CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102482_p7 (2627)

Formula C₁₆H₂₃ClNO

MW 280.82

InChIKey PIJTWDHUCUFKOF-NRNJDCDSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.73

PSA 13.67

MR 85.9517

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.72292

PM7_Total_Energy_ev -3017.01248

PM7_Electronic_Energy_ev -22291.37093

PM7_Dipole_Debye 15.27157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.118

PM7_LUMO_Energy_ev -3.767

PM7_COSMO_Area_square_ang 326.98

PM7_COSMO_Volue_cubic_ang 363.87

PM7_Electron_Affinity_ev 3.767

PM7_Ionization_Energy_ev 12.118

PM7_Energy_Gap_ev 8.351

PM7_Global_Hardness_ev 4.1755

PM7_Global_Softness_ev 0.23949227637408693

PM7_Chemical_Potential_ev -7.9425

PM7_Electronigativity_ev 7.9425

PM7_Back_Donation_Energy_ev -1.043875

PM7_Electrophilicity_ev 7.5539823075080825

OPENEYE_Name (1~{S},3~{R},4~{S})-3-(allyloxymethyl)-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium

SMILES c1cc(ccc1C2CC[NH+](CC2COCC=C)C)Cl

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

InChI 1/C16H22ClNO/c1-3-10-19-12-14-11-18(2)9-8-16(14)13-4-6-15(17)7-5-13/h3-7,14,16H,1,8-12H2,2H3/p+1/fC16H23ClNO/h18H/q+1

InChI_3D 1S/C16H22ClNO/c1-3-10-19-12-14-11-18(2)9-8-16(14)13-4-6-15(17)7-5-13/h3-7,14,16H,1,8-12H2,2H3/p+1/t14-,16-/m1/s1

AuxInfo 1/1/N:7,14,8,1,2,3,4,9,10,15,11,16,5,13,6,12,19,17,18/E:(4,5)(6,7)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;;s5s9;s11s12;;s8;s13;s10s11s14;s15s16;s6;s1;s2;s3;s4;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;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;6.1882,.5511,0;5.5461,1.3178,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-1.1275,3.3488,0;4.5612,1.1451,0;2.5912,.7997,0;0,2.0104,0;3.5762,.9724,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;6.0167,.0815,0;6.6807,.6375,0;5.7176,1.7875,0;-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;4.6475,.6526,0;4.4748,1.6376,0;2.5049,1.2922,0;2.6776,.3072,0;.3221,2.3928,0;

Duplicates CHEMBL102482_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102482_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102482_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102482_p7.sdf

Formula	C₁₆H₂₃ClNO
MW	280.82
InChIKey	PIJTWDHUCUFKOF-NRNJDCDSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.73
PSA	13.67
MR	85.9517
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.72292
PM7_Total_Energy_ev	-3017.01248
PM7_Electronic_Energy_ev	-22291.37093
PM7_Dipole_Debye	15.27157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.118
PM7_LUMO_Energy_ev	-3.767
PM7_COSMO_Area_square_ang	326.98
PM7_COSMO_Volue_cubic_ang	363.87
PM7_Electron_Affinity_ev	3.767
PM7_Ionization_Energy_ev	12.118
PM7_Energy_Gap_ev	8.351
PM7_Global_Hardness_ev	4.1755
PM7_Global_Softness_ev	0.23949227637408693
PM7_Chemical_Potential_ev	-7.9425
PM7_Electronigativity_ev	7.9425
PM7_Back_Donation_Energy_ev	-1.043875
PM7_Electrophilicity_ev	7.5539823075080825
OPENEYE_Name	(1~{S},3~{R},4~{S})-3-(allyloxymethyl)-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium
SMILES	c1cc(ccc1C2CC[NH+](CC2COCC=C)C)Cl
Canonical_SMILES	C=CCOC[C@H]1C[N@@H+](C)CC[C@@H]1c1ccc(cc1)Cl
InChI	1/C16H22ClNO/c1-3-10-19-12-14-11-18(2)9-8-16(14)13-4-6-15(17)7-5-13/h3-7,14,16H,1,8-12H2,2H3/p+1/fC16H23ClNO/h18H/q+1
InChI_3D	1S/C16H22ClNO/c1-3-10-19-12-14-11-18(2)9-8-16(14)13-4-6-15(17)7-5-13/h3-7,14,16H,1,8-12H2,2H3/p+1/t14-,16-/m1/s1
AuxInfo	1/1/N:7,14,8,1,2,3,4,9,10,15,11,16,5,13,6,12,19,17,18/E:(4,5)(6,7)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;;s5s9;s11s12;;s8;s13;s10s11s14;s15s16;s6;s1;s2;s3;s4;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;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;6.1882,.5511,0;5.5461,1.3178,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-1.1275,3.3488,0;4.5612,1.1451,0;2.5912,.7997,0;0,2.0104,0;3.5762,.9724,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;6.0167,.0815,0;6.6807,.6375,0;5.7176,1.7875,0;-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;4.6475,.6526,0;4.4748,1.6376,0;2.5049,1.2922,0;2.6776,.3072,0;.3221,2.3928,0;
Duplicates	CHEMBL102482_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102482_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102482_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102482_p7.sdf