CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193974_p0 (2536533)

Formula C₁₆H₂₅NO

MW 247.38

InChIKey QWADWHWPZVDIPD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 6

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 3.77

logP 3.4072

PSA 12.47

MR 80.453

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.73013

PM7_Total_Energy_ev -2783.99235

PM7_Electronic_Energy_ev -19145.7422

PM7_Dipole_Debye 1.31775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev 0.249

PM7_COSMO_Area_square_ang 321.24

PM7_COSMO_Volue_cubic_ang 338.45

PM7_Electron_Affinity_ev -0.249

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 8.867

PM7_Global_Hardness_ev 4.4335

PM7_Global_Softness_ev 0.22555543024698319

PM7_Chemical_Potential_ev -4.1845

PM7_Electronigativity_ev 4.1845

PM7_Back_Donation_Energy_ev -1.108375

PM7_Electrophilicity_ev 1.9747423311153716

OPENEYE_Name 1-(4-benzyloxybutyl)piperidine

SMILES c1ccc(cc1)COCCCCN2CCCCC2

Canonical_SMILES C(OCc1ccccc1)CCCN1CCCCC1

InChI 1/C16H25NO/c1-3-9-16(10-4-1)15-18-14-8-7-13-17-11-5-2-6-12-17/h1,3-4,9-10H,2,5-8,11-15H2

InChI_3D 1S/C16H25NO/c1-3-9-16(10-4-1)15-18-14-8-7-13-17-11-5-2-6-12-17/h1,3-4,9-10H,2,5-8,11-15H2

AuxInfo 1/0/N:1,7,2,3,8,9,13,14,4,5,10,11,15,16,12,6,17,18/E:(3,4)(5,6)(9,10)(11,12)/rA:43nCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s6;;s13;s13;s14;s10s11s15;s12s16;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:0,11.0208,0;.8675,10.5233,0;-.8675,10.5233,0;.8675,9.5181,0;-.8675,9.5181,0;0,9.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,8.0104,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;0,2.0104,0;0,7.0104,0;0,11.5208,0;1.3001,10.7739,0;-1.3002,10.7739,0;1.3012,9.2694,0;-1.3013,9.2694,0;.321,-.3833,0;-.321,-.3833,0;-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;.5,8.0104,0;-.5,8.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,6.0104,0;.5,6.0104,0;

Duplicates CHEMBL5193974_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193974_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193974_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193974_p0.sdf

Formula	C₁₆H₂₅NO
MW	247.38
InChIKey	QWADWHWPZVDIPD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	6
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	3.77
logP	3.4072
PSA	12.47
MR	80.453
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.73013
PM7_Total_Energy_ev	-2783.99235
PM7_Electronic_Energy_ev	-19145.7422
PM7_Dipole_Debye	1.31775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	0.249
PM7_COSMO_Area_square_ang	321.24
PM7_COSMO_Volue_cubic_ang	338.45
PM7_Electron_Affinity_ev	-0.249
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	8.867
PM7_Global_Hardness_ev	4.4335
PM7_Global_Softness_ev	0.22555543024698319
PM7_Chemical_Potential_ev	-4.1845
PM7_Electronigativity_ev	4.1845
PM7_Back_Donation_Energy_ev	-1.108375
PM7_Electrophilicity_ev	1.9747423311153716
OPENEYE_Name	1-(4-benzyloxybutyl)piperidine
SMILES	c1ccc(cc1)COCCCCN2CCCCC2
Canonical_SMILES	C(OCc1ccccc1)CCCN1CCCCC1
InChI	1/C16H25NO/c1-3-9-16(10-4-1)15-18-14-8-7-13-17-11-5-2-6-12-17/h1,3-4,9-10H,2,5-8,11-15H2
InChI_3D	1S/C16H25NO/c1-3-9-16(10-4-1)15-18-14-8-7-13-17-11-5-2-6-12-17/h1,3-4,9-10H,2,5-8,11-15H2
AuxInfo	1/0/N:1,7,2,3,8,9,13,14,4,5,10,11,15,16,12,6,17,18/E:(3,4)(5,6)(9,10)(11,12)/rA:43nCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s6;;s13;s13;s14;s10s11s15;s12s16;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:0,11.0208,0;.8675,10.5233,0;-.8675,10.5233,0;.8675,9.5181,0;-.8675,9.5181,0;0,9.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,8.0104,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;0,2.0104,0;0,7.0104,0;0,11.5208,0;1.3001,10.7739,0;-1.3002,10.7739,0;1.3012,9.2694,0;-1.3013,9.2694,0;.321,-.3833,0;-.321,-.3833,0;-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;.5,8.0104,0;-.5,8.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,6.0104,0;.5,6.0104,0;
Duplicates	CHEMBL5193974_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193974_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193974_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193974_p0.sdf