CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103290_p7 (3392)

Formula C₁₆H₂₃ClNO₂

MW 296.82

InChIKey SIYIRYGVXKJWOM-MCRXYILVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

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 3.29

logP 3.4806

PSA 30.74

MR 86.6257

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.42431

PM7_Total_Energy_ev -3313.43042

PM7_Electronic_Energy_ev -24402.09128

PM7_Dipole_Debye 17.95285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.079

PM7_LUMO_Energy_ev -3.945

PM7_COSMO_Area_square_ang 331.54

PM7_COSMO_Volue_cubic_ang 371.79

PM7_Electron_Affinity_ev 3.945

PM7_Ionization_Energy_ev 12.079

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -8.012

PM7_Electronigativity_ev 8.012

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 7.891829850012294

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

SMILES c1cc(ccc1C2CC[NH+](CC2CCC(=O)OC)C)Cl

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

InChI 1/C16H22ClNO2/c1-18-10-9-15(12-3-6-14(17)7-4-12)13(11-18)5-8-16(19)20-2/h3-4,6-7,13,15H,5,8-11H2,1-2H3/p+1/fC16H23ClNO2/h18H/q+1

InChI_3D 1S/C16H22ClNO2/c1-18-10-9-15(12-3-6-14(17)7-4-12)13(11-18)5-8-16(19)20-2/h3-4,6-7,13,15H,5,8-11H2,1-2H3/p+1/t13-,15+/m0/s1

AuxInfo 1/1/N:13,14,1,2,16,3,4,15,8,9,10,5,12,6,11,7,20,17,18,19/E:(3,4)(6,7)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s8;s10s11;;;s7;s12s15;s9s10s13;d7;s7s14;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/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;4.5612,1.1451,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-1.1275,3.3488,0;4.8603,-.5609,0;3.5762,.9724,0;2.5912,.7997,0;0,2.0104,0;4.9041,2.0845,0;5.2032,.3784,0;-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;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;5.33,-.7324,0;4.3906,-.3895,0;4.6888,-1.0306,0;3.6625,.4799,0;3.4898,1.4649,0;2.5049,1.2922,0;2.6776,.3072,0;.3221,2.3928,0;

Duplicates CHEMBL103290_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103290_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103290_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103290_p7.sdf

Formula	C₁₆H₂₃ClNO₂
MW	296.82
InChIKey	SIYIRYGVXKJWOM-MCRXYILVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
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	3.29
logP	3.4806
PSA	30.74
MR	86.6257
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.42431
PM7_Total_Energy_ev	-3313.43042
PM7_Electronic_Energy_ev	-24402.09128
PM7_Dipole_Debye	17.95285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.079
PM7_LUMO_Energy_ev	-3.945
PM7_COSMO_Area_square_ang	331.54
PM7_COSMO_Volue_cubic_ang	371.79
PM7_Electron_Affinity_ev	3.945
PM7_Ionization_Energy_ev	12.079
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-8.012
PM7_Electronigativity_ev	8.012
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	7.891829850012294
OPENEYE_Name	methyl 3-[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-yl]propanoate
SMILES	c1cc(ccc1C2CC[NH+](CC2CCC(=O)OC)C)Cl
Canonical_SMILES	COC(=O)CC[C@H]1C[N@@H+](C)CC[C@@H]1c1ccc(cc1)Cl
InChI	1/C16H22ClNO2/c1-18-10-9-15(12-3-6-14(17)7-4-12)13(11-18)5-8-16(19)20-2/h3-4,6-7,13,15H,5,8-11H2,1-2H3/p+1/fC16H23ClNO2/h18H/q+1
InChI_3D	1S/C16H22ClNO2/c1-18-10-9-15(12-3-6-14(17)7-4-12)13(11-18)5-8-16(19)20-2/h3-4,6-7,13,15H,5,8-11H2,1-2H3/p+1/t13-,15+/m0/s1
AuxInfo	1/1/N:13,14,1,2,16,3,4,15,8,9,10,5,12,6,11,7,20,17,18,19/E:(3,4)(6,7)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s8;s10s11;;;s7;s12s15;s9s10s13;d7;s7s14;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/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;4.5612,1.1451,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-1.1275,3.3488,0;4.8603,-.5609,0;3.5762,.9724,0;2.5912,.7997,0;0,2.0104,0;4.9041,2.0845,0;5.2032,.3784,0;-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;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;5.33,-.7324,0;4.3906,-.3895,0;4.6888,-1.0306,0;3.6625,.4799,0;3.4898,1.4649,0;2.5049,1.2922,0;2.6776,.3072,0;.3221,2.3928,0;
Duplicates	CHEMBL103290_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103290_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103290_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103290_p7.sdf