CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102157_p7 (2321)

Formula C₁₉H₂₂Cl₂NO

MW 351.29

InChIKey UQTRGKPOVUCKIC-LOSCULOVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.64

logP 6.1073

PSA 25.84

MR 101.407

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.48422

PM7_Total_Energy_ev -3639.63214

PM7_Electronic_Energy_ev -30271.41898

PM7_Dipole_Debye 15.67204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.113

PM7_LUMO_Energy_ev -3.565

PM7_COSMO_Area_square_ang 330.52

PM7_COSMO_Volue_cubic_ang 422.79

PM7_Electron_Affinity_ev 3.565

PM7_Ionization_Energy_ev 12.113

PM7_Energy_Gap_ev 8.548

PM7_Global_Hardness_ev 4.274

PM7_Global_Softness_ev 0.2339728591483388

PM7_Chemical_Potential_ev -7.839

PM7_Electronigativity_ev 7.839

PM7_Back_Donation_Energy_ev -1.0685

PM7_Electrophilicity_ev 7.188806855404773

OPENEYE_Name (2~{S},3~{S})-3-[(1~{R})-1-(3,5-dichlorophenyl)ethoxy]-2-phenyl-piperidin-1-ium

SMILES c1ccc(cc1)C2C(CCC[NH2+]2)OC(c3cc(cc(c3)Cl)Cl)C

Canonical_SMILES Clc1cc(cc(c1)Cl)[C@H](O[C@H]1CCC[NH2+][C@H]1c1ccccc1)C

InChI 1/C19H21Cl2NO/c1-13(15-10-16(20)12-17(21)11-15)23-18-8-5-9-22-19(18)14-6-3-2-4-7-14/h2-4,6-7,10-13,18-19,22H,5,8-9H2,1H3/p+1/fC19H22Cl2NO/h22H/q+1

InChI_3D 1S/C19H21Cl2NO/c1-13(15-10-16(20)12-17(21)11-15)23-18-8-5-9-22-19(18)14-6-3-2-4-7-14/h2-4,6-7,10-13,18-19,22H,5,8-9H2,1H3/p+1/t13-,18+,19+/m1/s1

AuxInfo 1/1/N:18,1,2,3,13,4,5,14,15,6,7,8,19,9,10,11,12,17,16,22,23,20,21/E:(3,4)(6,7)(10,11)(16,17)(20,21)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;s13;s13;s9;s14s16;;s10s18;s15s16;s17s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s20;s20;/rC:2.1675,5.0312,0;2.8095,4.2645,0;1.1815,4.8643,0;2.462,3.3213,0;.834,3.9211,0;5.2043,.3794,0;4.9072,2.0889,0;6.5362,1.4915,0;1.4725,3.1448,0;4.5612,1.1451,0;6.1901,.5478,0;5.8965,2.2668,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.0101,-.1421,0;2.8375,.8429,0;0,2.0104,0;1.8525,.6702,0;6.8299,-.2208,0;6.2408,3.2057,0;2.3404,5.5004,0;3.3022,4.3501,0;.8622,5.2491,0;2.783,2.9379,0;.341,3.8377,0;5.0322,-.0901,0;4.5856,2.4717,0;7.029,1.5757,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.5026,-.0557,0;2.5177,-.2284,0;3.0965,-.6346,0;2.7511,1.3354,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates CHEMBL102157_p7;CHEMBL319212_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102157_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102157_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102157_p7.sdf

Formula	C₁₉H₂₂Cl₂NO
MW	351.29
InChIKey	UQTRGKPOVUCKIC-LOSCULOVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.64
logP	6.1073
PSA	25.84
MR	101.407
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.48422
PM7_Total_Energy_ev	-3639.63214
PM7_Electronic_Energy_ev	-30271.41898
PM7_Dipole_Debye	15.67204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.113
PM7_LUMO_Energy_ev	-3.565
PM7_COSMO_Area_square_ang	330.52
PM7_COSMO_Volue_cubic_ang	422.79
PM7_Electron_Affinity_ev	3.565
PM7_Ionization_Energy_ev	12.113
PM7_Energy_Gap_ev	8.548
PM7_Global_Hardness_ev	4.274
PM7_Global_Softness_ev	0.2339728591483388
PM7_Chemical_Potential_ev	-7.839
PM7_Electronigativity_ev	7.839
PM7_Back_Donation_Energy_ev	-1.0685
PM7_Electrophilicity_ev	7.188806855404773
OPENEYE_Name	(2~{S},3~{S})-3-[(1~{R})-1-(3,5-dichlorophenyl)ethoxy]-2-phenyl-piperidin-1-ium
SMILES	c1ccc(cc1)C2C(CCC[NH2+]2)OC(c3cc(cc(c3)Cl)Cl)C
Canonical_SMILES	Clc1cc(cc(c1)Cl)[C@H](O[C@H]1CCC[NH2+][C@H]1c1ccccc1)C
InChI	1/C19H21Cl2NO/c1-13(15-10-16(20)12-17(21)11-15)23-18-8-5-9-22-19(18)14-6-3-2-4-7-14/h2-4,6-7,10-13,18-19,22H,5,8-9H2,1H3/p+1/fC19H22Cl2NO/h22H/q+1
InChI_3D	1S/C19H21Cl2NO/c1-13(15-10-16(20)12-17(21)11-15)23-18-8-5-9-22-19(18)14-6-3-2-4-7-14/h2-4,6-7,10-13,18-19,22H,5,8-9H2,1H3/p+1/t13-,18+,19+/m1/s1
AuxInfo	1/1/N:18,1,2,3,13,4,5,14,15,6,7,8,19,9,10,11,12,17,16,22,23,20,21/E:(3,4)(6,7)(10,11)(16,17)(20,21)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;s13;s13;s9;s14s16;;s10s18;s15s16;s17s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s20;s20;/rC:2.1675,5.0312,0;2.8095,4.2645,0;1.1815,4.8643,0;2.462,3.3213,0;.834,3.9211,0;5.2043,.3794,0;4.9072,2.0889,0;6.5362,1.4915,0;1.4725,3.1448,0;4.5612,1.1451,0;6.1901,.5478,0;5.8965,2.2668,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.0101,-.1421,0;2.8375,.8429,0;0,2.0104,0;1.8525,.6702,0;6.8299,-.2208,0;6.2408,3.2057,0;2.3404,5.5004,0;3.3022,4.3501,0;.8622,5.2491,0;2.783,2.9379,0;.341,3.8377,0;5.0322,-.0901,0;4.5856,2.4717,0;7.029,1.5757,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.5026,-.0557,0;2.5177,-.2284,0;3.0965,-.6346,0;2.7511,1.3354,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	CHEMBL102157_p7;CHEMBL319212_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102157_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102157_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102157_p7.sdf