CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191622_s0_p7 (2533960)

Formula C₂₅H₂₈N₃O₄

MW 434.51

InChIKey IXDVOIQWGINNDV-LASJGGOHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 3.40368

PSA 85.35

MR 128.258

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.99414

PM7_Total_Energy_ev -5178.41106

PM7_Electronic_Energy_ev -42320.92617

PM7_Dipole_Debye 24.83175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.926

PM7_LUMO_Energy_ev -4.218

PM7_COSMO_Area_square_ang 478.03

PM7_COSMO_Volue_cubic_ang 532.49

PM7_Electron_Affinity_ev 4.218

PM7_Ionization_Energy_ev 10.926

PM7_Energy_Gap_ev 6.708

PM7_Global_Hardness_ev 3.354

PM7_Global_Softness_ev 0.2981514609421586

PM7_Chemical_Potential_ev -7.572

PM7_Electronigativity_ev 7.572

PM7_Back_Donation_Energy_ev -0.8385

PM7_Electrophilicity_ev 8.547284436493738

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

SMILES C(#N)c1cc(ccc1OC(C)C)C2CC(=NO2)c3ccc(cc3)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(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/p+1/fC25H28N3O4/h28H/q+1

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/p+1/t24-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;.2979,-6.6976,0;;2.5246,-5.0839,0;1.1282,-4.861,0;-.3065,.9518,0;1.7149,-5.6707,0;-4.8668,-2.9707,0;-5.7561,-1.8712,0;-1.4249,-6.8765,0;3.3548,-3.2473,0;-4.7616,-1.9763,0;-3.1308,-3.1517,0;1.3133,.9518,0;1.9378,-4.2742,0;.4012,-7.6922,0;.5008,1.5426,0;-4.6565,-.9818,0;-.6152,-6.2897,0;.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;2.818,-5.4888,0;2.9294,-4.7905,0;.8348,-4.4561,0;.7233,-5.1544,0;-.5571,1.3845,0;2.0083,-6.0755,0;-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;-1.7183,-6.4717,0;-1.8297,-7.1699,0;-1.1315,-7.2814,0;3.6482,-3.6522,0;3.7597,-2.9539,0;-4.2644,-2.0288,0;1.6444,-3.8694,0;

Duplicates CHEMBL5191622_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191622_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191622_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191622_s0_p7.sdf

Formula	C₂₅H₂₈N₃O₄
MW	434.51
InChIKey	IXDVOIQWGINNDV-LASJGGOHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	3.40368
PSA	85.35
MR	128.258
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.99414
PM7_Total_Energy_ev	-5178.41106
PM7_Electronic_Energy_ev	-42320.92617
PM7_Dipole_Debye	24.83175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.926
PM7_LUMO_Energy_ev	-4.218
PM7_COSMO_Area_square_ang	478.03
PM7_COSMO_Volue_cubic_ang	532.49
PM7_Electron_Affinity_ev	4.218
PM7_Ionization_Energy_ev	10.926
PM7_Energy_Gap_ev	6.708
PM7_Global_Hardness_ev	3.354
PM7_Global_Softness_ev	0.2981514609421586
PM7_Chemical_Potential_ev	-7.572
PM7_Electronigativity_ev	7.572
PM7_Back_Donation_Energy_ev	-0.8385
PM7_Electrophilicity_ev	8.547284436493738
OPENEYE_Name	methyl 1-[[4-[(5~{S})-5-(3-cyano-4-isopropoxy-phenyl)-4,5-dihydroisoxazol-3-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate
SMILES	C(#N)c1cc(ccc1OC(C)C)C2CC(=NO2)c3ccc(cc3)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(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/p+1/fC25H28N3O4/h28H/q+1
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/p+1/t24-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;.2979,-6.6976,0;;2.5246,-5.0839,0;1.1282,-4.861,0;-.3065,.9518,0;1.7149,-5.6707,0;-4.8668,-2.9707,0;-5.7561,-1.8712,0;-1.4249,-6.8765,0;3.3548,-3.2473,0;-4.7616,-1.9763,0;-3.1308,-3.1517,0;1.3133,.9518,0;1.9378,-4.2742,0;.4012,-7.6922,0;.5008,1.5426,0;-4.6565,-.9818,0;-.6152,-6.2897,0;.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;2.818,-5.4888,0;2.9294,-4.7905,0;.8348,-4.4561,0;.7233,-5.1544,0;-.5571,1.3845,0;2.0083,-6.0755,0;-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;-1.7183,-6.4717,0;-1.8297,-7.1699,0;-1.1315,-7.2814,0;3.6482,-3.6522,0;3.7597,-2.9539,0;-4.2644,-2.0288,0;1.6444,-3.8694,0;
Duplicates	CHEMBL5191622_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191622_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191622_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191622_s0_p7.sdf