_Back_Donation_Energy_ev -1.121125

PM7_Electrophilicity_ev 7.054751951165124

OPENEYE_Name 2-[(1~{R},2~{R},6~{S})-6-[(2~{S})-2-hydroxy-2-phenyl-ethyl]-1-methyl-piperidin-1-ium-2-yl]-1-phenyl-ethanone

SMILES c1ccc(cc1)C(=O)CC2CCCC([NH+]2C)CC(c3ccccc3)O

Canonical_SMILES O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H]([N@@H+]1C)CC(=O)c1ccccc1

InChI 1/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/p+1/fC22H28NO2/h23H/q+1

InChI_3D 1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/p+1/t19-,20+,21-/m0/s1

AuxInfo 1/1/N:19,2,1,5,6,3,4,14,9,10,7,8,16,15,21,20,12,11,18,17,22,13,23,25,24/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;s14;s14;s15;s16;;s13s17;s18;s12s21;s17s18s19;d13;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s25;s23;/rC:-5.5144,3.3221,0;2.859,6.9079,0;-4.5304,3.5006,0;-5.8573,2.3827,0;3.501,6.1412,0;1.8729,6.741,0;-3.8827,2.7318,0;-5.2096,1.614,0;3.1535,5.198,0;1.5254,5.7978,0;-4.2191,1.7846,0;2.1639,5.0215,0;-3.5748,1.0198,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-2.5903,1.1954,0;1.4725,3.1448,0;1.8182,4.0831,0;0,2.0104,0;-3.9149,.0795,0;2.7566,3.7374,0;-5.8365,3.7045,0;3.0318,7.3771,0;-4.361,3.971,0;-6.3496,2.2957,0;3.9936,6.2268,0;1.5536,7.1257,0;-3.3908,2.8211,0;-5.3811,1.1443,0;3.4745,4.8146,0;1.0324,5.7143,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-2.6781,1.6877,0;-2.5025,.7032,0;1.0033,3.3177,0;1.9417,2.9719,0;1.349,4.256,0;2.8414,3.2447,0;.3221,2.3928,0;

Duplicates DB05137_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05137_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05137_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05137_p7.sdf

Formula	C₂₂H₂₈NO₂
MW	338.47
InChIKey	MXYUKLILVYORSK-DDIKNLGVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	4.3881
PSA	41.74
MR	106.401
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.39806
PM7_Total_Energy_ev	-3850.60361
PM7_Electronic_Energy_ev	-32588.30245
PM7_Dipole_Debye	4.39867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.439
PM7_LUMO_Energy_ev	-3.47
PM7_COSMO_Area_square_ang	372.48
PM7_COSMO_Volue_cubic_ang	447.69
PM7_Electron_Affinity_ev	3.47
PM7_Ionization_Energy_ev	12.439
PM7_Energy_Gap_ev	8.969
PM7_Global_Hardness_ev	4.4845
PM7_Global_Softness_ev	0.2229902999219534
PM7_Chemical_Potential_ev	-7.9545
PM7_Electronigativity_ev	7.9545
PM7_Back_Donation_Energy_ev	-1.121125
PM7_Electrophilicity_ev	7.054751951165124
OPENEYE_Name	2-[(1~{R},2~{R},6~{S})-6-[(2~{S})-2-hydroxy-2-phenyl-ethyl]-1-methyl-piperidin-1-ium-2-yl]-1-phenyl-ethanone
SMILES	c1ccc(cc1)C(=O)CC2CCCC([NH+]2C)CC(c3ccccc3)O
Canonical_SMILES	O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H]([N@@H+]1C)CC(=O)c1ccccc1
InChI	1/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/p+1/fC22H28NO2/h23H/q+1
InChI_3D	1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/p+1/t19-,20+,21-/m0/s1
AuxInfo	1/1/N:19,2,1,5,6,3,4,14,9,10,7,8,16,15,21,20,12,11,18,17,22,13,23,25,24/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;s14;s14;s15;s16;;s13s17;s18;s12s21;s17s18s19;d13;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s25;s23;/rC:-5.5144,3.3221,0;2.859,6.9079,0;-4.5304,3.5006,0;-5.8573,2.3827,0;3.501,6.1412,0;1.8729,6.741,0;-3.8827,2.7318,0;-5.2096,1.614,0;3.1535,5.198,0;1.5254,5.7978,0;-4.2191,1.7846,0;2.1639,5.0215,0;-3.5748,1.0198,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-2.5903,1.1954,0;1.4725,3.1448,0;1.8182,4.0831,0;0,2.0104,0;-3.9149,.0795,0;2.7566,3.7374,0;-5.8365,3.7045,0;3.0318,7.3771,0;-4.361,3.971,0;-6.3496,2.2957,0;3.9936,6.2268,0;1.5536,7.1257,0;-3.3908,2.8211,0;-5.3811,1.1443,0;3.4745,4.8146,0;1.0324,5.7143,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-2.6781,1.6877,0;-2.5025,.7032,0;1.0033,3.3177,0;1.9417,2.9719,0;1.349,4.256,0;2.8414,3.2447,0;.3221,2.3928,0;
Duplicates	DB05137_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05137_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05137_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05137_p7.sdf