CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101173_s0_p7 (1251)

Formula C₁₇H₂₄ClN₂O

MW 307.84

InChIKey BHYRKTMHKRROFV-XDMSNSBLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.0877

PSA 24.75

MR 95.0447

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.12954

PM7_Total_Energy_ev -3340.50015

PM7_Electronic_Energy_ev -26955.35512

PM7_Dipole_Debye 15.37597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.021

PM7_LUMO_Energy_ev -3.762

PM7_COSMO_Area_square_ang 324.04

PM7_COSMO_Volue_cubic_ang 382.65

PM7_Electron_Affinity_ev 3.762

PM7_Ionization_Energy_ev 12.021

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -7.8915

PM7_Electronigativity_ev 7.8915

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 7.540352615328732

OPENEYE_Name [(1~{R},3~{S},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-yl]-pyrrolidin-1-yl-methanone

SMILES c1cc(ccc1C2CC[NH+](CC2C(=O)N3CCCC3)C)Cl

Canonical_SMILES C[N@@H+]1CC[C@@H]([C@@H](C1)C(=O)N1CCCC1)c1ccc(cc1)Cl

InChI 1/C17H23ClN2O/c1-19-11-8-15(13-4-6-14(18)7-5-13)16(12-19)17(21)20-9-2-3-10-20/h4-7,15-16H,2-3,8-12H2,1H3/p+1/fC17H24ClN2O/h19H/q+1

InChI_3D 1S/C17H23ClN2O/c1-19-11-8-15(13-4-6-14(18)7-5-13)16(12-19)17(21)20-9-2-3-10-20/h4-7,15-16H,2-3,8-12H2,1H3/p+1/t15-,16-/m1/s1

AuxInfo 1/1/N:17,8,9,1,2,3,4,10,11,12,13,14,5,6,15,16,7,21,19,18,20/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s8;s9;s10;;s5s10;s7s14s15;;s7s11s12;s13s14s17;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s19;/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;1.4629,-1.1481,0;3.8769,-2.0897,0;4.0542,-1.104,0;-.8675,.4975,0;2.8859,-2.2228,0;3.1726,-.6286,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-1.1275,3.3488,0;2.4473,-1.3237,0;0,2.0104,0;.8186,-1.9129,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;4.3755,-2.1267,0;3.8917,-2.5895,0;4.2439,-.6414,0;4.5342,-1.2439,0;-1.0376,.0273,0;-1.36,.5838,0;3.0048,-2.7085,0;2.4157,-2.3929,0;2.7911,-.3055,0;3.4544,-.2156,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;

Duplicates CHEMBL101173_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101173_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101173_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101173_s0_p7.sdf

Formula	C₁₇H₂₄ClN₂O
MW	307.84
InChIKey	BHYRKTMHKRROFV-XDMSNSBLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.0877
PSA	24.75
MR	95.0447
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.12954
PM7_Total_Energy_ev	-3340.50015
PM7_Electronic_Energy_ev	-26955.35512
PM7_Dipole_Debye	15.37597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.021
PM7_LUMO_Energy_ev	-3.762
PM7_COSMO_Area_square_ang	324.04
PM7_COSMO_Volue_cubic_ang	382.65
PM7_Electron_Affinity_ev	3.762
PM7_Ionization_Energy_ev	12.021
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-7.8915
PM7_Electronigativity_ev	7.8915
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	7.540352615328732
OPENEYE_Name	[(1~{R},3~{S},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-yl]-pyrrolidin-1-yl-methanone
SMILES	c1cc(ccc1C2CC[NH+](CC2C(=O)N3CCCC3)C)Cl
Canonical_SMILES	C[N@@H+]1CC[C@@H]([C@@H](C1)C(=O)N1CCCC1)c1ccc(cc1)Cl
InChI	1/C17H23ClN2O/c1-19-11-8-15(13-4-6-14(18)7-5-13)16(12-19)17(21)20-9-2-3-10-20/h4-7,15-16H,2-3,8-12H2,1H3/p+1/fC17H24ClN2O/h19H/q+1
InChI_3D	1S/C17H23ClN2O/c1-19-11-8-15(13-4-6-14(18)7-5-13)16(12-19)17(21)20-9-2-3-10-20/h4-7,15-16H,2-3,8-12H2,1H3/p+1/t15-,16-/m1/s1
AuxInfo	1/1/N:17,8,9,1,2,3,4,10,11,12,13,14,5,6,15,16,7,21,19,18,20/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s8;s9;s10;;s5s10;s7s14s15;;s7s11s12;s13s14s17;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s19;/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;1.4629,-1.1481,0;3.8769,-2.0897,0;4.0542,-1.104,0;-.8675,.4975,0;2.8859,-2.2228,0;3.1726,-.6286,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-1.1275,3.3488,0;2.4473,-1.3237,0;0,2.0104,0;.8186,-1.9129,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;4.3755,-2.1267,0;3.8917,-2.5895,0;4.2439,-.6414,0;4.5342,-1.2439,0;-1.0376,.0273,0;-1.36,.5838,0;3.0048,-2.7085,0;2.4157,-2.3929,0;2.7911,-.3055,0;3.4544,-.2156,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;
Duplicates	CHEMBL101173_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101173_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101173_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101173_s0_p7.sdf