CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108465_s0_p7 (9060)

Formula C₂₀H₂₃ClNO₃

MW 360.86

InChIKey HADDGTXUFMJHIP-HPYICKTPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.9764

PSA 50.97

MR 103.522

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.35921

PM7_Total_Energy_ev -4099.50222

PM7_Electronic_Energy_ev -32820.0102

PM7_Dipole_Debye 10.55134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.105

PM7_LUMO_Energy_ev -3.887

PM7_COSMO_Area_square_ang 365.62

PM7_COSMO_Volue_cubic_ang 429.81

PM7_Electron_Affinity_ev 3.887

PM7_Ionization_Energy_ev 12.105

PM7_Energy_Gap_ev 8.218

PM7_Global_Hardness_ev 4.109

PM7_Global_Softness_ev 0.2433682161109759

PM7_Chemical_Potential_ev -7.996

PM7_Electronigativity_ev 7.996

PM7_Back_Donation_Energy_ev -1.02725

PM7_Electrophilicity_ev 7.779997079581407

OPENEYE_Name methyl (1~{R},3~{S},4~{S})-4-(4-chlorophenyl)-1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-3-carboxylate

SMILES c1cc(ccc1C2CC[NH+](CC2C(=O)OC)Cc3ccc(cc3)O)Cl

Canonical_SMILES COC(=O)[C@@H]1C[N@@H+](CC[C@@H]1c1ccc(cc1)Cl)Cc1ccc(cc1)O

InChI 1/C20H22ClNO3/c1-25-20(24)19-13-22(12-14-2-8-17(23)9-3-14)11-10-18(19)15-4-6-16(21)7-5-15/h2-9,18-19,23H,10-13H2,1H3/p+1/fC20H23ClNO3/h22H/q+1

InChI_3D 1S/C20H22ClNO3/c1-25-20(24)19-13-22(12-14-2-8-17(23)9-3-14)11-10-18(19)15-4-6-16(21)7-5-15/h2-9,18-19,23H,10-13H2,1H3/p+1/t18-,19-/m1/s1

AuxInfo 1/1/N:19,3,4,1,2,7,8,5,6,14,15,20,16,10,9,12,11,17,18,13,25,21,23,22,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s14;;s9s14;s13s16s17;;s10;s15s16s20;d13;s11;s13s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s23;s21;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-1.7718,4.1135,0;-3.0671,5.6511,0;-2.4144,-2.883,0;1.8525,.6702,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;3.4795,.0762,0;-1.1275,3.3488,0;0,2.0104,0;2.1954,1.6096,0;-3.7114,6.4158,0;2.4945,-.0965,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;-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;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-.7451,3.6709,0;-1.5099,3.0266,0;-4.2036,6.328,0;.3221,2.3928,0;

Duplicates CHEMBL108465_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108465_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108465_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108465_s0_p7.sdf

Formula	C₂₀H₂₃ClNO₃
MW	360.86
InChIKey	HADDGTXUFMJHIP-HPYICKTPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.9764
PSA	50.97
MR	103.522
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.35921
PM7_Total_Energy_ev	-4099.50222
PM7_Electronic_Energy_ev	-32820.0102
PM7_Dipole_Debye	10.55134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.105
PM7_LUMO_Energy_ev	-3.887
PM7_COSMO_Area_square_ang	365.62
PM7_COSMO_Volue_cubic_ang	429.81
PM7_Electron_Affinity_ev	3.887
PM7_Ionization_Energy_ev	12.105
PM7_Energy_Gap_ev	8.218
PM7_Global_Hardness_ev	4.109
PM7_Global_Softness_ev	0.2433682161109759
PM7_Chemical_Potential_ev	-7.996
PM7_Electronigativity_ev	7.996
PM7_Back_Donation_Energy_ev	-1.02725
PM7_Electrophilicity_ev	7.779997079581407
OPENEYE_Name	methyl (1~{R},3~{S},4~{S})-4-(4-chlorophenyl)-1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-3-carboxylate
SMILES	c1cc(ccc1C2CC[NH+](CC2C(=O)OC)Cc3ccc(cc3)O)Cl
Canonical_SMILES	COC(=O)[C@@H]1C[N@@H+](CC[C@@H]1c1ccc(cc1)Cl)Cc1ccc(cc1)O
InChI	1/C20H22ClNO3/c1-25-20(24)19-13-22(12-14-2-8-17(23)9-3-14)11-10-18(19)15-4-6-16(21)7-5-15/h2-9,18-19,23H,10-13H2,1H3/p+1/fC20H23ClNO3/h22H/q+1
InChI_3D	1S/C20H22ClNO3/c1-25-20(24)19-13-22(12-14-2-8-17(23)9-3-14)11-10-18(19)15-4-6-16(21)7-5-15/h2-9,18-19,23H,10-13H2,1H3/p+1/t18-,19-/m1/s1
AuxInfo	1/1/N:19,3,4,1,2,7,8,5,6,14,15,20,16,10,9,12,11,17,18,13,25,21,23,22,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s14;;s9s14;s13s16s17;;s10;s15s16s20;d13;s11;s13s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s23;s21;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-1.7718,4.1135,0;-3.0671,5.6511,0;-2.4144,-2.883,0;1.8525,.6702,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;3.4795,.0762,0;-1.1275,3.3488,0;0,2.0104,0;2.1954,1.6096,0;-3.7114,6.4158,0;2.4945,-.0965,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;-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;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-.7451,3.6709,0;-1.5099,3.0266,0;-4.2036,6.328,0;.3221,2.3928,0;
Duplicates	CHEMBL108465_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108465_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108465_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108465_s0_p7.sdf