CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107882_p7 (8440)

Formula C₂₀H₂₅ClNO₅

MW 394.87

InChIKey ZMMVTJLVPSVEKS-AGQSNFBNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.2624

PSA 66.27

MR 105.674

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.39642

PM7_Total_Energy_ev -4716.7861

PM7_Electronic_Energy_ev -42013.77742

PM7_Dipole_Debye 9.04073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.288

PM7_LUMO_Energy_ev -4.279

PM7_COSMO_Area_square_ang 369.95

PM7_COSMO_Volue_cubic_ang 466.59

PM7_Electron_Affinity_ev 4.279

PM7_Ionization_Energy_ev 12.288

PM7_Energy_Gap_ev 8.009

PM7_Global_Hardness_ev 4.0045

PM7_Global_Softness_ev 0.24971906605069297

PM7_Chemical_Potential_ev -8.2835

PM7_Electronigativity_ev 8.2835

PM7_Back_Donation_Energy_ev -1.001125

PM7_Electrophilicity_ev 8.567408197028342

OPENEYE_Name dimethyl (2~{R},4~{S},7~{S},8~{R},8~{a}~{R})-7-(3-chlorophenyl)-2,5,8~{a}-trimethyl-3,4,7,8-tetrahydro-2~{H}-oxazolo[3,2-a]pyridin-4-ium-6,8-dicarboxylate

SMILES c1cc(cc(c1)Cl)C2C(=C([NH+]3CC(OC3(C2C(=O)OC)C)C)C)C(=O)OC

Canonical_SMILES COC(=O)C1=C(C)[NH+]2[C@]([C@@H]([C@H]1c1cccc(c1)Cl)C(=O)OC)(C)O[C@@H](C2)C

InChI 1/C20H24ClNO5/c1-11-10-22-12(2)15(18(23)25-4)16(13-7-6-8-14(21)9-13)17(19(24)26-5)20(22,3)27-11/h6-9,11,16-17H,10H2,1-5H3/p+1/fC20H25ClNO5/h22H/q+1

InChI_3D 1S/C20H24ClNO5/c1-11-10-22-12(2)15(18(23)25-4)16(13-7-6-8-14(21)9-13)17(19(24)26-5)20(22,3)27-11/h6-9,11,16-17H,10H2,1-5H3/p+1/t11-,16+,17+,20-/m1/s1

AuxInfo 1/1/N:17,16,18,19,20,1,2,3,4,11,14,8,5,6,7,12,13,9,10,15,27,21,22,23,25,26,24/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCN+OOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;;s5s7;s10s12;s11;s13;s8;s14;s15;;;s8s11s15;d9;d10;s14s15;s9s19;s10s20;s6;s1;s2;s3;s4;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:-3.0481,-.4213,0;-2.0644,-.2414,0;-3.6968,.3466,0;-2.3716,1.4663,0;-1.7228,.6985,0;-3.3619,1.2943,0;;.868,-.4978,0;-.8653,-.5013,0;.2237,2.2786,0;2.6938,-.3125,0;0,1.0058,0;.868,1.5138,0;3.2858,.5023,0;1.736,1.0058,0;.8675,-1.4978,0;4.5862,1.6734,0;1.9242,2.7457,0;-1.7292,-2.0025,0;-.0804,3.9837,0;1.736,-.0012,0;-1.732,-.0025,0;-.7608,2.103,0;2.6938,1.3169,0;-.8639,-1.5013,0;.5639,3.2189,0;-4.0073,2.0581,0;-3.2168,-.8919,0;-1.7417,-.6233,0;-4.1887,.2566,0;-2.2008,1.9363,0;3.1268,-.5625,0;2.4904,-.7693,0;-.1729,1.475,0;1.1901,1.8962,0;3.6574,.1677,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;4.9208,1.3018,0;4.2516,2.0449,0;4.9578,2.008,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2531,0;-.4628,3.6616,0;.302,4.3059,0;-.4026,4.3661,0;1.3035,.2497,0;

Duplicates CHEMBL107882_p7;CHEMBL108650_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107882_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107882_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107882_p7.sdf

Formula	C₂₀H₂₅ClNO₅
MW	394.87
InChIKey	ZMMVTJLVPSVEKS-AGQSNFBNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.2624
PSA	66.27
MR	105.674
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.39642
PM7_Total_Energy_ev	-4716.7861
PM7_Electronic_Energy_ev	-42013.77742
PM7_Dipole_Debye	9.04073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.288
PM7_LUMO_Energy_ev	-4.279
PM7_COSMO_Area_square_ang	369.95
PM7_COSMO_Volue_cubic_ang	466.59
PM7_Electron_Affinity_ev	4.279
PM7_Ionization_Energy_ev	12.288
PM7_Energy_Gap_ev	8.009
PM7_Global_Hardness_ev	4.0045
PM7_Global_Softness_ev	0.24971906605069297
PM7_Chemical_Potential_ev	-8.2835
PM7_Electronigativity_ev	8.2835
PM7_Back_Donation_Energy_ev	-1.001125
PM7_Electrophilicity_ev	8.567408197028342
OPENEYE_Name	dimethyl (2~{R},4~{S},7~{S},8~{R},8~{a}~{R})-7-(3-chlorophenyl)-2,5,8~{a}-trimethyl-3,4,7,8-tetrahydro-2~{H}-oxazolo[3,2-a]pyridin-4-ium-6,8-dicarboxylate
SMILES	c1cc(cc(c1)Cl)C2C(=C([NH+]3CC(OC3(C2C(=O)OC)C)C)C)C(=O)OC
Canonical_SMILES	COC(=O)C1=C(C)[NH+]2[C@]([C@@H]([C@H]1c1cccc(c1)Cl)C(=O)OC)(C)O[C@@H](C2)C
InChI	1/C20H24ClNO5/c1-11-10-22-12(2)15(18(23)25-4)16(13-7-6-8-14(21)9-13)17(19(24)26-5)20(22,3)27-11/h6-9,11,16-17H,10H2,1-5H3/p+1/fC20H25ClNO5/h22H/q+1
InChI_3D	1S/C20H24ClNO5/c1-11-10-22-12(2)15(18(23)25-4)16(13-7-6-8-14(21)9-13)17(19(24)26-5)20(22,3)27-11/h6-9,11,16-17H,10H2,1-5H3/p+1/t11-,16+,17+,20-/m1/s1
AuxInfo	1/1/N:17,16,18,19,20,1,2,3,4,11,14,8,5,6,7,12,13,9,10,15,27,21,22,23,25,26,24/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCN+OOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;;s5s7;s10s12;s11;s13;s8;s14;s15;;;s8s11s15;d9;d10;s14s15;s9s19;s10s20;s6;s1;s2;s3;s4;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:-3.0481,-.4213,0;-2.0644,-.2414,0;-3.6968,.3466,0;-2.3716,1.4663,0;-1.7228,.6985,0;-3.3619,1.2943,0;;.868,-.4978,0;-.8653,-.5013,0;.2237,2.2786,0;2.6938,-.3125,0;0,1.0058,0;.868,1.5138,0;3.2858,.5023,0;1.736,1.0058,0;.8675,-1.4978,0;4.5862,1.6734,0;1.9242,2.7457,0;-1.7292,-2.0025,0;-.0804,3.9837,0;1.736,-.0012,0;-1.732,-.0025,0;-.7608,2.103,0;2.6938,1.3169,0;-.8639,-1.5013,0;.5639,3.2189,0;-4.0073,2.0581,0;-3.2168,-.8919,0;-1.7417,-.6233,0;-4.1887,.2566,0;-2.2008,1.9363,0;3.1268,-.5625,0;2.4904,-.7693,0;-.1729,1.475,0;1.1901,1.8962,0;3.6574,.1677,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;4.9208,1.3018,0;4.2516,2.0449,0;4.9578,2.008,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2531,0;-.4628,3.6616,0;.302,4.3059,0;-.4026,4.3661,0;1.3035,.2497,0;
Duplicates	CHEMBL107882_p7;CHEMBL108650_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107882_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107882_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107882_p7.sdf