CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194927 (108114)

Formula C₁₀H₉NO₂

MW 175.19

InChIKey DRYBMFJLYYEOBZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 1.9545

PSA 42.09

MR 49.5782

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.02946

PM7_Total_Energy_ev -2126.0476

PM7_Electronic_Energy_ev -11277.56702

PM7_Dipole_Debye 3.47353

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.815

PM7_LUMO_Energy_ev -0.508

PM7_COSMO_Area_square_ang 203.68

PM7_COSMO_Volue_cubic_ang 204.65

PM7_Electron_Affinity_ev 0.508

PM7_Ionization_Energy_ev 8.815

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.6615

PM7_Electronigativity_ev 4.6615

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 2.6158158480799325

OPENEYE_Name methyl 1~{H}-indole-5-carboxylate

SMILES c1cc2c(cc[nH]2)cc1C(=O)OC

Canonical_SMILES COC(=O)c1ccc2c(c1)cc[nH]2

InChI 1/C10H9NO2/c1-13-10(12)8-2-3-9-7(6-8)4-5-11-9/h2-6,11H,1H3

InChI_3D 1S/C10H9NO2/c1-13-10(12)8-2-3-9-7(6-8)4-5-11-9/h2-6,11H,1H3

AuxInfo 1/0/N:10,1,2,3,5,4,6,7,8,9,11,12,13/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:d1;;;d3;s3s4;s1d4;s2d6;s7;;s5s8;d9;s9s10;s1;s2;s3;s4;s5;s10;s10;s10;s11;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-.8653,-.5013,0;-2.5974,-.5038,0;2.6938,1.3169,0;-.8639,-1.5013,0;-1.732,-.0025,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-2.848,-.0711,0;-2.3467,-.9364,0;-3.03,-.7544,0;2.8483,1.7924,0;

Duplicates ChEBI194927

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194927.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194927.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194927.sdf

Formula	C₁₀H₉NO₂
MW	175.19
InChIKey	DRYBMFJLYYEOBZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	1.9545
PSA	42.09
MR	49.5782
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.02946
PM7_Total_Energy_ev	-2126.0476
PM7_Electronic_Energy_ev	-11277.56702
PM7_Dipole_Debye	3.47353
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.815
PM7_LUMO_Energy_ev	-0.508
PM7_COSMO_Area_square_ang	203.68
PM7_COSMO_Volue_cubic_ang	204.65
PM7_Electron_Affinity_ev	0.508
PM7_Ionization_Energy_ev	8.815
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.6615
PM7_Electronigativity_ev	4.6615
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	2.6158158480799325
OPENEYE_Name	methyl 1~{H}-indole-5-carboxylate
SMILES	c1cc2c(cc[nH]2)cc1C(=O)OC
Canonical_SMILES	COC(=O)c1ccc2c(c1)cc[nH]2
InChI	1/C10H9NO2/c1-13-10(12)8-2-3-9-7(6-8)4-5-11-9/h2-6,11H,1H3
InChI_3D	1S/C10H9NO2/c1-13-10(12)8-2-3-9-7(6-8)4-5-11-9/h2-6,11H,1H3
AuxInfo	1/0/N:10,1,2,3,5,4,6,7,8,9,11,12,13/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:d1;;;d3;s3s4;s1d4;s2d6;s7;;s5s8;d9;s9s10;s1;s2;s3;s4;s5;s10;s10;s10;s11;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-.8653,-.5013,0;-2.5974,-.5038,0;2.6938,1.3169,0;-.8639,-1.5013,0;-1.732,-.0025,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-2.848,-.0711,0;-2.3467,-.9364,0;-3.03,-.7544,0;2.8483,1.7924,0;
Duplicates	ChEBI194927
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194927.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194927.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194927.sdf