CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103191_p7 (3300)

Formula C₁₆H₂₁ClNO₂

MW 294.8

InChIKey PYSPNZYJFHNGTR-XMPIMDBSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 4

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 3.21

logP 3.2566

PSA 30.74

MR 86.1517

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.74181

PM7_Total_Energy_ev -3285.5739

PM7_Electronic_Energy_ev -23831.99823

PM7_Dipole_Debye 18.53331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.079

PM7_LUMO_Energy_ev -4.035

PM7_COSMO_Area_square_ang 324.55

PM7_COSMO_Volue_cubic_ang 368.19

PM7_Electron_Affinity_ev 4.035

PM7_Ionization_Energy_ev 12.079

PM7_Energy_Gap_ev 8.044

PM7_Global_Hardness_ev 4.022

PM7_Global_Softness_ev 0.2486325211337643

PM7_Chemical_Potential_ev -8.057

PM7_Electronigativity_ev 8.057

PM7_Back_Donation_Energy_ev -1.0055

PM7_Electrophilicity_ev 8.070021009448036

OPENEYE_Name methyl (~{E})-3-[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-yl]prop-2-enoate

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

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

InChI 1/C16H20ClNO2/c1-18-10-9-15(12-3-6-14(17)7-4-12)13(11-18)5-8-16(19)20-2/h3-8,13,15H,9-11H2,1-2H3/p+1/fC16H21ClNO2/h18H/q+1

InChI_3D 1S/C16H20ClNO2/c1-18-10-9-15(12-3-6-14(17)7-4-12)13(11-18)5-8-16(19)20-2/h3-8,13,15H,9-11H2,1-2H3/p+1/b8-5+/t13-,15+/m0/s1

AuxInfo 1/1/N:15,16,1,2,8,3,4,7,10,11,12,5,14,6,13,9,20,17,18,19/E:(3,4)(6,7)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s7;;s10;;s5s10;s8s12s13;;;s11s12s15;d9;s9s16;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;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;2.4473,-1.3237,0;1.4629,-1.1481,0;3.0916,-.5589,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-1.1275,3.3488,0;4.7203,.0304,0;0,2.0104,0;2.7514,.3815,0;4.0761,-.7344,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;2.6174,-1.7938,0;1.1407,-1.5305,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;4.3379,.3525,0;5.1027,-.2918,0;5.0425,.4128,0;.3221,2.3928,0;

Duplicates CHEMBL103191_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103191_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103191_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103191_p7.sdf

Formula	C₁₆H₂₁ClNO₂
MW	294.8
InChIKey	PYSPNZYJFHNGTR-XMPIMDBSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	4
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	3.21
logP	3.2566
PSA	30.74
MR	86.1517
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.74181
PM7_Total_Energy_ev	-3285.5739
PM7_Electronic_Energy_ev	-23831.99823
PM7_Dipole_Debye	18.53331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.079
PM7_LUMO_Energy_ev	-4.035
PM7_COSMO_Area_square_ang	324.55
PM7_COSMO_Volue_cubic_ang	368.19
PM7_Electron_Affinity_ev	4.035
PM7_Ionization_Energy_ev	12.079
PM7_Energy_Gap_ev	8.044
PM7_Global_Hardness_ev	4.022
PM7_Global_Softness_ev	0.2486325211337643
PM7_Chemical_Potential_ev	-8.057
PM7_Electronigativity_ev	8.057
PM7_Back_Donation_Energy_ev	-1.0055
PM7_Electrophilicity_ev	8.070021009448036
OPENEYE_Name	methyl (~{E})-3-[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-yl]prop-2-enoate
SMILES	c1cc(ccc1C2CC[NH+](CC2C=CC(=O)OC)C)Cl
Canonical_SMILES	COC(=O)/C=C/[C@H]1C[N@@H+](C)CC[C@@H]1c1ccc(cc1)Cl
InChI	1/C16H20ClNO2/c1-18-10-9-15(12-3-6-14(17)7-4-12)13(11-18)5-8-16(19)20-2/h3-8,13,15H,9-11H2,1-2H3/p+1/fC16H21ClNO2/h18H/q+1
InChI_3D	1S/C16H20ClNO2/c1-18-10-9-15(12-3-6-14(17)7-4-12)13(11-18)5-8-16(19)20-2/h3-8,13,15H,9-11H2,1-2H3/p+1/b8-5+/t13-,15+/m0/s1
AuxInfo	1/1/N:15,16,1,2,8,3,4,7,10,11,12,5,14,6,13,9,20,17,18,19/E:(3,4)(6,7)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s7;;s10;;s5s10;s8s12s13;;;s11s12s15;d9;s9s16;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;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;2.4473,-1.3237,0;1.4629,-1.1481,0;3.0916,-.5589,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-1.1275,3.3488,0;4.7203,.0304,0;0,2.0104,0;2.7514,.3815,0;4.0761,-.7344,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;2.6174,-1.7938,0;1.1407,-1.5305,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;4.3379,.3525,0;5.1027,-.2918,0;5.0425,.4128,0;.3221,2.3928,0;
Duplicates	CHEMBL103191_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103191_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103191_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103191_p7.sdf