CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105921_s0_p0 (6177)

Formula C₁₈H₂₄ClNO₄

MW 353.84

InChIKey DBQZRVQSIMTCRY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 2.8096

PSA 55.84

MR 96.562

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.9945

PM7_Total_Energy_ev -4169.69465

PM7_Electronic_Energy_ev -31557.23069

PM7_Dipole_Debye 3.12055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.184

PM7_LUMO_Energy_ev -0.273

PM7_COSMO_Area_square_ang 378.21

PM7_COSMO_Volue_cubic_ang 424.48

PM7_Electron_Affinity_ev 0.273

PM7_Ionization_Energy_ev 9.184

PM7_Energy_Gap_ev 8.911

PM7_Global_Hardness_ev 4.4555

PM7_Global_Softness_ev 0.22444170126809562

PM7_Chemical_Potential_ev -4.7285

PM7_Electronigativity_ev 4.7285

PM7_Back_Donation_Energy_ev -1.113875

PM7_Electrophilicity_ev 2.509113707776905

OPENEYE_Name methyl (1~{R},3~{R},4~{S})-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxo-propyl)piperidine-3-carboxylate

SMILES c1cc(ccc1C2CCN(CC2C(=O)OC)CCC(=O)OCC)Cl

Canonical_SMILES CCOC(=O)CCN1CC[C@@H]([C@H](C1)C(=O)OC)c1ccc(cc1)Cl

InChI 1/C18H24ClNO4/c1-3-24-17(21)9-11-20-10-8-15(16(12-20)18(22)23-2)13-4-6-14(19)7-5-13/h4-7,15-16H,3,8-12H2,1-2H3

InChI_3D 1S/C18H24ClNO4/c1-3-24-17(21)9-11-20-10-8-15(16(12-20)18(22)23-2)13-4-6-14(19)7-5-13/h4-7,15-16H,3,8-12H2,1-2H3/t15-,16+/m1/s1

AuxInfo 1/0/N:14,15,18,1,2,3,4,9,16,10,17,11,5,6,12,13,8,7,24,19,21,20,22,23/E:(4,5)(6,7)/rA:48cCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;;s5s9;s7s11s12;;;s8;s16;s14;s10s11s17;d7;d8;s7s15;s8s18;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;/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;1.8525,.6702,0;0,5.0104,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-.866,7.5104,0;3.4795,.0762,0;0,4.0104,0;0,3.0104,0;-.866,6.5104,0;0,2.0104,0;2.1954,1.6096,0;.866,5.5104,0;2.4945,-.0965,0;-.866,5.5104,0;-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;-1.366,7.5104,0;-.366,7.5104,0;-.866,8.0104,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.366,6.5104,0;-1.366,6.5104,0;

Duplicates CHEMBL105921_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105921_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105921_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105921_s0_p0.sdf

Formula	C₁₈H₂₄ClNO₄
MW	353.84
InChIKey	DBQZRVQSIMTCRY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	2.8096
PSA	55.84
MR	96.562
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.9945
PM7_Total_Energy_ev	-4169.69465
PM7_Electronic_Energy_ev	-31557.23069
PM7_Dipole_Debye	3.12055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.184
PM7_LUMO_Energy_ev	-0.273
PM7_COSMO_Area_square_ang	378.21
PM7_COSMO_Volue_cubic_ang	424.48
PM7_Electron_Affinity_ev	0.273
PM7_Ionization_Energy_ev	9.184
PM7_Energy_Gap_ev	8.911
PM7_Global_Hardness_ev	4.4555
PM7_Global_Softness_ev	0.22444170126809562
PM7_Chemical_Potential_ev	-4.7285
PM7_Electronigativity_ev	4.7285
PM7_Back_Donation_Energy_ev	-1.113875
PM7_Electrophilicity_ev	2.509113707776905
OPENEYE_Name	methyl (1~{R},3~{R},4~{S})-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxo-propyl)piperidine-3-carboxylate
SMILES	c1cc(ccc1C2CCN(CC2C(=O)OC)CCC(=O)OCC)Cl
Canonical_SMILES	CCOC(=O)CCN1CC[C@@H]([C@H](C1)C(=O)OC)c1ccc(cc1)Cl
InChI	1/C18H24ClNO4/c1-3-24-17(21)9-11-20-10-8-15(16(12-20)18(22)23-2)13-4-6-14(19)7-5-13/h4-7,15-16H,3,8-12H2,1-2H3
InChI_3D	1S/C18H24ClNO4/c1-3-24-17(21)9-11-20-10-8-15(16(12-20)18(22)23-2)13-4-6-14(19)7-5-13/h4-7,15-16H,3,8-12H2,1-2H3/t15-,16+/m1/s1
AuxInfo	1/0/N:14,15,18,1,2,3,4,9,16,10,17,11,5,6,12,13,8,7,24,19,21,20,22,23/E:(4,5)(6,7)/rA:48cCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;;s5s9;s7s11s12;;;s8;s16;s14;s10s11s17;d7;d8;s7s15;s8s18;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;/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;1.8525,.6702,0;0,5.0104,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-.866,7.5104,0;3.4795,.0762,0;0,4.0104,0;0,3.0104,0;-.866,6.5104,0;0,2.0104,0;2.1954,1.6096,0;.866,5.5104,0;2.4945,-.0965,0;-.866,5.5104,0;-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;-1.366,7.5104,0;-.366,7.5104,0;-.866,8.0104,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.366,6.5104,0;-1.366,6.5104,0;
Duplicates	CHEMBL105921_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105921_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105921_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105921_s0_p0.sdf