CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04709_t0 (5036)

Formula C₂₀H₁₈N₂O₄

MW 350.37

InChIKey DEJXHCDDTLTVNB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 4.1532

PSA 87.04

MR 100.846

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.81075

PM7_Total_Energy_ev -4250.4327

PM7_Electronic_Energy_ev -34232.81301

PM7_Dipole_Debye 7.54841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -1.581

PM7_COSMO_Area_square_ang 328.74

PM7_COSMO_Volue_cubic_ang 394.13

PM7_Electron_Affinity_ev 1.581

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 7.588

PM7_Global_Hardness_ev 3.794

PM7_Global_Softness_ev 0.2635740643120717

PM7_Chemical_Potential_ev -5.375

PM7_Electronigativity_ev 5.375

PM7_Back_Donation_Energy_ev -0.9485

PM7_Electrophilicity_ev 3.807409725882973

OPENEYE_Name (2~{S},6~{R})-4-(4-nitro-1-naphthyl)-4-azatricyclo[5.2.2.0^{2,6}]undecane-3,5-dione

SMILES c1ccc2c(c1)c(ccc2[N+](=O)[O-])N3C(=O)C4C(C3=O)C5CCC4CC5

Canonical_SMILES O=C1[C@@H]2[C@@H]3CC[C@H]([C@@H]2C(=O)N1c1ccc(c2c1cccc2)[N](=O)O)CC3

InChI 1/C20H18N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-4,9-12,17-18H,5-8H2

InChI_3D 1S/C20H19N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-4,9-12,17-18H,5-8H2,(H,25,26)/t11-,12+,17-,18+

AuxInfo 1/0/N:1,2,3,4,13,14,15,16,5,6,19,20,7,8,9,10,17,18,11,12,21,22,24,25,23,26/E:(5,6,7,8)(11,12)(17,18)(19,20)(23,24)(25,26)/CRV:22.5/rA:44cCCCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;;;;s13;;s15;s11;s12s17;s13s15s17;s14s16s18;s9s11s12;s10;s22;d11;d12;d22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:1.5096,2.5975,0;2.5153,2.5934,0;1.0082,1.7317,0;3.0195,1.7234,0;1.4975,-.8773,0;2.5032,-.8801,0;1.5024,.8604,0;2.5081,.8576,0;1,-.0042,0;3.0113,-.0099,0;-.8332,-1.1366,0;-.8235,1.1435,0;-2.6245,-.7308,0;-2.5963,.6724,0;-4.5876,-.6954,0;-4.5876,.7077,0;-2.1716,-.6954,0;-2.1656,.7139,0;-3.3766,-1.3899,0;-3.3766,1.4165,0;;4.0113,-.0113,0;4.5125,.854,0;-.5282,-2.089,0;-.5104,2.0932,0;4.51,-.8781,0;1.2607,3.0312,0;2.7658,3.0261,0;.5082,1.7339,0;3.5195,1.7214,0;1.2457,-1.3092,0;2.7515,-1.3141,0;-2.1373,-.6185,0;-2.3967,-1.1759,0;-2.3503,1.1077,0;-2.1141,.5403,0;-4.7577,-1.1656,0;-5.0801,-.6091,0;-5.0798,.6199,0;-4.7605,1.1769,0;-2.1206,-1.1928,0;-1.7624,.4183,0;-3.3761,-1.8899,0;-3.3776,1.9165,0;

Duplicates DB04709_t0;DB04709_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04709_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04709_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04709_t0.sdf

Formula	C₂₀H₁₈N₂O₄
MW	350.37
InChIKey	DEJXHCDDTLTVNB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	4.1532
PSA	87.04
MR	100.846
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.81075
PM7_Total_Energy_ev	-4250.4327
PM7_Electronic_Energy_ev	-34232.81301
PM7_Dipole_Debye	7.54841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-1.581
PM7_COSMO_Area_square_ang	328.74
PM7_COSMO_Volue_cubic_ang	394.13
PM7_Electron_Affinity_ev	1.581
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	7.588
PM7_Global_Hardness_ev	3.794
PM7_Global_Softness_ev	0.2635740643120717
PM7_Chemical_Potential_ev	-5.375
PM7_Electronigativity_ev	5.375
PM7_Back_Donation_Energy_ev	-0.9485
PM7_Electrophilicity_ev	3.807409725882973
OPENEYE_Name	(2~{S},6~{R})-4-(4-nitro-1-naphthyl)-4-azatricyclo[5.2.2.0^{2,6}]undecane-3,5-dione
SMILES	c1ccc2c(c1)c(ccc2[N+](=O)[O-])N3C(=O)C4C(C3=O)C5CCC4CC5
Canonical_SMILES	O=C1[C@@H]2[C@@H]3CC[C@H]([C@@H]2C(=O)N1c1ccc(c2c1cccc2)[N](=O)O)CC3
InChI	1/C20H18N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-4,9-12,17-18H,5-8H2
InChI_3D	1S/C20H19N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-4,9-12,17-18H,5-8H2,(H,25,26)/t11-,12+,17-,18+
AuxInfo	1/0/N:1,2,3,4,13,14,15,16,5,6,19,20,7,8,9,10,17,18,11,12,21,22,24,25,23,26/E:(5,6,7,8)(11,12)(17,18)(19,20)(23,24)(25,26)/CRV:22.5/rA:44cCCCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;;;;s13;;s15;s11;s12s17;s13s15s17;s14s16s18;s9s11s12;s10;s22;d11;d12;d22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:1.5096,2.5975,0;2.5153,2.5934,0;1.0082,1.7317,0;3.0195,1.7234,0;1.4975,-.8773,0;2.5032,-.8801,0;1.5024,.8604,0;2.5081,.8576,0;1,-.0042,0;3.0113,-.0099,0;-.8332,-1.1366,0;-.8235,1.1435,0;-2.6245,-.7308,0;-2.5963,.6724,0;-4.5876,-.6954,0;-4.5876,.7077,0;-2.1716,-.6954,0;-2.1656,.7139,0;-3.3766,-1.3899,0;-3.3766,1.4165,0;;4.0113,-.0113,0;4.5125,.854,0;-.5282,-2.089,0;-.5104,2.0932,0;4.51,-.8781,0;1.2607,3.0312,0;2.7658,3.0261,0;.5082,1.7339,0;3.5195,1.7214,0;1.2457,-1.3092,0;2.7515,-1.3141,0;-2.1373,-.6185,0;-2.3967,-1.1759,0;-2.3503,1.1077,0;-2.1141,.5403,0;-4.7577,-1.1656,0;-5.0801,-.6091,0;-5.0798,.6199,0;-4.7605,1.1769,0;-2.1206,-1.1928,0;-1.7624,.4183,0;-3.3761,-1.8899,0;-3.3776,1.9165,0;
Duplicates	DB04709_t0;DB04709_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04709_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04709_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04709_t0.sdf