CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188581_s0_p7 (2530564)

Formula C₂₃H₂₇N₂O₃

MW 379.48

InChIKey OASBDMWLADFAQY-GFPJDVCXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 3.3072

PSA 52.33

MR 117.21

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.74311

PM7_Total_Energy_ev -4438.48835

PM7_Electronic_Energy_ev -34940.28203

PM7_Dipole_Debye 20.23918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.01

PM7_LUMO_Energy_ev -4.175

PM7_COSMO_Area_square_ang 427.47

PM7_COSMO_Volue_cubic_ang 472.52

PM7_Electron_Affinity_ev 4.175

PM7_Ionization_Energy_ev 11.01

PM7_Energy_Gap_ev 6.835

PM7_Global_Hardness_ev 3.4175

PM7_Global_Softness_ev 0.29261155815654716

PM7_Chemical_Potential_ev -7.5925

PM7_Electronigativity_ev 7.5925

PM7_Back_Donation_Energy_ev -0.854375

PM7_Electrophilicity_ev 8.433951170446232

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

SMILES c1cc(ccc1C2=NOC(C2)c3ccc(cc3)CC)C[NH+]4CC(C4)C(=O)OC

Canonical_SMILES COC(=O)[C@@H]1C[N@@H+](C1)Cc1ccc(cc1)C1=NO[C@@H](C1)c1ccc(cc1)CC

InChI 1/C23H26N2O3/c1-3-16-4-10-19(11-5-16)22-12-21(24-28-22)18-8-6-17(7-9-18)13-25-14-20(15-25)23(26)27-2/h4-11,20,22H,3,12-15H2,1-2H3/p+1/fC23H27N2O3/h25H/q+1

InChI_3D 1S/C23H26N2O3/c1-3-16-4-10-19(11-5-16)22-12-21(24-28-22)18-8-6-17(7-9-18)13-25-14-20(15-25)23(26)27-2/h4-11,20,22H,3,12-15H2,1-2H3/p+1/t22-/m0/s1

AuxInfo 1/1/N:20,21,22,7,8,5,6,1,2,3,4,15,23,16,17,11,12,9,10,19,13,18,14,24,25,26,28,27/E:(4,5)(6,7)(8,9)(10,11)(14,15)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s7d8;s5d6;s9;;s13;;;s10s15;s14s16s17;;;s11s20;s12;d13;s16s17s23;d14;s18s24;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;/rC:1.1778,-1.7216,0;2.5827,-.7035,0;-1.8078,1.8128,0;-.3064,2.6824,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-2.3116,2.6826,0;-.8103,3.5522,0;1.5883,-.8097,0;-.8077,1.8171,0;-1.8154,3.5567,0;2.768,-2.4376,0;1.0015,0,0;.2979,-6.6976,0;;2.5246,-5.0839,0;1.1282,-4.861,0;-.3065,.9518,0;1.7149,-5.6707,0;-2.8179,5.2874,0;-1.4249,-6.8765,0;-2.3166,4.4221,0;3.3548,-3.2473,0;1.3133,.9518,0;1.9378,-4.2742,0;.4012,-7.6922,0;.5008,1.5426,0;-.6152,-6.2897,0;.6804,-1.7726,0;2.7859,-.2467,0;-2.0565,1.3791,0;.1936,2.6824,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-2.8116,2.6804,0;-.5596,3.9849,0;.0518,-.4973,0;-.4893,-.1031,0;2.818,-5.4888,0;2.9294,-4.7905,0;.8348,-4.4561,0;.7233,-5.1544,0;-.7634,.7487,0;2.0083,-6.0755,0;-3.2505,5.0367,0;-2.3852,5.538,0;-3.0685,5.72,0;-1.7183,-6.4717,0;-1.8297,-7.1699,0;-1.1315,-7.2814,0;-2.7493,4.1714,0;-1.884,4.6727,0;3.6482,-3.6522,0;3.7597,-2.9539,0;1.6444,-3.8694,0;

Duplicates CHEMBL5188581_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188581_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188581_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188581_s0_p7.sdf

Formula	C₂₃H₂₇N₂O₃
MW	379.48
InChIKey	OASBDMWLADFAQY-GFPJDVCXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	3.3072
PSA	52.33
MR	117.21
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.74311
PM7_Total_Energy_ev	-4438.48835
PM7_Electronic_Energy_ev	-34940.28203
PM7_Dipole_Debye	20.23918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.01
PM7_LUMO_Energy_ev	-4.175
PM7_COSMO_Area_square_ang	427.47
PM7_COSMO_Volue_cubic_ang	472.52
PM7_Electron_Affinity_ev	4.175
PM7_Ionization_Energy_ev	11.01
PM7_Energy_Gap_ev	6.835
PM7_Global_Hardness_ev	3.4175
PM7_Global_Softness_ev	0.29261155815654716
PM7_Chemical_Potential_ev	-7.5925
PM7_Electronigativity_ev	7.5925
PM7_Back_Donation_Energy_ev	-0.854375
PM7_Electrophilicity_ev	8.433951170446232
OPENEYE_Name	methyl 1-[[4-[(5~{S})-5-(4-ethylphenyl)-4,5-dihydroisoxazol-3-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate
SMILES	c1cc(ccc1C2=NOC(C2)c3ccc(cc3)CC)C[NH+]4CC(C4)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1C[N@@H+](C1)Cc1ccc(cc1)C1=NO[C@@H](C1)c1ccc(cc1)CC
InChI	1/C23H26N2O3/c1-3-16-4-10-19(11-5-16)22-12-21(24-28-22)18-8-6-17(7-9-18)13-25-14-20(15-25)23(26)27-2/h4-11,20,22H,3,12-15H2,1-2H3/p+1/fC23H27N2O3/h25H/q+1
InChI_3D	1S/C23H26N2O3/c1-3-16-4-10-19(11-5-16)22-12-21(24-28-22)18-8-6-17(7-9-18)13-25-14-20(15-25)23(26)27-2/h4-11,20,22H,3,12-15H2,1-2H3/p+1/t22-/m0/s1
AuxInfo	1/1/N:20,21,22,7,8,5,6,1,2,3,4,15,23,16,17,11,12,9,10,19,13,18,14,24,25,26,28,27/E:(4,5)(6,7)(8,9)(10,11)(14,15)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s7d8;s5d6;s9;;s13;;;s10s15;s14s16s17;;;s11s20;s12;d13;s16s17s23;d14;s18s24;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;/rC:1.1778,-1.7216,0;2.5827,-.7035,0;-1.8078,1.8128,0;-.3064,2.6824,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-2.3116,2.6826,0;-.8103,3.5522,0;1.5883,-.8097,0;-.8077,1.8171,0;-1.8154,3.5567,0;2.768,-2.4376,0;1.0015,0,0;.2979,-6.6976,0;;2.5246,-5.0839,0;1.1282,-4.861,0;-.3065,.9518,0;1.7149,-5.6707,0;-2.8179,5.2874,0;-1.4249,-6.8765,0;-2.3166,4.4221,0;3.3548,-3.2473,0;1.3133,.9518,0;1.9378,-4.2742,0;.4012,-7.6922,0;.5008,1.5426,0;-.6152,-6.2897,0;.6804,-1.7726,0;2.7859,-.2467,0;-2.0565,1.3791,0;.1936,2.6824,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-2.8116,2.6804,0;-.5596,3.9849,0;.0518,-.4973,0;-.4893,-.1031,0;2.818,-5.4888,0;2.9294,-4.7905,0;.8348,-4.4561,0;.7233,-5.1544,0;-.7634,.7487,0;2.0083,-6.0755,0;-3.2505,5.0367,0;-2.3852,5.538,0;-3.0685,5.72,0;-1.7183,-6.4717,0;-1.8297,-7.1699,0;-1.1315,-7.2814,0;-2.7493,4.1714,0;-1.884,4.6727,0;3.6482,-3.6522,0;3.7597,-2.9539,0;1.6444,-3.8694,0;
Duplicates	CHEMBL5188581_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188581_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188581_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188581_s0_p7.sdf