CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191622_s0_p0 (2533959)

Formula C₂₅H₂₇N₃O₄

MW 433.51

InChIKey IXDVOIQWGINNDV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 3.18948

PSA 84.15

MR 127.295

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.69415

PM7_Total_Energy_ev -5171.3188

PM7_Electronic_Energy_ev -42000.08838

PM7_Dipole_Debye 6.27097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev -0.855

PM7_COSMO_Area_square_ang 474.53

PM7_COSMO_Volue_cubic_ang 536.14

PM7_Electron_Affinity_ev 0.855

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 8.53

PM7_Global_Hardness_ev 4.265

PM7_Global_Softness_ev 0.23446658851113716

PM7_Chemical_Potential_ev -5.12

PM7_Electronigativity_ev 5.12

PM7_Back_Donation_Energy_ev -1.06625

PM7_Electrophilicity_ev 3.073200468933177

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

SMILES C(#N)c1cc(ccc1OC(C)C)C2CC(=NO2)c3ccc(cc3)CN4CC(C4)C(=O)OC

Canonical_SMILES COC(=O)[C@@H]1CN(C1)Cc1ccc(cc1)C1=NO[C@@H](C1)c1ccc(c(c1)C#N)OC(C)C

InChI 1/C25H27N3O4/c1-16(2)31-23-9-8-19(10-20(23)12-26)24-11-22(27-32-24)18-6-4-17(5-7-18)13-28-14-21(15-28)25(29)30-3/h4-10,16,21,24H,11,13-15H2,1-3H3

InChI_3D 1S/C25H27N3O4/c1-16(2)31-23-9-8-19(10-20(23)12-26)24-11-22(27-32-24)18-6-4-17(5-7-18)13-28-14-21(15-28)25(29)30-3/h4-10,16,21,24H,11,13-15H2,1-3H3/t24-/m0/s1

AuxInfo 1/0/N:21,22,23,5,6,2,3,4,7,8,16,1,24,17,18,25,12,10,11,9,20,14,13,19,15,26,27,28,29,32,31,30/E:(1,2)(4,5)(6,7)(14,15)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s8;s2d3;s4d8;s5d6;s7d9;s10;;s14;;;s11s16;s15s17s18;;;;s12;s21s22;t1;d14;s17s18s24;d15;s19s27;s13s25;s15s23;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;/rC:-3.0286,-2.1569,0;1.1778,-1.7216,0;2.5827,-.7035,0;-2.7126,.8316,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-3.6312,.4233,0;-2.0079,-.7538,0;-2.9264,-1.1621,0;1.5883,-.8097,0;-1.9056,.241,0;2.768,-2.4376,0;-3.7427,-.5756,0;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;-4.8668,-2.9707,0;-5.7561,-1.8712,0;3.5222,-7.5343,0;3.3548,-3.2473,0;-4.7616,-1.9763,0;-3.1308,-3.1517,0;1.3133,.9518,0;3.9416,-4.057,0;5.3902,-6.8198,0;.5008,1.5426,0;-4.6565,-.9818,0;3.6798,-6.5468,0;.6804,-1.7726,0;2.7859,-.2467,0;-2.6593,1.3288,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-4.0346,.7186,0;-1.6031,-1.0474,0;.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;-.5571,1.3845,0;5.2652,-5.2809,0;-4.3695,-3.0233,0;-5.364,-2.9182,0;-4.9193,-3.468,0;-5.8087,-2.3684,0;-5.7035,-1.3739,0;-6.2533,-1.8186,0;3.0284,-7.4555,0;4.0159,-7.6131,0;3.4434,-8.0281,0;2.95,-3.5407,0;3.7597,-2.9539,0;-4.2644,-2.0288,0;

Duplicates CHEMBL5191622_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191622_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191622_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191622_s0_p0.sdf

Formula	C₂₅H₂₇N₃O₄
MW	433.51
InChIKey	IXDVOIQWGINNDV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	3.18948
PSA	84.15
MR	127.295
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.69415
PM7_Total_Energy_ev	-5171.3188
PM7_Electronic_Energy_ev	-42000.08838
PM7_Dipole_Debye	6.27097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	-0.855
PM7_COSMO_Area_square_ang	474.53
PM7_COSMO_Volue_cubic_ang	536.14
PM7_Electron_Affinity_ev	0.855
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	8.53
PM7_Global_Hardness_ev	4.265
PM7_Global_Softness_ev	0.23446658851113716
PM7_Chemical_Potential_ev	-5.12
PM7_Electronigativity_ev	5.12
PM7_Back_Donation_Energy_ev	-1.06625
PM7_Electrophilicity_ev	3.073200468933177
OPENEYE_Name	methyl 1-[[4-[(5~{S})-5-(3-cyano-4-isopropoxy-phenyl)-4,5-dihydroisoxazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
SMILES	C(#N)c1cc(ccc1OC(C)C)C2CC(=NO2)c3ccc(cc3)CN4CC(C4)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1CN(C1)Cc1ccc(cc1)C1=NO[C@@H](C1)c1ccc(c(c1)C#N)OC(C)C
InChI	1/C25H27N3O4/c1-16(2)31-23-9-8-19(10-20(23)12-26)24-11-22(27-32-24)18-6-4-17(5-7-18)13-28-14-21(15-28)25(29)30-3/h4-10,16,21,24H,11,13-15H2,1-3H3
InChI_3D	1S/C25H27N3O4/c1-16(2)31-23-9-8-19(10-20(23)12-26)24-11-22(27-32-24)18-6-4-17(5-7-18)13-28-14-21(15-28)25(29)30-3/h4-10,16,21,24H,11,13-15H2,1-3H3/t24-/m0/s1
AuxInfo	1/0/N:21,22,23,5,6,2,3,4,7,8,16,1,24,17,18,25,12,10,11,9,20,14,13,19,15,26,27,28,29,32,31,30/E:(1,2)(4,5)(6,7)(14,15)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s8;s2d3;s4d8;s5d6;s7d9;s10;;s14;;;s11s16;s15s17s18;;;;s12;s21s22;t1;d14;s17s18s24;d15;s19s27;s13s25;s15s23;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;/rC:-3.0286,-2.1569,0;1.1778,-1.7216,0;2.5827,-.7035,0;-2.7126,.8316,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-3.6312,.4233,0;-2.0079,-.7538,0;-2.9264,-1.1621,0;1.5883,-.8097,0;-1.9056,.241,0;2.768,-2.4376,0;-3.7427,-.5756,0;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;-4.8668,-2.9707,0;-5.7561,-1.8712,0;3.5222,-7.5343,0;3.3548,-3.2473,0;-4.7616,-1.9763,0;-3.1308,-3.1517,0;1.3133,.9518,0;3.9416,-4.057,0;5.3902,-6.8198,0;.5008,1.5426,0;-4.6565,-.9818,0;3.6798,-6.5468,0;.6804,-1.7726,0;2.7859,-.2467,0;-2.6593,1.3288,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-4.0346,.7186,0;-1.6031,-1.0474,0;.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;-.5571,1.3845,0;5.2652,-5.2809,0;-4.3695,-3.0233,0;-5.364,-2.9182,0;-4.9193,-3.468,0;-5.8087,-2.3684,0;-5.7035,-1.3739,0;-6.2533,-1.8186,0;3.0284,-7.4555,0;4.0159,-7.6131,0;3.4434,-8.0281,0;2.95,-3.5407,0;3.7597,-2.9539,0;-4.2644,-2.0288,0;
Duplicates	CHEMBL5191622_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191622_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191622_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191622_s0_p0.sdf