CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13351_s0_p0 (11093)

Formula C₂₁H₂₅NO₂

MW 323.43

InChIKey KTHVBAZBLKXIHZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 3.7839

PSA 29.54

MR 100.333

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.6878

PM7_Total_Energy_ev -3693.34855

PM7_Electronic_Energy_ev -30008.12533

PM7_Dipole_Debye 3.17264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -0.013

PM7_COSMO_Area_square_ang 365.94

PM7_COSMO_Volue_cubic_ang 419.88

PM7_Electron_Affinity_ev 0.013

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 8.665

PM7_Global_Hardness_ev 4.3325

PM7_Global_Softness_ev 0.2308136180034622

PM7_Chemical_Potential_ev -4.3455

PM7_Electronigativity_ev 4.3455

PM7_Back_Donation_Energy_ev -1.083125

PM7_Electrophilicity_ev 2.1792695037507213

OPENEYE_Name [(1~{S},3~{R})-1-ethyl-3-piperidyl] 2,2-diphenylacetate

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)OC3CCCN(C3)CC

Canonical_SMILES CCN1CCC[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

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/t19-/m1/s1

AuxInfo 1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;0,4.0104,0;0,3.0104,0;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;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;.5,3.0104,0;-.5,3.0104,0;4.7107,.2921,0;

Duplicates DB13351_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13351_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13351_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13351_s0_p0.sdf

Formula	C₂₁H₂₅NO₂
MW	323.43
InChIKey	KTHVBAZBLKXIHZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	3.7839
PSA	29.54
MR	100.333
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.6878
PM7_Total_Energy_ev	-3693.34855
PM7_Electronic_Energy_ev	-30008.12533
PM7_Dipole_Debye	3.17264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-0.013
PM7_COSMO_Area_square_ang	365.94
PM7_COSMO_Volue_cubic_ang	419.88
PM7_Electron_Affinity_ev	0.013
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	8.665
PM7_Global_Hardness_ev	4.3325
PM7_Global_Softness_ev	0.2308136180034622
PM7_Chemical_Potential_ev	-4.3455
PM7_Electronigativity_ev	4.3455
PM7_Back_Donation_Energy_ev	-1.083125
PM7_Electrophilicity_ev	2.1792695037507213
OPENEYE_Name	[(1~{S},3~{R})-1-ethyl-3-piperidyl] 2,2-diphenylacetate
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)OC3CCCN(C3)CC
Canonical_SMILES	CCN1CCC[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
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/t19-/m1/s1
AuxInfo	1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;0,4.0104,0;0,3.0104,0;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;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;.5,3.0104,0;-.5,3.0104,0;4.7107,.2921,0;
Duplicates	DB13351_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13351_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13351_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13351_s0_p0.sdf