CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188581_s0_p0 (2530563)

Formula C₂₃H₂₆N₂O₃

MW 378.47

InChIKey OASBDMWLADFAQY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 3.093

PSA 51.13

MR 116.247

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.36955

PM7_Total_Energy_ev -4431.46195

PM7_Electronic_Energy_ev -34532.42759

PM7_Dipole_Debye 2.14842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 425.94

PM7_COSMO_Volue_cubic_ang 468.29

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 8.663

PM7_Global_Hardness_ev 4.3315

PM7_Global_Softness_ev 0.23086690522913542

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -1.082875

PM7_Electrophilicity_ev 2.73154337411982

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

SMILES c1cc(ccc1C2=NOC(C2)c3ccc(cc3)CC)CN4CC(C4)C(=O)OC

Canonical_SMILES COC(=O)[C@@H]1CN(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

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/t22-/m0/s1

AuxInfo 1/0/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)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.6138,-6.1896,0;;4.9291,-4.2147,0;3.784,-5.0445,0;-.3065,.9518,0;4.7714,-5.2021,0;-2.8179,5.2874,0;3.5222,-7.5343,0;-2.3166,4.4221,0;3.3548,-3.2473,0;1.3133,.9518,0;3.9416,-4.057,0;5.3902,-6.8198,0;.5008,1.5426,0;3.6798,-6.5468,0;.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;5.4228,-4.2935,0;5.0079,-3.7209,0;3.2903,-4.9656,0;3.7052,-5.5382,0;-.7634,.7487,0;5.2652,-5.2809,0;-3.2505,5.0367,0;-2.3852,5.538,0;-3.0685,5.72,0;3.0284,-7.4555,0;4.0159,-7.6131,0;3.4434,-8.0281,0;-2.7493,4.1714,0;-1.884,4.6727,0;2.95,-3.5407,0;3.7597,-2.9539,0;

Duplicates CHEMBL5188581_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188581_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188581_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188581_s0_p0.sdf

Formula	C₂₃H₂₆N₂O₃
MW	378.47
InChIKey	OASBDMWLADFAQY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	3.093
PSA	51.13
MR	116.247
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.36955
PM7_Total_Energy_ev	-4431.46195
PM7_Electronic_Energy_ev	-34532.42759
PM7_Dipole_Debye	2.14842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	425.94
PM7_COSMO_Volue_cubic_ang	468.29
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	8.663
PM7_Global_Hardness_ev	4.3315
PM7_Global_Softness_ev	0.23086690522913542
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-1.082875
PM7_Electrophilicity_ev	2.73154337411982
OPENEYE_Name	methyl 1-[[4-[(5~{S})-5-(4-ethylphenyl)-4,5-dihydroisoxazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
SMILES	c1cc(ccc1C2=NOC(C2)c3ccc(cc3)CC)CN4CC(C4)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1CN(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
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/t22-/m0/s1
AuxInfo	1/0/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)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.6138,-6.1896,0;;4.9291,-4.2147,0;3.784,-5.0445,0;-.3065,.9518,0;4.7714,-5.2021,0;-2.8179,5.2874,0;3.5222,-7.5343,0;-2.3166,4.4221,0;3.3548,-3.2473,0;1.3133,.9518,0;3.9416,-4.057,0;5.3902,-6.8198,0;.5008,1.5426,0;3.6798,-6.5468,0;.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;5.4228,-4.2935,0;5.0079,-3.7209,0;3.2903,-4.9656,0;3.7052,-5.5382,0;-.7634,.7487,0;5.2652,-5.2809,0;-3.2505,5.0367,0;-2.3852,5.538,0;-3.0685,5.72,0;3.0284,-7.4555,0;4.0159,-7.6131,0;3.4434,-8.0281,0;-2.7493,4.1714,0;-1.884,4.6727,0;2.95,-3.5407,0;3.7597,-2.9539,0;
Duplicates	CHEMBL5188581_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188581_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188581_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188581_s0_p0.sdf