CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13844_s0 (11648)

Formula C₂₂H₂₈NO₃

MW 354.47

InChIKey WPUKUEMZZRVAKZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 3.0534

PSA 46.53

MR 107.242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.48586

PM7_Total_Energy_ev -4145.595

PM7_Electronic_Energy_ev -36025.22858

PM7_Dipole_Debye 18.08991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.589

PM7_LUMO_Energy_ev -3.83

PM7_COSMO_Area_square_ang 379.32

PM7_COSMO_Volue_cubic_ang 453.54

PM7_Electron_Affinity_ev 3.83

PM7_Ionization_Energy_ev 11.589

PM7_Energy_Gap_ev 7.759

PM7_Global_Hardness_ev 3.8795

PM7_Global_Softness_ev 0.2577651759247326

PM7_Chemical_Potential_ev -7.7095

PM7_Electronigativity_ev 7.7095

PM7_Back_Donation_Energy_ev -0.969875

PM7_Electrophilicity_ev 7.660315794561154

OPENEYE_Name [(1~{S},3~{R})-1-ethyl-1-methyl-piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenyl-acetate

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

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

InChI 1/C22H28NO3/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3/q+1

InChI_3D 1S/C22H28NO3/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3/q+1/t20-,23+/m1/s1

AuxInfo 1/0/N:19,20,21,1,2,3,4,5,6,14,7,8,9,10,15,16,17,11,12,18,13,22,23,24,25,26/E:(4,5)(6,7,8,9)(11,12,13,14)(18,19)/CRV:23+1/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;;s15s17;;;s19;s11s12s13;s16s17s20s21;d13;s22;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;s20;s21;s21;s25;/rC:7.9221,.8552,0;4.8676,-3.4982,0;7.2823,1.6237,0;7.5819,-.0852,0;5.6362,-2.8583,0;3.9273,-3.1579,0;6.2922,1.4501,0;6.5918,-.2588,0;5.4626,-1.8682,0;3.7537,-2.1678,0;5.9419,.508,0;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;1.1275,3.3488,0;4.2182,.2057,0;0,2.0104,0;2.8903,-.9063,0;4.0455,1.1907,0;2.5912,.7997,0;8.4146,.9415,0;4.954,-3.9906,0;7.4544,2.0931,0;7.9035,-.4681,0;6.1056,-3.0305,0;3.5444,-3.4795,0;5.9723,1.8344,0;6.4217,-.729,0;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;2.094,4.4959,0;1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.5099,3.0266,0;.7451,3.6709,0;3.5759,1.3622,0;

Duplicates DB13844_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13844_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13844_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13844_s0.sdf

Formula	C₂₂H₂₈NO₃
MW	354.47
InChIKey	WPUKUEMZZRVAKZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	3.0534
PSA	46.53
MR	107.242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.48586
PM7_Total_Energy_ev	-4145.595
PM7_Electronic_Energy_ev	-36025.22858
PM7_Dipole_Debye	18.08991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.589
PM7_LUMO_Energy_ev	-3.83
PM7_COSMO_Area_square_ang	379.32
PM7_COSMO_Volue_cubic_ang	453.54
PM7_Electron_Affinity_ev	3.83
PM7_Ionization_Energy_ev	11.589
PM7_Energy_Gap_ev	7.759
PM7_Global_Hardness_ev	3.8795
PM7_Global_Softness_ev	0.2577651759247326
PM7_Chemical_Potential_ev	-7.7095
PM7_Electronigativity_ev	7.7095
PM7_Back_Donation_Energy_ev	-0.969875
PM7_Electrophilicity_ev	7.660315794561154
OPENEYE_Name	[(1~{S},3~{R})-1-ethyl-1-methyl-piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenyl-acetate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CCC[N+](C3)(C)CC)O
Canonical_SMILES	CC[N@@+]1(C)CCC[C@H](C1)OC(=O)C(c1ccccc1)(c1ccccc1)O
InChI	1/C22H28NO3/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3/q+1
InChI_3D	1S/C22H28NO3/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3/q+1/t20-,23+/m1/s1
AuxInfo	1/0/N:19,20,21,1,2,3,4,5,6,14,7,8,9,10,15,16,17,11,12,18,13,22,23,24,25,26/E:(4,5)(6,7,8,9)(11,12,13,14)(18,19)/CRV:23+1/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;;s15s17;;;s19;s11s12s13;s16s17s20s21;d13;s22;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;s20;s21;s21;s25;/rC:7.9221,.8552,0;4.8676,-3.4982,0;7.2823,1.6237,0;7.5819,-.0852,0;5.6362,-2.8583,0;3.9273,-3.1579,0;6.2922,1.4501,0;6.5918,-.2588,0;5.4626,-1.8682,0;3.7537,-2.1678,0;5.9419,.508,0;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;1.1275,3.3488,0;4.2182,.2057,0;0,2.0104,0;2.8903,-.9063,0;4.0455,1.1907,0;2.5912,.7997,0;8.4146,.9415,0;4.954,-3.9906,0;7.4544,2.0931,0;7.9035,-.4681,0;6.1056,-3.0305,0;3.5444,-3.4795,0;5.9723,1.8344,0;6.4217,-.729,0;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;2.094,4.4959,0;1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.5099,3.0266,0;.7451,3.6709,0;3.5759,1.3622,0;
Duplicates	DB13844_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13844_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13844_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13844_s0.sdf