CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112359 (13540)

Formula C₁₅H₁₉NO₄

MW 277.32

InChIKey HKDQOOWGMMEZEA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 1.9982

PSA 68.53

MR 74.9018

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.64606

PM7_Total_Energy_ev -3465.62298

PM7_Electronic_Energy_ev -24883.36227

PM7_Dipole_Debye 5.10115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev -1.492

PM7_COSMO_Area_square_ang 295.57

PM7_COSMO_Volue_cubic_ang 332.95

PM7_Electron_Affinity_ev 1.492

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -5.4325

PM7_Electronigativity_ev 5.4325

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 3.7447095863469104

OPENEYE_Name 3-(hydroxymethyl)-5-methoxy-2,6-dimethyl-1-propyl-indole-4,7-dione

SMILES c12c(c(n(c1C(=O)C(=C(C2=O)OC)C)CCC)C)CO

Canonical_SMILES CCCn1c2C(=O)C(=C(C(=O)c2c(c1C)CO)OC)C

InChI 1/C15H19NO4/c1-5-6-16-9(3)10(7-17)11-12(16)13(18)8(2)15(20-4)14(11)19/h17H,5-7H2,1-4H3

InChI_3D 1S/C15H19NO4/c1-5-6-16-9(3)10(7-17)11-12(16)13(18)8(2)15(20-4)14(11)19/h17H,5-7H2,1-4H3

AuxInfo 1/0/N:11,10,9,12,14,15,13,7,4,2,1,3,6,5,8,16,19,18,17,20/rA:39nCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s1;s3;s6;s5d7;s4;s7;;;s2;s11;s14;s3s4s15;d5;d6;s13;s8s12;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s19;/rC:1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;;4.2858,.5024,0;-.8675,1.5032,0;3.6208,4.1701,0;-2.381,-.3784,0;3.0028,-1.2636,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;.8675,-1.4978,0;.868,2.5138,0;3.3117,-2.2146,0;-1.5143,-.8772,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-.6188,1.937,0;-1.1162,1.0695,0;-1.3012,1.752,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;-2.6304,-.8118,0;-2.8144,-.1291,0;-2.1317,.0549,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;3.8008,-2.3186,0;

Duplicates CHEMBL112359

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112359.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112359.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112359.sdf

Formula	C₁₅H₁₉NO₄
MW	277.32
InChIKey	HKDQOOWGMMEZEA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	1.9982
PSA	68.53
MR	74.9018
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.64606
PM7_Total_Energy_ev	-3465.62298
PM7_Electronic_Energy_ev	-24883.36227
PM7_Dipole_Debye	5.10115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	-1.492
PM7_COSMO_Area_square_ang	295.57
PM7_COSMO_Volue_cubic_ang	332.95
PM7_Electron_Affinity_ev	1.492
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-5.4325
PM7_Electronigativity_ev	5.4325
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	3.7447095863469104
OPENEYE_Name	3-(hydroxymethyl)-5-methoxy-2,6-dimethyl-1-propyl-indole-4,7-dione
SMILES	c12c(c(n(c1C(=O)C(=C(C2=O)OC)C)CCC)C)CO
Canonical_SMILES	CCCn1c2C(=O)C(=C(C(=O)c2c(c1C)CO)OC)C
InChI	1/C15H19NO4/c1-5-6-16-9(3)10(7-17)11-12(16)13(18)8(2)15(20-4)14(11)19/h17H,5-7H2,1-4H3
InChI_3D	1S/C15H19NO4/c1-5-6-16-9(3)10(7-17)11-12(16)13(18)8(2)15(20-4)14(11)19/h17H,5-7H2,1-4H3
AuxInfo	1/0/N:11,10,9,12,14,15,13,7,4,2,1,3,6,5,8,16,19,18,17,20/rA:39nCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s1;s3;s6;s5d7;s4;s7;;;s2;s11;s14;s3s4s15;d5;d6;s13;s8s12;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s19;/rC:1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;;4.2858,.5024,0;-.8675,1.5032,0;3.6208,4.1701,0;-2.381,-.3784,0;3.0028,-1.2636,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;.8675,-1.4978,0;.868,2.5138,0;3.3117,-2.2146,0;-1.5143,-.8772,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-.6188,1.937,0;-1.1162,1.0695,0;-1.3012,1.752,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;-2.6304,-.8118,0;-2.8144,-.1291,0;-2.1317,.0549,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;3.8008,-2.3186,0;
Duplicates	CHEMBL112359
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112359.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112359.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112359.sdf