CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192922_m1_s0_p7 (2535370)

Formula C₂₅H₂₉ClN₂O₄

MW 456.97

InChIKey AASXALVCWDEBFH-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.23

logP 4.8772

PSA 72.56

MR 133.847

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.84384

PM7_Total_Energy_ev -5279.32008

PM7_Electronic_Energy_ev -44081.60281

PM7_Dipole_Debye 17.13971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.683

PM7_LUMO_Energy_ev -1.977

PM7_COSMO_Area_square_ang 473.05

PM7_COSMO_Volue_cubic_ang 549.46

PM7_Electron_Affinity_ev 1.977

PM7_Ionization_Energy_ev 7.683

PM7_Energy_Gap_ev 5.706

PM7_Global_Hardness_ev 2.853

PM7_Global_Softness_ev 0.3505082369435682

PM7_Chemical_Potential_ev -4.83

PM7_Electronigativity_ev 4.83

PM7_Back_Donation_Energy_ev -0.71325

PM7_Electrophilicity_ev 4.088485804416404

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

SMILES c1cc(ccc1C2=NOC(C2)c3ccc(c(c3)Cl)OC(C)C)C[NH+]4CCC(CC4)C(=O)[O-]

Canonical_SMILES CC(Oc1ccc(cc1Cl)[C@H]1ON=C(C1)c1ccc(cc1)C[N@@H+]1CC[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)/f/h28H

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)/p+1/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:61cCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-3.41,4.7116,0;-2.0831,5.8295,0;-7.4786,6.9707,0;-2.7624,3.9429,0;-1.4355,5.0607,0;-8.3624,6.5028,0;-6.6623,5.4395,0;-3.0671,5.6511,0;-6.6284,6.4442,0;-1.7718,4.1135,0;-8.3963,5.4981,0;-7.5465,4.9614,0;-3.7114,6.4158,0;1.1236,-1.3417,0;-4.7102,6.3428,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0853,7.2697,0;;-10.9743,6.0932,0;-10.6587,4.7147,0;-1.1275,3.3488,0;-10.1272,5.5618,0;-3.4698,7.3878,0;0,2.0104,0;2.1086,-1.169,0;.7807,-2.281,0;-4.3232,7.9178,0;-9.2801,5.0303,0;-7.5802,3.962,0;-3.9024,4.6246,0;-1.9137,6.2999,0;-7.4617,7.4704,0;-2.9338,3.4732,0;-.9435,5.15,0;-8.7863,6.7679,0;-6.2372,5.1763,0;-4.6223,5.8506,0;-5.1907,6.2043,0;-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;-5.3668,7.6829,0;-.321,-.3833,0;-10.7085,6.5168,0;-11.24,5.6697,0;-11.3978,6.359,0;-11.0822,4.9804,0;-10.2351,4.4489,0;-10.9244,4.2911,0;-.7451,3.6709,0;-1.5099,3.0266,0;-9.8615,5.9853,0;.3221,2.3928,0;

Duplicates CHEMBL5192922_m1_s0_p7;CHEMBL5222307_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192922_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192922_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192922_m1_s0_p7.sdf

Formula	C₂₅H₂₉ClN₂O₄
MW	456.97
InChIKey	AASXALVCWDEBFH-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.23
logP	4.8772
PSA	72.56
MR	133.847
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.84384
PM7_Total_Energy_ev	-5279.32008
PM7_Electronic_Energy_ev	-44081.60281
PM7_Dipole_Debye	17.13971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.683
PM7_LUMO_Energy_ev	-1.977
PM7_COSMO_Area_square_ang	473.05
PM7_COSMO_Volue_cubic_ang	549.46
PM7_Electron_Affinity_ev	1.977
PM7_Ionization_Energy_ev	7.683
PM7_Energy_Gap_ev	5.706
PM7_Global_Hardness_ev	2.853
PM7_Global_Softness_ev	0.3505082369435682
PM7_Chemical_Potential_ev	-4.83
PM7_Electronigativity_ev	4.83
PM7_Back_Donation_Energy_ev	-0.71325
PM7_Electrophilicity_ev	4.088485804416404
OPENEYE_Name	1-[[4-[(5~{S})-5-(3-chloro-4-isopropoxy-phenyl)-4,5-dihydroisoxazol-3-yl]phenyl]methyl]piperidin-1-ium-4-carboxylate
SMILES	c1cc(ccc1C2=NOC(C2)c3ccc(c(c3)Cl)OC(C)C)C[NH+]4CCC(CC4)C(=O)[O-]
Canonical_SMILES	CC(Oc1ccc(cc1Cl)[C@H]1ON=C(C1)c1ccc(cc1)C[N@@H+]1CC[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)/f/h28H
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)/p+1/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:61cCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-3.41,4.7116,0;-2.0831,5.8295,0;-7.4786,6.9707,0;-2.7624,3.9429,0;-1.4355,5.0607,0;-8.3624,6.5028,0;-6.6623,5.4395,0;-3.0671,5.6511,0;-6.6284,6.4442,0;-1.7718,4.1135,0;-8.3963,5.4981,0;-7.5465,4.9614,0;-3.7114,6.4158,0;1.1236,-1.3417,0;-4.7102,6.3428,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0853,7.2697,0;;-10.9743,6.0932,0;-10.6587,4.7147,0;-1.1275,3.3488,0;-10.1272,5.5618,0;-3.4698,7.3878,0;0,2.0104,0;2.1086,-1.169,0;.7807,-2.281,0;-4.3232,7.9178,0;-9.2801,5.0303,0;-7.5802,3.962,0;-3.9024,4.6246,0;-1.9137,6.2999,0;-7.4617,7.4704,0;-2.9338,3.4732,0;-.9435,5.15,0;-8.7863,6.7679,0;-6.2372,5.1763,0;-4.6223,5.8506,0;-5.1907,6.2043,0;-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;-5.3668,7.6829,0;-.321,-.3833,0;-10.7085,6.5168,0;-11.24,5.6697,0;-11.3978,6.359,0;-11.0822,4.9804,0;-10.2351,4.4489,0;-10.9244,4.2911,0;-.7451,3.6709,0;-1.5099,3.0266,0;-9.8615,5.9853,0;.3221,2.3928,0;
Duplicates	CHEMBL5192922_m1_s0_p7;CHEMBL5222307_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192922_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192922_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192922_m1_s0_p7.sdf