CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15363 (4909)

Formula C₁₀H₉NO₂

MW 175.19

InChIKey NNJXIAOPPYUVAX-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 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.007

PSA 42.23

MR 50.4515

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.10698

PM7_Total_Energy_ev -2126.03553

PM7_Electronic_Energy_ev -11521.37183

PM7_Dipole_Debye 3.29305

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.548

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 199.46

PM7_COSMO_Volue_cubic_ang 203.91

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 8.548

PM7_Energy_Gap_ev 7.98

PM7_Global_Hardness_ev 3.99

PM7_Global_Softness_ev 0.2506265664160401

PM7_Chemical_Potential_ev -4.558

PM7_Electronigativity_ev 4.558

PM7_Back_Donation_Energy_ev -0.9975

PM7_Electrophilicity_ev 2.6034290726817044

OPENEYE_Name 1-(3-hydroxyindol-1-yl)ethanone

SMILES c1ccc2c(c1)c(cn2C(=O)C)O

Canonical_SMILES Oc1cn(c2c1cccc2)C(=O)C

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

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

AuxInfo 1/0/N:10,1,2,3,4,5,9,6,7,8,11,12,13/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;;s9;s5s7s9;d9;s8;s1;s2;s3;s4;s5;s10;s10;s10;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.0028,2.268,0;3.981,2.4759,0;2.6938,1.3169,0;2.3337,3.0111,0;3.0028,-1.2636,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.0849,1.9868,0;3.877,2.965,0;4.47,2.5798,0;3.4918,-1.3676,0;

Duplicates ChEBI15363

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15363.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15363.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15363.sdf

Formula	C₁₀H₉NO₂
MW	175.19
InChIKey	NNJXIAOPPYUVAX-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	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.007
PSA	42.23
MR	50.4515
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.10698
PM7_Total_Energy_ev	-2126.03553
PM7_Electronic_Energy_ev	-11521.37183
PM7_Dipole_Debye	3.29305
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.548
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	199.46
PM7_COSMO_Volue_cubic_ang	203.91
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	8.548
PM7_Energy_Gap_ev	7.98
PM7_Global_Hardness_ev	3.99
PM7_Global_Softness_ev	0.2506265664160401
PM7_Chemical_Potential_ev	-4.558
PM7_Electronigativity_ev	4.558
PM7_Back_Donation_Energy_ev	-0.9975
PM7_Electrophilicity_ev	2.6034290726817044
OPENEYE_Name	1-(3-hydroxyindol-1-yl)ethanone
SMILES	c1ccc2c(c1)c(cn2C(=O)C)O
Canonical_SMILES	Oc1cn(c2c1cccc2)C(=O)C
InChI	1/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-6,13H,1H3
InChI_3D	1S/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-6,13H,1H3
AuxInfo	1/0/N:10,1,2,3,4,5,9,6,7,8,11,12,13/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;;s9;s5s7s9;d9;s8;s1;s2;s3;s4;s5;s10;s10;s10;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.0028,2.268,0;3.981,2.4759,0;2.6938,1.3169,0;2.3337,3.0111,0;3.0028,-1.2636,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.0849,1.9868,0;3.877,2.965,0;4.47,2.5798,0;3.4918,-1.3676,0;
Duplicates	ChEBI15363
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15363.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15363.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15363.sdf