CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102482_p0 (2626)

Formula C₁₆H₂₂ClNO

MW 279.81

InChIKey PIJTWDHUCUFKOF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.5158

PSA 12.47

MR 84.989

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.86295

PM7_Total_Energy_ev -3009.70481

PM7_Electronic_Energy_ev -21887.30324

PM7_Dipole_Debye 3.55717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -0.222

PM7_COSMO_Area_square_ang 325.28

PM7_COSMO_Volue_cubic_ang 359.62

PM7_Electron_Affinity_ev 0.222

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -4.4655

PM7_Electronigativity_ev 4.4655

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 2.349556998939555

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

SMILES c1cc(ccc1C2CCN(CC2COCC=C)C)Cl

Canonical_SMILES C=CCOC[C@H]1CN(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

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/t14-,16-/m1/s1

AuxInfo 1/0/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)/rA:41cCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHH/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;/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;0,3.0104,0;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;4.6475,.6526,0;4.4748,1.6376,0;2.5049,1.2922,0;2.6776,.3072,0;

Duplicates CHEMBL102482_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102482_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102482_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102482_p0.sdf

Formula	C₁₆H₂₂ClNO
MW	279.81
InChIKey	PIJTWDHUCUFKOF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.5158
PSA	12.47
MR	84.989
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.86295
PM7_Total_Energy_ev	-3009.70481
PM7_Electronic_Energy_ev	-21887.30324
PM7_Dipole_Debye	3.55717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-0.222
PM7_COSMO_Area_square_ang	325.28
PM7_COSMO_Volue_cubic_ang	359.62
PM7_Electron_Affinity_ev	0.222
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-4.4655
PM7_Electronigativity_ev	4.4655
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	2.349556998939555
OPENEYE_Name	(1~{S},3~{R},4~{S})-3-(allyloxymethyl)-4-(4-chlorophenyl)-1-methyl-piperidine
SMILES	c1cc(ccc1C2CCN(CC2COCC=C)C)Cl
Canonical_SMILES	C=CCOC[C@H]1CN(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
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/t14-,16-/m1/s1
AuxInfo	1/0/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)/rA:41cCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHH/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;/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;0,3.0104,0;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;4.6475,.6526,0;4.4748,1.6376,0;2.5049,1.2922,0;2.6776,.3072,0;
Duplicates	CHEMBL102482_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102482_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102482_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102482_p0.sdf