CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03626 (3907)

Formula C₁₈H₁₇NO₄

MW 311.34

InChIKey JRPJCFILHCLEJI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 2.8218

PSA 57.53

MR 85.332

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.94644

PM7_Total_Energy_ev -3805.92166

PM7_Electronic_Energy_ev -27543.57085

PM7_Dipole_Debye 3.36883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.975

PM7_LUMO_Energy_ev -1.495

PM7_COSMO_Area_square_ang 328.24

PM7_COSMO_Volue_cubic_ang 364.64

PM7_Electron_Affinity_ev 1.495

PM7_Ionization_Energy_ev 8.975

PM7_Energy_Gap_ev 7.48

PM7_Global_Hardness_ev 3.74

PM7_Global_Softness_ev 0.26737967914438504

PM7_Chemical_Potential_ev -5.235

PM7_Electronigativity_ev 5.235

PM7_Back_Donation_Energy_ev -0.935

PM7_Electrophilicity_ev 3.6638001336898394

OPENEYE_Name 5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione

SMILES c1ccc(cc1)OCc2c3c(n(c2C)C)C(=O)C=C(C3=O)OC

Canonical_SMILES COC1=CC(=O)c2c(C1=O)c(COc1ccccc1)c(n2C)C

InChI 1/C18H17NO4/c1-11-13(10-23-12-7-5-4-6-8-12)16-17(19(11)2)14(20)9-15(22-3)18(16)21/h4-9H,10H2,1-3H3

InChI_3D 1S/C18H17NO4/c1-11-13(10-23-12-7-5-4-6-8-12)16-17(19(11)2)14(20)9-15(22-3)18(16)21/h4-9H,10H2,1-3H3

AuxInfo 1/0/N:15,16,17,1,2,3,4,5,11,18,10,8,7,13,14,6,9,12,19,21,20,23,22/E:(5,6)(7,8)/rA:40nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;;s6;s9s11;d11s12;s10;;;s7;s9s10s16;d12;d13;s8s18;s14s17;s1;s2;s3;s4;s5;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:1.2973,-4.4517,0;.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;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;.8675,-1.4978,0;.868,2.5138,0;3.3117,-2.2146,0;-.8653,-.5013,0;.9627,-4.8233,0;.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 DB03626

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03626.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03626.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03626.sdf

Formula	C₁₈H₁₇NO₄
MW	311.34
InChIKey	JRPJCFILHCLEJI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	2.8218
PSA	57.53
MR	85.332
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.94644
PM7_Total_Energy_ev	-3805.92166
PM7_Electronic_Energy_ev	-27543.57085
PM7_Dipole_Debye	3.36883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.975
PM7_LUMO_Energy_ev	-1.495
PM7_COSMO_Area_square_ang	328.24
PM7_COSMO_Volue_cubic_ang	364.64
PM7_Electron_Affinity_ev	1.495
PM7_Ionization_Energy_ev	8.975
PM7_Energy_Gap_ev	7.48
PM7_Global_Hardness_ev	3.74
PM7_Global_Softness_ev	0.26737967914438504
PM7_Chemical_Potential_ev	-5.235
PM7_Electronigativity_ev	5.235
PM7_Back_Donation_Energy_ev	-0.935
PM7_Electrophilicity_ev	3.6638001336898394
OPENEYE_Name	5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione
SMILES	c1ccc(cc1)OCc2c3c(n(c2C)C)C(=O)C=C(C3=O)OC
Canonical_SMILES	COC1=CC(=O)c2c(C1=O)c(COc1ccccc1)c(n2C)C
InChI	1/C18H17NO4/c1-11-13(10-23-12-7-5-4-6-8-12)16-17(19(11)2)14(20)9-15(22-3)18(16)21/h4-9H,10H2,1-3H3
InChI_3D	1S/C18H17NO4/c1-11-13(10-23-12-7-5-4-6-8-12)16-17(19(11)2)14(20)9-15(22-3)18(16)21/h4-9H,10H2,1-3H3
AuxInfo	1/0/N:15,16,17,1,2,3,4,5,11,18,10,8,7,13,14,6,9,12,19,21,20,23,22/E:(5,6)(7,8)/rA:40nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;;s6;s9s11;d11s12;s10;;;s7;s9s10s16;d12;d13;s8s18;s14s17;s1;s2;s3;s4;s5;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:1.2973,-4.4517,0;.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;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;.8675,-1.4978,0;.868,2.5138,0;3.3117,-2.2146,0;-.8653,-.5013,0;.9627,-4.8233,0;.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	DB03626
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03626.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03626.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03626.sdf