CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09002_s0_p0 (8638)

Formula C₂₀H₂₄ClNO

MW 329.87

InChIKey FLNXBVJLPJNOSI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.23

logP 4.8698

PSA 12.47

MR 100.336

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.94113

PM7_Total_Energy_ev -3528.26515

PM7_Electronic_Energy_ev -27522.29215

PM7_Dipole_Debye 1.52093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 372.03

PM7_COSMO_Volue_cubic_ang 415.55

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 8.444

PM7_Global_Hardness_ev 4.222

PM7_Global_Softness_ev 0.23685457129322596

PM7_Chemical_Potential_ev -4.539

PM7_Electronigativity_ev 4.539

PM7_Back_Donation_Energy_ev -1.0555

PM7_Electrophilicity_ev 2.4399006395073424

OPENEYE_Name 1-[2-[(~{S})-(4-chlorophenyl)-phenyl-methoxy]ethyl]piperidine

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)OCCN3CCCCC3

Canonical_SMILES Clc1ccc(cc1)[C@H](c1ccccc1)OCCN1CCCCC1

InChI 1/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2

InChI_3D 1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2/t20-/m0/s1

AuxInfo 1/0/N:1,13,2,3,14,15,4,5,6,7,8,9,16,17,18,19,10,11,12,20,23,21,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:47cCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s13;s13;s14;s15;;s18;s10s11;s16s17s18;s19s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:3.0104,6.0104,0;2.5129,5.1429,0;2.5129,6.8779,0;1.5077,5.1429,0;1.5077,6.8779,0;-1.4975,5.1429,0;-1.4975,6.8779,0;-2.5027,5.1429,0;-2.5027,6.8779,0;1,6.0104,0;-1,6.0104,0;-3.0104,6.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,4.0104,0;0,6.0104,0;0,2.0104,0;0,5.0104,0;-4.0104,6.0104,0;3.5104,6.0104,0;2.7635,4.7103,0;2.7635,7.3105,0;1.259,4.7092,0;1.259,7.3116,0;-1.2469,4.7103,0;-1.2469,7.3105,0;-2.7514,4.7092,0;-2.7514,7.3116,0;.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;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;0,6.5104,0;

Duplicates DB09002_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09002_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09002_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09002_s0_p0.sdf

Formula	C₂₀H₂₄ClNO
MW	329.87
InChIKey	FLNXBVJLPJNOSI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.23
logP	4.8698
PSA	12.47
MR	100.336
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.94113
PM7_Total_Energy_ev	-3528.26515
PM7_Electronic_Energy_ev	-27522.29215
PM7_Dipole_Debye	1.52093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	372.03
PM7_COSMO_Volue_cubic_ang	415.55
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	8.444
PM7_Global_Hardness_ev	4.222
PM7_Global_Softness_ev	0.23685457129322596
PM7_Chemical_Potential_ev	-4.539
PM7_Electronigativity_ev	4.539
PM7_Back_Donation_Energy_ev	-1.0555
PM7_Electrophilicity_ev	2.4399006395073424
OPENEYE_Name	1-[2-[(~{S})-(4-chlorophenyl)-phenyl-methoxy]ethyl]piperidine
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)OCCN3CCCCC3
Canonical_SMILES	Clc1ccc(cc1)[C@H](c1ccccc1)OCCN1CCCCC1
InChI	1/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2
InChI_3D	1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2/t20-/m0/s1
AuxInfo	1/0/N:1,13,2,3,14,15,4,5,6,7,8,9,16,17,18,19,10,11,12,20,23,21,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:47cCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s13;s13;s14;s15;;s18;s10s11;s16s17s18;s19s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:3.0104,6.0104,0;2.5129,5.1429,0;2.5129,6.8779,0;1.5077,5.1429,0;1.5077,6.8779,0;-1.4975,5.1429,0;-1.4975,6.8779,0;-2.5027,5.1429,0;-2.5027,6.8779,0;1,6.0104,0;-1,6.0104,0;-3.0104,6.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,4.0104,0;0,6.0104,0;0,2.0104,0;0,5.0104,0;-4.0104,6.0104,0;3.5104,6.0104,0;2.7635,4.7103,0;2.7635,7.3105,0;1.259,4.7092,0;1.259,7.3116,0;-1.2469,4.7103,0;-1.2469,7.3105,0;-2.7514,4.7092,0;-2.7514,7.3116,0;.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;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;0,6.5104,0;
Duplicates	DB09002_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09002_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09002_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09002_s0_p0.sdf