CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189975_s0_t0 (2532127)

Formula C₁₉H₂₀N₂O₅

MW 356.38

InChIKey CXTSMFWWCRKUSH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 2.7646

PSA 96.27

MR 99.4915

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.3434

PM7_Total_Energy_ev -4448.75351

PM7_Electronic_Energy_ev -35016.51565

PM7_Dipole_Debye 5.26366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.016

PM7_LUMO_Energy_ev -1.545

PM7_COSMO_Area_square_ang 348.54

PM7_COSMO_Volue_cubic_ang 420.53

PM7_Electron_Affinity_ev 1.545

PM7_Ionization_Energy_ev 10.016

PM7_Energy_Gap_ev 8.471

PM7_Global_Hardness_ev 4.2355

PM7_Global_Softness_ev 0.23609963404556722

PM7_Chemical_Potential_ev -5.7805

PM7_Electronigativity_ev 5.7805

PM7_Back_Donation_Energy_ev -1.058875

PM7_Electrophilicity_ev 3.9445378644788103

OPENEYE_Name (3~{S})-5-isopropyl-3-[(4-nitrophenyl)methyl]-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

SMILES c1cc(ccc1CC2C(=O)N(C3(C=CC(=O)C=C3)OC2)C(C)C)[N+](=O)[O-]

Canonical_SMILES O=C1C=C[C@]2(C=C1)OC[C@@H](C(=O)N2C(C)C)Cc1ccc(cc1)[N](=O)O

InChI 1/C19H20N2O5/c1-13(2)20-18(23)15(11-14-3-5-16(6-4-14)21(24)25)12-26-19(20)9-7-17(22)8-10-19/h3-10,13,15H,11-12H2,1-2H3

InChI_3D 1S/C19H21N2O5/c1-13(2)20-18(23)15(11-14-3-5-16(6-4-14)21(24)25)12-26-19(20)9-7-17(22)8-10-19/h3-10,13,15H,11-12H2,1-2H3,(H,24,25)/t15-/m0/s1

AuxInfo 1/0/N:16,17,1,2,3,4,7,8,9,10,18,13,19,5,14,6,11,12,15,20,21,23,24,22,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(24,25)/CRV:21.5/rA:46cCCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;;;s12s13;s9s10;;;s5s14;s16s17;s12s15s19;s6;s21;d11;d12;d21;s13s15;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:7.0688,-1.4441,0;5.9469,-2.7676,0;7.8356,-2.0941,0;6.7137,-3.4176,0;6.1283,-1.7842,0;7.6619,-3.0841,0;.5079,-.87,0;.5079,.8756,0;1.5181,-.87,0;1.5181,.8756,0;;3.5231,-.8732,0;3.5307,.8664,0;4.0306,-.006,0;2.0231,.0024,0;1.1405,-3.2472,0;2.5077,-2.8855,0;5.3655,-1.1376,0;1.6433,-2.3828,0;2.5231,-.87,0;8.4247,-3.7308,0;9.3661,-3.3934,0;-1,-.0014,0;4.0192,-1.7415,0;8.2462,-4.7147,0;2.5231,.8716,0;7.1574,-.952,0;5.476,-2.9356,0;8.3058,-1.9241,0;6.623,-3.9093,0;.2589,-1.3036,0;.2583,1.3089,0;1.7679,-1.3032,0;1.7679,1.3087,0;3.4461,1.3592,0;4.0012,1.0356,0;4.4149,.3138,0;.7083,-2.9958,0;1.5727,-3.4986,0;.8891,-3.6794,0;2.2563,-3.3177,0;2.7591,-2.4533,0;2.9399,-3.1369,0;5.0422,-1.519,0;5.6888,-.7562,0;1.2111,-2.1314,0;

Duplicates CHEMBL5189975_s0_t0;CHEMBL5189975_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189975_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189975_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189975_s0_t0.sdf

Formula	C₁₉H₂₀N₂O₅
MW	356.38
InChIKey	CXTSMFWWCRKUSH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	2.7646
PSA	96.27
MR	99.4915
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.3434
PM7_Total_Energy_ev	-4448.75351
PM7_Electronic_Energy_ev	-35016.51565
PM7_Dipole_Debye	5.26366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.016
PM7_LUMO_Energy_ev	-1.545
PM7_COSMO_Area_square_ang	348.54
PM7_COSMO_Volue_cubic_ang	420.53
PM7_Electron_Affinity_ev	1.545
PM7_Ionization_Energy_ev	10.016
PM7_Energy_Gap_ev	8.471
PM7_Global_Hardness_ev	4.2355
PM7_Global_Softness_ev	0.23609963404556722
PM7_Chemical_Potential_ev	-5.7805
PM7_Electronigativity_ev	5.7805
PM7_Back_Donation_Energy_ev	-1.058875
PM7_Electrophilicity_ev	3.9445378644788103
OPENEYE_Name	(3~{S})-5-isopropyl-3-[(4-nitrophenyl)methyl]-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILES	c1cc(ccc1CC2C(=O)N(C3(C=CC(=O)C=C3)OC2)C(C)C)[N+](=O)[O-]
Canonical_SMILES	O=C1C=C[C@]2(C=C1)OC[C@@H](C(=O)N2C(C)C)Cc1ccc(cc1)[N](=O)O
InChI	1/C19H20N2O5/c1-13(2)20-18(23)15(11-14-3-5-16(6-4-14)21(24)25)12-26-19(20)9-7-17(22)8-10-19/h3-10,13,15H,11-12H2,1-2H3
InChI_3D	1S/C19H21N2O5/c1-13(2)20-18(23)15(11-14-3-5-16(6-4-14)21(24)25)12-26-19(20)9-7-17(22)8-10-19/h3-10,13,15H,11-12H2,1-2H3,(H,24,25)/t15-/m0/s1
AuxInfo	1/0/N:16,17,1,2,3,4,7,8,9,10,18,13,19,5,14,6,11,12,15,20,21,23,24,22,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(24,25)/CRV:21.5/rA:46cCCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;;;s12s13;s9s10;;;s5s14;s16s17;s12s15s19;s6;s21;d11;d12;d21;s13s15;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:7.0688,-1.4441,0;5.9469,-2.7676,0;7.8356,-2.0941,0;6.7137,-3.4176,0;6.1283,-1.7842,0;7.6619,-3.0841,0;.5079,-.87,0;.5079,.8756,0;1.5181,-.87,0;1.5181,.8756,0;;3.5231,-.8732,0;3.5307,.8664,0;4.0306,-.006,0;2.0231,.0024,0;1.1405,-3.2472,0;2.5077,-2.8855,0;5.3655,-1.1376,0;1.6433,-2.3828,0;2.5231,-.87,0;8.4247,-3.7308,0;9.3661,-3.3934,0;-1,-.0014,0;4.0192,-1.7415,0;8.2462,-4.7147,0;2.5231,.8716,0;7.1574,-.952,0;5.476,-2.9356,0;8.3058,-1.9241,0;6.623,-3.9093,0;.2589,-1.3036,0;.2583,1.3089,0;1.7679,-1.3032,0;1.7679,1.3087,0;3.4461,1.3592,0;4.0012,1.0356,0;4.4149,.3138,0;.7083,-2.9958,0;1.5727,-3.4986,0;.8891,-3.6794,0;2.2563,-3.3177,0;2.7591,-2.4533,0;2.9399,-3.1369,0;5.0422,-1.519,0;5.6888,-.7562,0;1.2111,-2.1314,0;
Duplicates	CHEMBL5189975_s0_t0;CHEMBL5189975_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189975_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189975_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189975_s0_t0.sdf