CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05137_p0 (5350)

Formula C₂₂H₂₇NO₂

MW 337.46

InChIKey MXYUKLILVYORSK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 4.1739

PSA 40.54

MR 105.438

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.2134

PM7_Total_Energy_ev -3843.31189

PM7_Electronic_Energy_ev -32003.62621

PM7_Dipole_Debye 2.63709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.664

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 372.02

PM7_COSMO_Volue_cubic_ang 443.26

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 8.664

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -4.6555

PM7_Electronigativity_ev 4.6555

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 2.703465167768492

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

SMILES c1ccc(cc1)C(=O)CC2CCCC(N2C)CC(c3ccccc3)O

Canonical_SMILES O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H](N1C)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

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/t19-,20+,21-/m0/s1

AuxInfo 1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-5.5144,3.3221,0;6.5384,.4913,0;-4.5304,3.5006,0;-5.8573,2.3827,0;5.8963,-.2754,0;6.201,1.4326,0;-3.8827,2.7318,0;-5.2096,1.614,0;4.9067,-.0989,0;5.2114,1.6091,0;-4.2191,1.7846,0;4.5592,.8443,0;-3.5748,1.0198,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;-2.5903,1.1954,0;2.5903,1.1954,0;3.5748,1.0198,0;0,2.0104,0;-3.9149,.0795,0;3.3992,.0354,0;-5.8365,3.7045,0;7.0306,.4035,0;-4.361,3.971,0;-6.3496,2.2957,0;6.0671,-.7453,0;6.5237,1.8146,0;-3.3908,2.8211,0;-5.3811,1.1443,0;4.5857,-.4822,0;5.0427,2.0798,0;.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;1.0404,1.9719,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-2.6781,1.6877,0;-2.5025,.7032,0;2.6781,1.6877,0;2.5025,.7032,0;3.6626,1.5121,0;2.929,-.1347,0;

Duplicates DB05137_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05137_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05137_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05137_p0.sdf

Formula	C₂₂H₂₇NO₂
MW	337.46
InChIKey	MXYUKLILVYORSK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	4.1739
PSA	40.54
MR	105.438
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.2134
PM7_Total_Energy_ev	-3843.31189
PM7_Electronic_Energy_ev	-32003.62621
PM7_Dipole_Debye	2.63709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.664
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	372.02
PM7_COSMO_Volue_cubic_ang	443.26
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	8.664
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-4.6555
PM7_Electronigativity_ev	4.6555
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	2.703465167768492
OPENEYE_Name	2-[(1~{R},2~{R},6~{S})-6-[(2~{S})-2-hydroxy-2-phenyl-ethyl]-1-methyl-2-piperidyl]-1-phenyl-ethanone
SMILES	c1ccc(cc1)C(=O)CC2CCCC(N2C)CC(c3ccccc3)O
Canonical_SMILES	O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H](N1C)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
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/t19-,20+,21-/m0/s1
AuxInfo	1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-5.5144,3.3221,0;6.5384,.4913,0;-4.5304,3.5006,0;-5.8573,2.3827,0;5.8963,-.2754,0;6.201,1.4326,0;-3.8827,2.7318,0;-5.2096,1.614,0;4.9067,-.0989,0;5.2114,1.6091,0;-4.2191,1.7846,0;4.5592,.8443,0;-3.5748,1.0198,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;-2.5903,1.1954,0;2.5903,1.1954,0;3.5748,1.0198,0;0,2.0104,0;-3.9149,.0795,0;3.3992,.0354,0;-5.8365,3.7045,0;7.0306,.4035,0;-4.361,3.971,0;-6.3496,2.2957,0;6.0671,-.7453,0;6.5237,1.8146,0;-3.3908,2.8211,0;-5.3811,1.1443,0;4.5857,-.4822,0;5.0427,2.0798,0;.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;1.0404,1.9719,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-2.6781,1.6877,0;-2.5025,.7032,0;2.6781,1.6877,0;2.5025,.7032,0;3.6626,1.5121,0;2.929,-.1347,0;
Duplicates	DB05137_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05137_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05137_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05137_p0.sdf