CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11642_p0 (9343)

Formula C₁₇H₂₆ClNO

MW 295.85

InChIKey NNACHAUCXXVJSP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 7

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 4.48

logP 4.1031

PSA 12.47

MR 90.27

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.42337

PM7_Total_Energy_ev -3187.56428

PM7_Electronic_Energy_ev -22193.71314

PM7_Dipole_Debye 4.66932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -0.187

PM7_COSMO_Area_square_ang 360.21

PM7_COSMO_Volue_cubic_ang 383.13

PM7_Electron_Affinity_ev 0.187

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 8.453

PM7_Global_Hardness_ev 4.2265

PM7_Global_Softness_ev 0.2366023896841358

PM7_Chemical_Potential_ev -4.4135

PM7_Electronigativity_ev 4.4135

PM7_Back_Donation_Energy_ev -1.056625

PM7_Electrophilicity_ev 2.3043868744824323

OPENEYE_Name 1-[3-[3-(4-chlorophenyl)propoxy]propyl]piperidine

SMILES c1cc(ccc1CCCOCCCN2CCCCC2)Cl

Canonical_SMILES Clc1ccc(cc1)CCCOCCCN1CCCCC1

InChI 1/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2

InChI_3D 1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2

AuxInfo 1/0/N:7,8,9,13,14,12,1,2,3,4,10,11,15,16,17,5,6,20,18,19/E:(2,3)(7,8)(9,10)(11,12)/rA:46nCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s5;s12;;s14;s13;s14;s10s11s15;s16s17;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-.8675,10.5079,0;.8675,10.5079,0;-.8675,11.5131,0;.8675,11.5131,0;0,10.0104,0;0,12.0208,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,9.0104,0;0,8.0104,0;0,4.0104,0;0,3.0104,0;0,7.0104,0;0,5.0104,0;0,2.0104,0;0,6.0104,0;0,13.0208,0;-1.3002,10.2573,0;1.3001,10.2573,0;-1.3013,11.7618,0;1.3012,11.7618,0;.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;.5,9.0104,0;-.5,9.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,5.0104,0;.5,5.0104,0;

Duplicates DB11642_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11642_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11642_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11642_p0.sdf

Formula	C₁₇H₂₆ClNO
MW	295.85
InChIKey	NNACHAUCXXVJSP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	7
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	4.48
logP	4.1031
PSA	12.47
MR	90.27
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.42337
PM7_Total_Energy_ev	-3187.56428
PM7_Electronic_Energy_ev	-22193.71314
PM7_Dipole_Debye	4.66932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-0.187
PM7_COSMO_Area_square_ang	360.21
PM7_COSMO_Volue_cubic_ang	383.13
PM7_Electron_Affinity_ev	0.187
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	8.453
PM7_Global_Hardness_ev	4.2265
PM7_Global_Softness_ev	0.2366023896841358
PM7_Chemical_Potential_ev	-4.4135
PM7_Electronigativity_ev	4.4135
PM7_Back_Donation_Energy_ev	-1.056625
PM7_Electrophilicity_ev	2.3043868744824323
OPENEYE_Name	1-[3-[3-(4-chlorophenyl)propoxy]propyl]piperidine
SMILES	c1cc(ccc1CCCOCCCN2CCCCC2)Cl
Canonical_SMILES	Clc1ccc(cc1)CCCOCCCN1CCCCC1
InChI	1/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2
InChI_3D	1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2
AuxInfo	1/0/N:7,8,9,13,14,12,1,2,3,4,10,11,15,16,17,5,6,20,18,19/E:(2,3)(7,8)(9,10)(11,12)/rA:46nCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s5;s12;;s14;s13;s14;s10s11s15;s16s17;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-.8675,10.5079,0;.8675,10.5079,0;-.8675,11.5131,0;.8675,11.5131,0;0,10.0104,0;0,12.0208,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,9.0104,0;0,8.0104,0;0,4.0104,0;0,3.0104,0;0,7.0104,0;0,5.0104,0;0,2.0104,0;0,6.0104,0;0,13.0208,0;-1.3002,10.2573,0;1.3001,10.2573,0;-1.3013,11.7618,0;1.3012,11.7618,0;.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;.5,9.0104,0;-.5,9.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,5.0104,0;.5,5.0104,0;
Duplicates	DB11642_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11642_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11642_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11642_p0.sdf