CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01146_p0 (1342)

Formula C₁₉H₂₃NO

MW 281.4

InChIKey OWQUZNMMYNAXSL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 3.8247

PSA 12.47

MR 90.519

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.53429

PM7_Total_Energy_ev -3124.93822

PM7_Electronic_Energy_ev -24367.67079

PM7_Dipole_Debye 2.70004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev 0.107

PM7_COSMO_Area_square_ang 324.28

PM7_COSMO_Volue_cubic_ang 375.29

PM7_Electron_Affinity_ev -0.107

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 8.779

PM7_Global_Hardness_ev 4.3895

PM7_Global_Softness_ev 0.22781637999772184

PM7_Chemical_Potential_ev -4.2825

PM7_Electronigativity_ev 4.2825

PM7_Back_Donation_Energy_ev -1.097375

PM7_Electrophilicity_ev 2.089054134867297

OPENEYE_Name 4-benzhydryloxy-1-methyl-piperidine

SMILES c1ccc(cc1)C(c2ccccc2)OC3CCN(CC3)C

Canonical_SMILES CN1CCC(CC1)OC(c1ccccc1)c1ccccc1

InChI 1/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3

InChI_3D 1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,8,9,10,13,14,15,16,11,12,17,19,20,21/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/rA:44nCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s13s14;;s11s12;s15s16s18;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;/rC:4.18,-4.9913,0;-1.1173,-4.5227,0;3.1955,-5.1669,0;4.5256,-4.0529,0;-1.2929,-3.5382,0;-.179,-4.8683,0;2.5501,-4.3962,0;3.8803,-3.2823,0;-.5222,-2.8928,0;.5917,-4.223,0;2.8892,-3.45,0;.424,-3.2319,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.7656,-2.1083,0;0,2.0104,0;1.1236,-1.3417,0;4.501,-5.3746,0;-1.5007,-4.8437,0;3.0247,-5.6368,0;5.0183,-3.9673,0;-1.7628,-3.3674,0;-.0933,-5.361,0;2.0579,-4.484,0;4.0531,-2.8131,0;-.6101,-2.4006,0;1.0609,-4.3958,0;-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;-.321,-.3833,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.149,-1.7873,0;

Duplicates DB01146_p0;DB15987_m2_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01146_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01146_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01146_p0.sdf

Formula	C₁₉H₂₃NO
MW	281.4
InChIKey	OWQUZNMMYNAXSL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	3.8247
PSA	12.47
MR	90.519
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.53429
PM7_Total_Energy_ev	-3124.93822
PM7_Electronic_Energy_ev	-24367.67079
PM7_Dipole_Debye	2.70004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	0.107
PM7_COSMO_Area_square_ang	324.28
PM7_COSMO_Volue_cubic_ang	375.29
PM7_Electron_Affinity_ev	-0.107
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	8.779
PM7_Global_Hardness_ev	4.3895
PM7_Global_Softness_ev	0.22781637999772184
PM7_Chemical_Potential_ev	-4.2825
PM7_Electronigativity_ev	4.2825
PM7_Back_Donation_Energy_ev	-1.097375
PM7_Electrophilicity_ev	2.089054134867297
OPENEYE_Name	4-benzhydryloxy-1-methyl-piperidine
SMILES	c1ccc(cc1)C(c2ccccc2)OC3CCN(CC3)C
Canonical_SMILES	CN1CCC(CC1)OC(c1ccccc1)c1ccccc1
InChI	1/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3
InChI_3D	1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,8,9,10,13,14,15,16,11,12,17,19,20,21/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/rA:44nCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s13s14;;s11s12;s15s16s18;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;/rC:4.18,-4.9913,0;-1.1173,-4.5227,0;3.1955,-5.1669,0;4.5256,-4.0529,0;-1.2929,-3.5382,0;-.179,-4.8683,0;2.5501,-4.3962,0;3.8803,-3.2823,0;-.5222,-2.8928,0;.5917,-4.223,0;2.8892,-3.45,0;.424,-3.2319,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.7656,-2.1083,0;0,2.0104,0;1.1236,-1.3417,0;4.501,-5.3746,0;-1.5007,-4.8437,0;3.0247,-5.6368,0;5.0183,-3.9673,0;-1.7628,-3.3674,0;-.0933,-5.361,0;2.0579,-4.484,0;4.0531,-2.8131,0;-.6101,-2.4006,0;1.0609,-4.3958,0;-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;-.321,-.3833,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.149,-1.7873,0;
Duplicates	DB01146_p0;DB15987_m2_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01146_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01146_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01146_p0.sdf