CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192922_m1_s0_p0 (2535369)

Formula C₂₅H₂₈ClN₂O₄

MW 455.96

InChIKey AASXALVCWDEBFH-BLQCBGPANA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.23

logP 4.663

PSA 71.36

MR 132.884

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.66284

PM7_Total_Energy_ev -5269.26014

PM7_Electronic_Energy_ev -43356.8263

PM7_Dipole_Debye 36.96692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.546

PM7_LUMO_Energy_ev 0.748

PM7_COSMO_Area_square_ang 474.12

PM7_COSMO_Volue_cubic_ang 548.28

PM7_Electron_Affinity_ev -0.748

PM7_Ionization_Energy_ev 4.546

PM7_Energy_Gap_ev 5.294

PM7_Global_Hardness_ev 2.647

PM7_Global_Softness_ev 0.37778617302606726

PM7_Chemical_Potential_ev -1.899

PM7_Electronigativity_ev 1.899

PM7_Back_Donation_Energy_ev -0.66175

PM7_Electrophilicity_ev 0.6811864374763884

OPENEYE_Name 1-[[4-[(5~{S})-5-(3-chloro-4-isopropoxy-phenyl)-4,5-dihydroisoxazol-3-yl]phenyl]methyl]piperidine-4-carboxylate

SMILES c1cc(ccc1C2=NOC(C2)c3ccc(c(c3)Cl)OC(C)C)CN4CCC(CC4)C(=O)[O-]

Canonical_SMILES CC(Oc1ccc(cc1Cl)[C@H]1ON=C(C1)c1ccc(cc1)CN1CC[C@H](CC1)C(=O)O)C

InChI 1/C25H29ClN2O4/c1-16(2)31-23-8-7-20(13-21(23)26)24-14-22(27-32-24)18-5-3-17(4-6-18)15-28-11-9-19(10-12-28)25(29)30/h3-8,13,16,19,24H,9-12,14-15H2,1-2H3,(H,29,30)/p-1/fC25H28ClN2O4/q-1

InChI_3D 1S/C25H29ClN2O4/c1-16(2)31-23-8-7-20(13-21(23)26)24-14-22(27-32-24)18-5-3-17(4-6-18)15-28-11-9-19(10-12-28)25(29)30/h3-8,13,16,19,24H,9-12,14-15H2,1-2H3,(H,29,30)/t24-/m0/s1

AuxInfo 1/1/N:22,23,4,5,1,2,3,6,16,17,18,19,7,15,24,25,10,8,21,9,12,13,11,20,14,32,26,27,28,29,31,30/E:(1,2)(3,4)(5,6)(9,10)(11,12)(29,30)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNO-OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;;s13;;;s16;s17;s9s15;s14s16s17;;;s10;s22s23;d13;s18s19s24;s14;d14;s20s26;s11s25;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;/rC:.8675,5.5233,0;-.8675,5.5233,0;-2.8824,8.1792,0;.8675,4.5181,0;-.8675,4.5181,0;-3.8616,8.3823,0;-2.5252,9.8772,0;0,6.0208,0;-2.2126,8.9218,0;0,4.0104,0;-4.1741,9.3377,0;-3.5075,10.09,0;0,7.0208,0;1.1236,-1.3417,0;-.8109,7.6085,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.5006,8.559,0;;-5.7809,11.4397,0;-6.4166,10.1764,0;0,3.0104,0;-5.4671,10.4902,0;.811,7.6085,0;0,2.0104,0;2.1086,-1.169,0;.7807,-2.281,0;.4998,8.5637,0;-5.1533,9.5407,0;-3.8185,11.0404,0;1.3001,5.7739,0;-1.3002,5.7739,0;-2.7269,7.704,0;1.3012,4.2694,0;-1.3012,4.2694,0;-4.1948,8.0096,0;-2.1903,10.2485,0;-1.0608,7.1754,0;-1.2676,7.8121,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4496,9.0564,0;-.321,-.3833,0;-5.3061,11.5966,0;-6.2556,11.2828,0;-5.9378,11.9144,0;-6.5735,10.6512,0;-6.2597,9.7017,0;-6.8913,10.0195,0;.5,3.0104,0;-.5,3.0104,0;-4.9923,10.6471,0;

Duplicates CHEMBL5192922_m1_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192922_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192922_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192922_m1_s0_p0.sdf

Formula	C₂₅H₂₈ClN₂O₄
MW	455.96
InChIKey	AASXALVCWDEBFH-BLQCBGPANA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.23
logP	4.663
PSA	71.36
MR	132.884
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.66284
PM7_Total_Energy_ev	-5269.26014
PM7_Electronic_Energy_ev	-43356.8263
PM7_Dipole_Debye	36.96692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.546
PM7_LUMO_Energy_ev	0.748
PM7_COSMO_Area_square_ang	474.12
PM7_COSMO_Volue_cubic_ang	548.28
PM7_Electron_Affinity_ev	-0.748
PM7_Ionization_Energy_ev	4.546
PM7_Energy_Gap_ev	5.294
PM7_Global_Hardness_ev	2.647
PM7_Global_Softness_ev	0.37778617302606726
PM7_Chemical_Potential_ev	-1.899
PM7_Electronigativity_ev	1.899
PM7_Back_Donation_Energy_ev	-0.66175
PM7_Electrophilicity_ev	0.6811864374763884
OPENEYE_Name	1-[[4-[(5~{S})-5-(3-chloro-4-isopropoxy-phenyl)-4,5-dihydroisoxazol-3-yl]phenyl]methyl]piperidine-4-carboxylate
SMILES	c1cc(ccc1C2=NOC(C2)c3ccc(c(c3)Cl)OC(C)C)CN4CCC(CC4)C(=O)[O-]
Canonical_SMILES	CC(Oc1ccc(cc1Cl)[C@H]1ON=C(C1)c1ccc(cc1)CN1CC[C@H](CC1)C(=O)O)C
InChI	1/C25H29ClN2O4/c1-16(2)31-23-8-7-20(13-21(23)26)24-14-22(27-32-24)18-5-3-17(4-6-18)15-28-11-9-19(10-12-28)25(29)30/h3-8,13,16,19,24H,9-12,14-15H2,1-2H3,(H,29,30)/p-1/fC25H28ClN2O4/q-1
InChI_3D	1S/C25H29ClN2O4/c1-16(2)31-23-8-7-20(13-21(23)26)24-14-22(27-32-24)18-5-3-17(4-6-18)15-28-11-9-19(10-12-28)25(29)30/h3-8,13,16,19,24H,9-12,14-15H2,1-2H3,(H,29,30)/t24-/m0/s1
AuxInfo	1/1/N:22,23,4,5,1,2,3,6,16,17,18,19,7,15,24,25,10,8,21,9,12,13,11,20,14,32,26,27,28,29,31,30/E:(1,2)(3,4)(5,6)(9,10)(11,12)(29,30)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNO-OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;;s13;;;s16;s17;s9s15;s14s16s17;;;s10;s22s23;d13;s18s19s24;s14;d14;s20s26;s11s25;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;/rC:.8675,5.5233,0;-.8675,5.5233,0;-2.8824,8.1792,0;.8675,4.5181,0;-.8675,4.5181,0;-3.8616,8.3823,0;-2.5252,9.8772,0;0,6.0208,0;-2.2126,8.9218,0;0,4.0104,0;-4.1741,9.3377,0;-3.5075,10.09,0;0,7.0208,0;1.1236,-1.3417,0;-.8109,7.6085,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.5006,8.559,0;;-5.7809,11.4397,0;-6.4166,10.1764,0;0,3.0104,0;-5.4671,10.4902,0;.811,7.6085,0;0,2.0104,0;2.1086,-1.169,0;.7807,-2.281,0;.4998,8.5637,0;-5.1533,9.5407,0;-3.8185,11.0404,0;1.3001,5.7739,0;-1.3002,5.7739,0;-2.7269,7.704,0;1.3012,4.2694,0;-1.3012,4.2694,0;-4.1948,8.0096,0;-2.1903,10.2485,0;-1.0608,7.1754,0;-1.2676,7.8121,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4496,9.0564,0;-.321,-.3833,0;-5.3061,11.5966,0;-6.2556,11.2828,0;-5.9378,11.9144,0;-6.5735,10.6512,0;-6.2597,9.7017,0;-6.8913,10.0195,0;.5,3.0104,0;-.5,3.0104,0;-4.9923,10.6471,0;
Duplicates	CHEMBL5192922_m1_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192922_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192922_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192922_m1_s0_p0.sdf