CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02400_t0 (2668)

Formula C₁₈H₁₆N₂O₆

MW 356.33

InChIKey IBLWSLZYYZHSRG-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 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 3.1446

PSA 107.19

MR 92.5735

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.3391

PM7_Total_Energy_ev -4566.39613

PM7_Electronic_Energy_ev -33072.03413

PM7_Dipole_Debye 6.64247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.778

PM7_LUMO_Energy_ev -1.736

PM7_COSMO_Area_square_ang 357.65

PM7_COSMO_Volue_cubic_ang 396.59

PM7_Electron_Affinity_ev 1.736

PM7_Ionization_Energy_ev 9.778

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -5.757

PM7_Electronigativity_ev 5.757

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 4.121244590897787

OPENEYE_Name 5-methoxy-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione

SMILES c1cc(ccc1[N+](=O)[O-])OCc2c3c(n(c2C)C)C(=O)C=C(C3=O)OC

Canonical_SMILES COC1=CC(=O)c2c(C1=O)c(COc1ccc(cc1)[N](=O)O)c(n2C)C

InChI 1/C18H16N2O6/c1-10-13(9-26-12-6-4-11(5-7-12)20(23)24)16-17(19(10)2)14(21)8-15(25-3)18(16)22/h4-8H,9H2,1-3H3

InChI_3D 1S/C18H17N2O6/c1-10-13(9-26-12-6-4-11(5-7-12)20(23)24)16-17(19(10)2)14(21)8-15(25-3)18(16)22/h4-8H,9H2,1-3H3,(H,23,24)

AuxInfo 1/0/N:15,16,17,1,2,3,4,11,18,10,7,8,6,13,14,5,9,12,19,20,23,22,21,24,26,25/E:(4,5)(6,7)(23,24)/CRV:20.5/rA:42nCCCCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s5;s9s11;d11s12;s10;;;s6;s9s10s16;s7;s20;d12;d13;d20;s8s18;s14s17;s1;s2;s3;s4;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:.9855,-3.5015,0;2.2748,-4.6625,0;1.6582,-2.7545,0;2.9475,-3.9155,0;1.736,-.0012,0;2.6938,-.3125,0;1.2973,-4.4517,0;2.6426,-2.9578,0;1.736,1.0058,0;3.2858,.5023,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;4.2858,.5024,0;3.0028,2.268,0;-.8639,-1.5013,0;3.0028,-1.2636,0;2.6938,1.3169,0;.6281,-5.1948,0;.9371,-6.1459,0;.8675,-1.4978,0;.868,2.5138,0;-.35,-4.9869,0;3.3117,-2.2146,0;-.8653,-.5013,0;.4963,-3.3982,0;2.4286,-5.1383,0;1.5023,-2.2795,0;3.4362,-4.021,0;-.4337,1.2545,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;

Duplicates DB02400_t0;DB02400_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02400_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02400_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02400_t0.sdf

Formula	C₁₈H₁₆N₂O₆
MW	356.33
InChIKey	IBLWSLZYYZHSRG-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	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	3.1446
PSA	107.19
MR	92.5735
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.3391
PM7_Total_Energy_ev	-4566.39613
PM7_Electronic_Energy_ev	-33072.03413
PM7_Dipole_Debye	6.64247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.778
PM7_LUMO_Energy_ev	-1.736
PM7_COSMO_Area_square_ang	357.65
PM7_COSMO_Volue_cubic_ang	396.59
PM7_Electron_Affinity_ev	1.736
PM7_Ionization_Energy_ev	9.778
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-5.757
PM7_Electronigativity_ev	5.757
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	4.121244590897787
OPENEYE_Name	5-methoxy-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione
SMILES	c1cc(ccc1[N+](=O)[O-])OCc2c3c(n(c2C)C)C(=O)C=C(C3=O)OC
Canonical_SMILES	COC1=CC(=O)c2c(C1=O)c(COc1ccc(cc1)[N](=O)O)c(n2C)C
InChI	1/C18H16N2O6/c1-10-13(9-26-12-6-4-11(5-7-12)20(23)24)16-17(19(10)2)14(21)8-15(25-3)18(16)22/h4-8H,9H2,1-3H3
InChI_3D	1S/C18H17N2O6/c1-10-13(9-26-12-6-4-11(5-7-12)20(23)24)16-17(19(10)2)14(21)8-15(25-3)18(16)22/h4-8H,9H2,1-3H3,(H,23,24)
AuxInfo	1/0/N:15,16,17,1,2,3,4,11,18,10,7,8,6,13,14,5,9,12,19,20,23,22,21,24,26,25/E:(4,5)(6,7)(23,24)/CRV:20.5/rA:42nCCCCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s5;s9s11;d11s12;s10;;;s6;s9s10s16;s7;s20;d12;d13;d20;s8s18;s14s17;s1;s2;s3;s4;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:.9855,-3.5015,0;2.2748,-4.6625,0;1.6582,-2.7545,0;2.9475,-3.9155,0;1.736,-.0012,0;2.6938,-.3125,0;1.2973,-4.4517,0;2.6426,-2.9578,0;1.736,1.0058,0;3.2858,.5023,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;4.2858,.5024,0;3.0028,2.268,0;-.8639,-1.5013,0;3.0028,-1.2636,0;2.6938,1.3169,0;.6281,-5.1948,0;.9371,-6.1459,0;.8675,-1.4978,0;.868,2.5138,0;-.35,-4.9869,0;3.3117,-2.2146,0;-.8653,-.5013,0;.4963,-3.3982,0;2.4286,-5.1383,0;1.5023,-2.2795,0;3.4362,-4.021,0;-.4337,1.2545,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;
Duplicates	DB02400_t0;DB02400_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02400_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02400_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02400_t0.sdf