CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103829_p0 (3938)

Formula C₁₅H₂₂ClN

MW 251.8

InChIKey MWGRXFWGMDSMNI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 4.1133

PSA 3.24

MR 79.571

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.04992

PM7_Total_Energy_ev -2592.90149

PM7_Electronic_Energy_ev -18812.43652

PM7_Dipole_Debye 3.6003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -0.129

PM7_COSMO_Area_square_ang 294.5

PM7_COSMO_Volue_cubic_ang 329.42

PM7_Electron_Affinity_ev 0.129

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 8.634

PM7_Global_Hardness_ev 4.317

PM7_Global_Softness_ev 0.23164234422052352

PM7_Chemical_Potential_ev -4.446

PM7_Electronigativity_ev 4.446

PM7_Back_Donation_Energy_ev -1.07925

PM7_Electrophilicity_ev 2.289427380125087

OPENEYE_Name (1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-3-propyl-piperidine

SMILES c1cc(ccc1C2CCN(CC2CCC)C)Cl

Canonical_SMILES CCC[C@H]1CN(C)CC[C@@H]1c1ccc(cc1)Cl

InChI 1/C15H22ClN/c1-3-4-13-11-17(2)10-9-15(13)12-5-7-14(16)8-6-12/h5-8,13,15H,3-4,9-11H2,1-2H3

InChI_3D 1S/C15H22ClN/c1-3-4-13-11-17(2)10-9-15(13)12-5-7-14(16)8-6-12/h5-8,13,15H,3-4,9-11H2,1-2H3/t13-,15+/m0/s1

AuxInfo 1/0/N:12,13,15,14,1,2,3,4,7,8,9,5,11,6,10,17,16/E:(5,6)(7,8)/rA:39cCCCCCCCCCCCCCCCNClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5s7;s9s10;;;s11;s12s14;s8s9s13;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-2.4144,-2.883,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;2.1433,-3.0288,0;0,3.0104,0;1.4629,-1.1481,0;1.8031,-2.0885,0;0,2.0104,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.36,.5838,0;2.6134,-2.8587,0;1.6731,-3.1989,0;2.3134,-3.499,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.9927,-1.3182,0;1.933,-.978,0;1.3329,-2.2586,0;2.2732,-1.9184,0;

Duplicates CHEMBL103829_p0;CHEMBL109097_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103829_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103829_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103829_p0.sdf

Formula	C₁₅H₂₂ClN
MW	251.8
InChIKey	MWGRXFWGMDSMNI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	4.1133
PSA	3.24
MR	79.571
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.04992
PM7_Total_Energy_ev	-2592.90149
PM7_Electronic_Energy_ev	-18812.43652
PM7_Dipole_Debye	3.6003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-0.129
PM7_COSMO_Area_square_ang	294.5
PM7_COSMO_Volue_cubic_ang	329.42
PM7_Electron_Affinity_ev	0.129
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	8.634
PM7_Global_Hardness_ev	4.317
PM7_Global_Softness_ev	0.23164234422052352
PM7_Chemical_Potential_ev	-4.446
PM7_Electronigativity_ev	4.446
PM7_Back_Donation_Energy_ev	-1.07925
PM7_Electrophilicity_ev	2.289427380125087
OPENEYE_Name	(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-3-propyl-piperidine
SMILES	c1cc(ccc1C2CCN(CC2CCC)C)Cl
Canonical_SMILES	CCC[C@H]1CN(C)CC[C@@H]1c1ccc(cc1)Cl
InChI	1/C15H22ClN/c1-3-4-13-11-17(2)10-9-15(13)12-5-7-14(16)8-6-12/h5-8,13,15H,3-4,9-11H2,1-2H3
InChI_3D	1S/C15H22ClN/c1-3-4-13-11-17(2)10-9-15(13)12-5-7-14(16)8-6-12/h5-8,13,15H,3-4,9-11H2,1-2H3/t13-,15+/m0/s1
AuxInfo	1/0/N:12,13,15,14,1,2,3,4,7,8,9,5,11,6,10,17,16/E:(5,6)(7,8)/rA:39cCCCCCCCCCCCCCCCNClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5s7;s9s10;;;s11;s12s14;s8s9s13;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-2.4144,-2.883,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;2.1433,-3.0288,0;0,3.0104,0;1.4629,-1.1481,0;1.8031,-2.0885,0;0,2.0104,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.36,.5838,0;2.6134,-2.8587,0;1.6731,-3.1989,0;2.3134,-3.499,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.9927,-1.3182,0;1.933,-.978,0;1.3329,-2.2586,0;2.2732,-1.9184,0;
Duplicates	CHEMBL103829_p0;CHEMBL109097_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103829_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103829_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103829_p0.sdf