CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186101_t0 (2527931)

Formula C₁₉H₁₆N₂O₅

MW 352.35

InChIKey PUNWVLKZJFWBPA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 4.404

PSA 100.98

MR 98.3307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.80669

PM7_Total_Energy_ev -4393.45605

PM7_Electronic_Energy_ev -31470.36888

PM7_Dipole_Debye 10.82649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -1.27

PM7_COSMO_Area_square_ang 369.94

PM7_COSMO_Volue_cubic_ang 399.22

PM7_Electron_Affinity_ev 1.27

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 7.576

PM7_Global_Hardness_ev 3.788

PM7_Global_Softness_ev 0.26399155227032733

PM7_Chemical_Potential_ev -5.058

PM7_Electronigativity_ev 5.058

PM7_Back_Donation_Energy_ev -0.947

PM7_Electrophilicity_ev 3.3768959873284055

OPENEYE_Name (~{E})-1-(3,4-dimethoxy-5-nitro-phenyl)-3-(1~{H}-indol-3-yl)prop-2-en-1-one

SMILES c1ccc2c(c1)c(c[nH]2)C=CC(=O)c3cc(c(c(c3)OC)OC)[N+](=O)[O-]

Canonical_SMILES COc1c(OC)cc(cc1[N](=O)O)C(=O)/C=C/c1c[nH]c2c1cccc2

InChI 1/C19H16N2O5/c1-25-18-10-13(9-16(21(23)24)19(18)26-2)17(22)8-7-12-11-20-15-6-4-3-5-14(12)15/h3-11,20H,1-2H3

InChI_3D 1S/C19H17N2O5/c1-25-18-10-13(9-16(21(23)24)19(18)26-2)17(22)8-7-12-11-20-15-6-4-3-5-14(12)15/h3-11,20H,1-2H3,(H,23,24)/b8-7+

AuxInfo 1/0/N:18,19,1,2,3,4,15,16,5,6,7,10,9,8,11,12,17,13,14,20,21,23,22,24,25,26/E:(23,24)/CRV:21.5/rA:42nCCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;d7s8;d4s8;s5;d6;d12s13;s10;w15;s9s16;;;s7s11;s12;s21;d17;d21;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s7;s15;s16;s18;s18;s18;s19;s19;s19;s20;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.935,-1.8855,0;5.5742,-3.5826,0;3.2858,.5023,0;1.736,-.0012,0;5.268,-2.6306,0;2.6938,-.3125,0;1.736,1.0058,0;6.9183,-2.0945,0;6.5575,-3.7916,0;7.2345,-3.0486,0;3.0028,-1.2636,0;3.9809,-1.4715,0;4.2899,-2.4226,0;6.1923,-5.4847,0;8.5216,-4.2077,0;2.6938,1.3169,0;7.5852,-1.3494,0;7.2735,-.3993,0;3.6207,-3.1657,0;8.564,-1.5545,0;6.8636,-4.7436,0;8.2126,-3.2566,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.7799,-1.4102,0;5.2391,-3.9536,0;3.7858,.5023,0;2.6682,-1.6351,0;4.3155,-1.1,0;5.8217,-5.149,0;6.5628,-5.8204,0;5.8566,-5.8553,0;8.9971,-4.0532,0;8.046,-4.3622,0;8.6761,-4.6832,0;2.8483,1.7924,0;

Duplicates CHEMBL5186101_t0;CHEMBL5186101_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186101_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186101_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186101_t0.sdf

Formula	C₁₉H₁₆N₂O₅
MW	352.35
InChIKey	PUNWVLKZJFWBPA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	4.404
PSA	100.98
MR	98.3307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.80669
PM7_Total_Energy_ev	-4393.45605
PM7_Electronic_Energy_ev	-31470.36888
PM7_Dipole_Debye	10.82649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-1.27
PM7_COSMO_Area_square_ang	369.94
PM7_COSMO_Volue_cubic_ang	399.22
PM7_Electron_Affinity_ev	1.27
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	7.576
PM7_Global_Hardness_ev	3.788
PM7_Global_Softness_ev	0.26399155227032733
PM7_Chemical_Potential_ev	-5.058
PM7_Electronigativity_ev	5.058
PM7_Back_Donation_Energy_ev	-0.947
PM7_Electrophilicity_ev	3.3768959873284055
OPENEYE_Name	(~{E})-1-(3,4-dimethoxy-5-nitro-phenyl)-3-(1~{H}-indol-3-yl)prop-2-en-1-one
SMILES	c1ccc2c(c1)c(c[nH]2)C=CC(=O)c3cc(c(c(c3)OC)OC)[N+](=O)[O-]
Canonical_SMILES	COc1c(OC)cc(cc1[N](=O)O)C(=O)/C=C/c1c[nH]c2c1cccc2
InChI	1/C19H16N2O5/c1-25-18-10-13(9-16(21(23)24)19(18)26-2)17(22)8-7-12-11-20-15-6-4-3-5-14(12)15/h3-11,20H,1-2H3
InChI_3D	1S/C19H17N2O5/c1-25-18-10-13(9-16(21(23)24)19(18)26-2)17(22)8-7-12-11-20-15-6-4-3-5-14(12)15/h3-11,20H,1-2H3,(H,23,24)/b8-7+
AuxInfo	1/0/N:18,19,1,2,3,4,15,16,5,6,7,10,9,8,11,12,17,13,14,20,21,23,22,24,25,26/E:(23,24)/CRV:21.5/rA:42nCCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;d7s8;d4s8;s5;d6;d12s13;s10;w15;s9s16;;;s7s11;s12;s21;d17;d21;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s7;s15;s16;s18;s18;s18;s19;s19;s19;s20;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.935,-1.8855,0;5.5742,-3.5826,0;3.2858,.5023,0;1.736,-.0012,0;5.268,-2.6306,0;2.6938,-.3125,0;1.736,1.0058,0;6.9183,-2.0945,0;6.5575,-3.7916,0;7.2345,-3.0486,0;3.0028,-1.2636,0;3.9809,-1.4715,0;4.2899,-2.4226,0;6.1923,-5.4847,0;8.5216,-4.2077,0;2.6938,1.3169,0;7.5852,-1.3494,0;7.2735,-.3993,0;3.6207,-3.1657,0;8.564,-1.5545,0;6.8636,-4.7436,0;8.2126,-3.2566,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.7799,-1.4102,0;5.2391,-3.9536,0;3.7858,.5023,0;2.6682,-1.6351,0;4.3155,-1.1,0;5.8217,-5.149,0;6.5628,-5.8204,0;5.8566,-5.8553,0;8.9971,-4.0532,0;8.046,-4.3622,0;8.6761,-4.6832,0;2.8483,1.7924,0;
Duplicates	CHEMBL5186101_t0;CHEMBL5186101_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186101_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186101_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186101_t0.sdf