CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197764_t0 (2540654)

Formula C₂₂H₁₆N₄O₄

MW 400.39

InChIKey BLYNQZZTQZFZCP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 4.4346

PSA 106.67

MR 110.527

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.41592

PM7_Total_Energy_ev -4839.39496

PM7_Electronic_Energy_ev -37441.7241

PM7_Dipole_Debye 9.35655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev -1.823

PM7_COSMO_Area_square_ang 395

PM7_COSMO_Volue_cubic_ang 445.52

PM7_Electron_Affinity_ev 1.823

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 7.126

PM7_Global_Hardness_ev 3.563

PM7_Global_Softness_ev 0.280662363177098

PM7_Chemical_Potential_ev -5.386

PM7_Electronigativity_ev 5.386

PM7_Back_Donation_Energy_ev -0.89075

PM7_Electrophilicity_ev 4.070866685377491

OPENEYE_Name 12-[3-(4-nitroimidazol-1-yl)propoxy]-16-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

SMILES c1ccc2c(c1)-c3c4c(ccn3)c(ccc4C2=O)OCCCn5cc(nc5)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ncn(c1)CCCOc1ccc2c3c1ccnc3c1c(C2=O)cccc1

InChI 1/C22H16N4O4/c27-22-15-5-2-1-4-14(15)21-20-16(8-9-23-21)18(7-6-17(20)22)30-11-3-10-25-12-19(24-13-25)26(28)29/h1-2,4-9,12-13H,3,10-11H2

InChI_3D 1S/C22H17N4O4/c27-22-15-5-2-1-4-14(15)21-20-16(8-9-23-21)18(7-6-17(20)22)30-11-3-10-25-12-19(24-13-25)26(28)29/h1-2,4-9,12-13H,3,10-11H2,(H,28,29)

AuxInfo 1/0/N:1,2,20,3,4,5,6,7,8,21,22,9,10,13,15,11,14,16,18,12,17,19,23,24,25,26,28,27,29,30/E:(28,29)/CRV:26.5/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;s7;s11;d3;s5d12;d4s13;s6d11;s12s13;d9;s14s15;;s20;s20;s8d17;d10s18;s9s10s21;s18;s26;d19;d26;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;4.3788,-.4915,0;5.2552,.0208,0;4.3484,2.5419,0;3.473,3.0368,0;10.5033,.0087,0;9.7127,-1.4048,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;3.4985,.0102,0;1.7493,.005,0;5.2458,1.0402,0;2.6179,1.524,0;11.1844,-.7235,0;2.6248,-.4979,0;7.8497,.5716,0;8.7217,.0821,0;6.9777,1.0611,0;2.604,2.5267,0;10.6956,-1.5975,0;9.5937,-.4074,0;12.1773,-.6041,0;12.7771,-1.4043,0;2.6275,-1.4979,0;12.5704,.3154,0;6.1057,1.5506,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;4.3815,-.9915,0;5.69,-.226,0;4.7795,2.7952,0;3.4689,3.5368,0;10.6008,.4991,0;9.3461,-1.7449,0;8.0945,1.0076,0;7.605,.1356,0;8.477,-.3539,0;8.9665,.5181,0;7.2225,1.4971,0;6.733,.6251,0;

Duplicates CHEMBL5197764_t0;CHEMBL5197764_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197764_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197764_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197764_t0.sdf

Formula	C₂₂H₁₆N₄O₄
MW	400.39
InChIKey	BLYNQZZTQZFZCP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	4.4346
PSA	106.67
MR	110.527
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.41592
PM7_Total_Energy_ev	-4839.39496
PM7_Electronic_Energy_ev	-37441.7241
PM7_Dipole_Debye	9.35655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	-1.823
PM7_COSMO_Area_square_ang	395
PM7_COSMO_Volue_cubic_ang	445.52
PM7_Electron_Affinity_ev	1.823
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	7.126
PM7_Global_Hardness_ev	3.563
PM7_Global_Softness_ev	0.280662363177098
PM7_Chemical_Potential_ev	-5.386
PM7_Electronigativity_ev	5.386
PM7_Back_Donation_Energy_ev	-0.89075
PM7_Electrophilicity_ev	4.070866685377491
OPENEYE_Name	12-[3-(4-nitroimidazol-1-yl)propoxy]-16-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
SMILES	c1ccc2c(c1)-c3c4c(ccn3)c(ccc4C2=O)OCCCn5cc(nc5)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ncn(c1)CCCOc1ccc2c3c1ccnc3c1c(C2=O)cccc1
InChI	1/C22H16N4O4/c27-22-15-5-2-1-4-14(15)21-20-16(8-9-23-21)18(7-6-17(20)22)30-11-3-10-25-12-19(24-13-25)26(28)29/h1-2,4-9,12-13H,3,10-11H2
InChI_3D	1S/C22H17N4O4/c27-22-15-5-2-1-4-14(15)21-20-16(8-9-23-21)18(7-6-17(20)22)30-11-3-10-25-12-19(24-13-25)26(28)29/h1-2,4-9,12-13H,3,10-11H2,(H,28,29)
AuxInfo	1/0/N:1,2,20,3,4,5,6,7,8,21,22,9,10,13,15,11,14,16,18,12,17,19,23,24,25,26,28,27,29,30/E:(28,29)/CRV:26.5/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;s7;s11;d3;s5d12;d4s13;s6d11;s12s13;d9;s14s15;;s20;s20;s8d17;d10s18;s9s10s21;s18;s26;d19;d26;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;4.3788,-.4915,0;5.2552,.0208,0;4.3484,2.5419,0;3.473,3.0368,0;10.5033,.0087,0;9.7127,-1.4048,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;3.4985,.0102,0;1.7493,.005,0;5.2458,1.0402,0;2.6179,1.524,0;11.1844,-.7235,0;2.6248,-.4979,0;7.8497,.5716,0;8.7217,.0821,0;6.9777,1.0611,0;2.604,2.5267,0;10.6956,-1.5975,0;9.5937,-.4074,0;12.1773,-.6041,0;12.7771,-1.4043,0;2.6275,-1.4979,0;12.5704,.3154,0;6.1057,1.5506,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;4.3815,-.9915,0;5.69,-.226,0;4.7795,2.7952,0;3.4689,3.5368,0;10.6008,.4991,0;9.3461,-1.7449,0;8.0945,1.0076,0;7.605,.1356,0;8.477,-.3539,0;8.9665,.5181,0;7.2225,1.4971,0;6.733,.6251,0;
Duplicates	CHEMBL5197764_t0;CHEMBL5197764_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197764_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197764_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197764_t0.sdf