CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105921_s0_p7 (6178)

Formula C₁₈H₂₅ClNO₄

MW 354.85

InChIKey DBQZRVQSIMTCRY-VXGCBPAONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.0238

PSA 57.04

MR 97.5247

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.76026

PM7_Total_Energy_ev -4176.71232

PM7_Electronic_Energy_ev -32022.80582

PM7_Dipole_Debye 8.90705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.074

PM7_LUMO_Energy_ev -4.071

PM7_COSMO_Area_square_ang 379.75

PM7_COSMO_Volue_cubic_ang 428.09

PM7_Electron_Affinity_ev 4.071

PM7_Ionization_Energy_ev 12.074

PM7_Energy_Gap_ev 8.003

PM7_Global_Hardness_ev 4.0015

PM7_Global_Softness_ev 0.24990628514307134

PM7_Chemical_Potential_ev -8.0725

PM7_Electronigativity_ev 8.0725

PM7_Back_Donation_Energy_ev -1.000375

PM7_Electrophilicity_ev 8.142603554916906

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

SMILES c1cc(ccc1C2CC[NH+](CC2C(=O)OC)CCC(=O)OCC)Cl

Canonical_SMILES CCOC(=O)CC[N@H+]1CC[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/p+1/fC18H25ClNO4/h20H/q+1

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/p+1/t15-,16+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCN+OOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-2.4161,4.8783,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-3.3645,7.3482,0;3.4795,.0762,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.7202,6.5835,0;0,2.0104,0;2.1954,1.6096,0;-3.4006,4.7027,0;2.4945,-.0965,0;-2.0759,5.8187,0;-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;-2.9821,7.6704,0;-3.7469,7.0261,0;-3.6867,7.7306,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.1026,6.2613,0;-2.3378,6.9056,0;.3221,2.3928,0;

Duplicates CHEMBL105921_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105921_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105921_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105921_s0_p7.sdf

Formula	C₁₈H₂₅ClNO₄
MW	354.85
InChIKey	DBQZRVQSIMTCRY-VXGCBPAONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.0238
PSA	57.04
MR	97.5247
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.76026
PM7_Total_Energy_ev	-4176.71232
PM7_Electronic_Energy_ev	-32022.80582
PM7_Dipole_Debye	8.90705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.074
PM7_LUMO_Energy_ev	-4.071
PM7_COSMO_Area_square_ang	379.75
PM7_COSMO_Volue_cubic_ang	428.09
PM7_Electron_Affinity_ev	4.071
PM7_Ionization_Energy_ev	12.074
PM7_Energy_Gap_ev	8.003
PM7_Global_Hardness_ev	4.0015
PM7_Global_Softness_ev	0.24990628514307134
PM7_Chemical_Potential_ev	-8.0725
PM7_Electronigativity_ev	8.0725
PM7_Back_Donation_Energy_ev	-1.000375
PM7_Electrophilicity_ev	8.142603554916906
OPENEYE_Name	methyl (1~{R},3~{R},4~{S})-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxo-propyl)piperidin-1-ium-3-carboxylate
SMILES	c1cc(ccc1C2CC[NH+](CC2C(=O)OC)CCC(=O)OCC)Cl
Canonical_SMILES	CCOC(=O)CC[N@H+]1CC[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/p+1/fC18H25ClNO4/h20H/q+1
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/p+1/t15-,16+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCN+OOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-2.4161,4.8783,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-3.3645,7.3482,0;3.4795,.0762,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.7202,6.5835,0;0,2.0104,0;2.1954,1.6096,0;-3.4006,4.7027,0;2.4945,-.0965,0;-2.0759,5.8187,0;-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;-2.9821,7.6704,0;-3.7469,7.0261,0;-3.6867,7.7306,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.1026,6.2613,0;-2.3378,6.9056,0;.3221,2.3928,0;
Duplicates	CHEMBL105921_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105921_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105921_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105921_s0_p7.sdf