CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109606 (10333)

Formula C₁₀H₁₁NO₂

MW 177.2

InChIKey QODBZRNBPUPLEZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.1851

PSA 34.25

MR 51.2827

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.18816

PM7_Total_Energy_ev -2152.16443

PM7_Electronic_Energy_ev -12108.28251

PM7_Dipole_Debye 1.75333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -0.204

PM7_COSMO_Area_square_ang 205.79

PM7_COSMO_Volue_cubic_ang 213.51

PM7_Electron_Affinity_ev 0.204

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -4.337

PM7_Electronigativity_ev 4.337

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 2.275534599564481

OPENEYE_Name 5,6-dimethoxy-1~{H}-indole

SMILES c1c[nH]c2c1cc(c(c2)OC)OC

Canonical_SMILES COc1cc2[nH]ccc2cc1OC

InChI 1/C10H11NO2/c1-12-9-5-7-3-4-11-8(7)6-10(9)13-2/h3-6,11H,1-2H3

InChI_3D 1S/C10H11NO2/c1-12-9-5-7-3-4-11-8(7)6-10(9)13-2/h3-6,11H,1-2H3

AuxInfo 1/0/N:9,10,1,4,2,3,5,6,7,8,11,12,13/rA:24nCCCCCCCCCCNOOHHHHHHHHHHH/rB:;;d1;s1d2;d3s5;s2;s3d7;;;s4s6;s7s9;s8s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;/rC:2.6938,-.3125,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;-1.732,-.0025,0;-.8705,2.5032,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;2.8483,-.788,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.3705,2.5047,0;-1.3704,2.5018,0;-.8719,3.0032,0;2.8483,1.7924,0;

Duplicates CHEMBL109606

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109606.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109606.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109606.sdf

Formula	C₁₀H₁₁NO₂
MW	177.2
InChIKey	QODBZRNBPUPLEZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.1851
PSA	34.25
MR	51.2827
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.18816
PM7_Total_Energy_ev	-2152.16443
PM7_Electronic_Energy_ev	-12108.28251
PM7_Dipole_Debye	1.75333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-0.204
PM7_COSMO_Area_square_ang	205.79
PM7_COSMO_Volue_cubic_ang	213.51
PM7_Electron_Affinity_ev	0.204
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-4.337
PM7_Electronigativity_ev	4.337
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	2.275534599564481
OPENEYE_Name	5,6-dimethoxy-1~{H}-indole
SMILES	c1c[nH]c2c1cc(c(c2)OC)OC
Canonical_SMILES	COc1cc2[nH]ccc2cc1OC
InChI	1/C10H11NO2/c1-12-9-5-7-3-4-11-8(7)6-10(9)13-2/h3-6,11H,1-2H3
InChI_3D	1S/C10H11NO2/c1-12-9-5-7-3-4-11-8(7)6-10(9)13-2/h3-6,11H,1-2H3
AuxInfo	1/0/N:9,10,1,4,2,3,5,6,7,8,11,12,13/rA:24nCCCCCCCCCCNOOHHHHHHHHHHH/rB:;;d1;s1d2;d3s5;s2;s3d7;;;s4s6;s7s9;s8s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;/rC:2.6938,-.3125,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;-1.732,-.0025,0;-.8705,2.5032,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;2.8483,-.788,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.3705,2.5047,0;-1.3704,2.5018,0;-.8719,3.0032,0;2.8483,1.7924,0;
Duplicates	CHEMBL109606
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109606.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109606.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109606.sdf