CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13351_s0_p7 (11094)

Formula C₂₁H₂₆NO₂

MW 324.44

InChIKey KTHVBAZBLKXIHZ-YWAZNRPQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 3.9981

PSA 30.74

MR 101.296

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.68781

PM7_Total_Energy_ev -3700.75383

PM7_Electronic_Energy_ev -30443.56834

PM7_Dipole_Debye 17.82921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.54

PM7_LUMO_Energy_ev -3.787

PM7_COSMO_Area_square_ang 366.5

PM7_COSMO_Volue_cubic_ang 424.52

PM7_Electron_Affinity_ev 3.787

PM7_Ionization_Energy_ev 11.54

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -7.6635

PM7_Electronigativity_ev 7.6635

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 7.575033180704244

OPENEYE_Name [(1~{S},3~{R})-1-ethylpiperidin-1-ium-3-yl] 2,2-diphenylacetate

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)OC3CCC[NH+](C3)CC

Canonical_SMILES CC[N@H+]1CCC[C@H](C1)OC(=O)C(c1ccccc1)c1ccccc1

InChI 1/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3/p+1/fC21H26NO2/h22H/q+1

InChI_3D 1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3/p+1/t19-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,14,7,8,9,10,15,16,17,11,12,18,21,13,22,23,24/E:(3,4)(5,6,7,8)(10,11,12,13)(17,18)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;;s15s17;;s19;s11s12s13;s16s17s20;d13;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s22;/rC:3.5688,3.9096,0;4.8676,-3.4982,0;2.8003,3.2698,0;4.5092,3.5694,0;5.6362,-2.8583,0;3.9273,-3.1579,0;2.9739,2.2797,0;4.6828,2.5793,0;5.4626,-1.8682,0;3.7537,-2.1678,0;3.916,1.9295,0;4.5204,-1.518,0;3.2333,.0331,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.7718,4.1135,0;-1.1275,3.3488,0;4.2182,.2057,0;0,2.0104,0;2.8903,-.9063,0;2.5912,.7997,0;3.4825,4.4021,0;4.954,-3.9906,0;2.3308,3.442,0;4.8921,3.891,0;6.1056,-3.0305,0;3.5444,-3.4795,0;2.5896,1.9598,0;5.153,2.4093,0;5.8469,-1.5483,0;3.2835,-1.9978,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.7451,3.6709,0;-1.5099,3.0266,0;4.7107,.2921,0;.3221,2.3928,0;

Duplicates DB13351_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13351_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13351_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13351_s0_p7.sdf

Formula	C₂₁H₂₆NO₂
MW	324.44
InChIKey	KTHVBAZBLKXIHZ-YWAZNRPQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	3.9981
PSA	30.74
MR	101.296
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.68781
PM7_Total_Energy_ev	-3700.75383
PM7_Electronic_Energy_ev	-30443.56834
PM7_Dipole_Debye	17.82921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.54
PM7_LUMO_Energy_ev	-3.787
PM7_COSMO_Area_square_ang	366.5
PM7_COSMO_Volue_cubic_ang	424.52
PM7_Electron_Affinity_ev	3.787
PM7_Ionization_Energy_ev	11.54
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-7.6635
PM7_Electronigativity_ev	7.6635
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	7.575033180704244
OPENEYE_Name	[(1~{S},3~{R})-1-ethylpiperidin-1-ium-3-yl] 2,2-diphenylacetate
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)OC3CCC[NH+](C3)CC
Canonical_SMILES	CC[N@H+]1CCC[C@H](C1)OC(=O)C(c1ccccc1)c1ccccc1
InChI	1/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3/p+1/fC21H26NO2/h22H/q+1
InChI_3D	1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3/p+1/t19-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,14,7,8,9,10,15,16,17,11,12,18,21,13,22,23,24/E:(3,4)(5,6,7,8)(10,11,12,13)(17,18)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;;s15s17;;s19;s11s12s13;s16s17s20;d13;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s22;/rC:3.5688,3.9096,0;4.8676,-3.4982,0;2.8003,3.2698,0;4.5092,3.5694,0;5.6362,-2.8583,0;3.9273,-3.1579,0;2.9739,2.2797,0;4.6828,2.5793,0;5.4626,-1.8682,0;3.7537,-2.1678,0;3.916,1.9295,0;4.5204,-1.518,0;3.2333,.0331,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.7718,4.1135,0;-1.1275,3.3488,0;4.2182,.2057,0;0,2.0104,0;2.8903,-.9063,0;2.5912,.7997,0;3.4825,4.4021,0;4.954,-3.9906,0;2.3308,3.442,0;4.8921,3.891,0;6.1056,-3.0305,0;3.5444,-3.4795,0;2.5896,1.9598,0;5.153,2.4093,0;5.8469,-1.5483,0;3.2835,-1.9978,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.7451,3.6709,0;-1.5099,3.0266,0;4.7107,.2921,0;.3221,2.3928,0;
Duplicates	DB13351_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13351_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13351_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13351_s0_p7.sdf