CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01505_p0 (1706)

Formula C₁₈H₂₇NO₄

MW 321.42

InChIKey KJTKYGFGPQSRRA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 1.5301

PSA 59

MR 92.3968

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.43378

PM7_Total_Energy_ev -3942.30036

PM7_Electronic_Energy_ev -30487.71689

PM7_Dipole_Debye 1.25262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev 0.09

PM7_COSMO_Area_square_ang 366

PM7_COSMO_Volue_cubic_ang 409.8

PM7_Electron_Affinity_ev -0.09

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 8.835

PM7_Global_Hardness_ev 4.4175

PM7_Global_Softness_ev 0.22637238256932654

PM7_Chemical_Potential_ev -4.3275

PM7_Electronigativity_ev 4.3275

PM7_Back_Donation_Energy_ev -1.104375

PM7_Electrophilicity_ev 2.1196668081494057

OPENEYE_Name ethyl 1-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-piperidine-4-carboxylate

SMILES c1ccc(cc1)C2(CCN(CC2)CCOCCO)C(=O)OCC

Canonical_SMILES OCCOCCN1CCC(CC1)(C(=O)OCC)c1ccccc1

InChI 1/C18H27NO4/c1-2-23-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3

InChI_3D 1S/C18H27NO4/c1-2-23-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3

AuxInfo 1/0/N:13,15,1,2,3,4,5,8,9,10,11,14,17,16,18,6,7,12,19,21,20,23,22/E:(4,5)(6,7)(8,9)(10,11)/rA:50nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s6s7s8s9;;;s13;s14;;s17;s10s11s14;d7;s17;s7s15;s16s18;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;1.1236,-1.3417,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;0,3.0104,0;-1.4227,-3.0477,0;0,4.0104,0;0,7.0104,0;0,6.0104,0;0,2.0104,0;-2.1086,-1.169,0;0,8.0104,0;-.7807,-2.281,0;0,5.0104,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;.5,3.0104,0;-.5,3.0104,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;-.5,4.0104,0;.5,4.0104,0;-.5,7.0104,0;.5,7.0104,0;.5,6.0104,0;-.5,6.0104,0;-.433,8.2604,0;

Duplicates DB01505_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01505_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01505_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01505_p0.sdf

Formula	C₁₈H₂₇NO₄
MW	321.42
InChIKey	KJTKYGFGPQSRRA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	1.5301
PSA	59
MR	92.3968
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.43378
PM7_Total_Energy_ev	-3942.30036
PM7_Electronic_Energy_ev	-30487.71689
PM7_Dipole_Debye	1.25262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	0.09
PM7_COSMO_Area_square_ang	366
PM7_COSMO_Volue_cubic_ang	409.8
PM7_Electron_Affinity_ev	-0.09
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	8.835
PM7_Global_Hardness_ev	4.4175
PM7_Global_Softness_ev	0.22637238256932654
PM7_Chemical_Potential_ev	-4.3275
PM7_Electronigativity_ev	4.3275
PM7_Back_Donation_Energy_ev	-1.104375
PM7_Electrophilicity_ev	2.1196668081494057
OPENEYE_Name	ethyl 1-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-piperidine-4-carboxylate
SMILES	c1ccc(cc1)C2(CCN(CC2)CCOCCO)C(=O)OCC
Canonical_SMILES	OCCOCCN1CCC(CC1)(C(=O)OCC)c1ccccc1
InChI	1/C18H27NO4/c1-2-23-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3
InChI_3D	1S/C18H27NO4/c1-2-23-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3
AuxInfo	1/0/N:13,15,1,2,3,4,5,8,9,10,11,14,17,16,18,6,7,12,19,21,20,23,22/E:(4,5)(6,7)(8,9)(10,11)/rA:50nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s6s7s8s9;;;s13;s14;;s17;s10s11s14;d7;s17;s7s15;s16s18;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;1.1236,-1.3417,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;0,3.0104,0;-1.4227,-3.0477,0;0,4.0104,0;0,7.0104,0;0,6.0104,0;0,2.0104,0;-2.1086,-1.169,0;0,8.0104,0;-.7807,-2.281,0;0,5.0104,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;.5,3.0104,0;-.5,3.0104,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;-.5,4.0104,0;.5,4.0104,0;-.5,7.0104,0;.5,7.0104,0;.5,6.0104,0;-.5,6.0104,0;-.433,8.2604,0;
Duplicates	DB01505_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01505_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01505_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01505_p0.sdf