CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50157 (14341)

Formula C₁₀H₉NO₂

MW 175.19

InChIKey OBFAPCIUSYHFIE-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 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 1.6149

PSA 53.09

MR 50.2947

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.91851

PM7_Total_Energy_ev -2125.71793

PM7_Electronic_Energy_ev -11392.75188

PM7_Dipole_Debye 4.26623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.352

PM7_LUMO_Energy_ev -0.264

PM7_COSMO_Area_square_ang 200.13

PM7_COSMO_Volue_cubic_ang 205.7

PM7_Electron_Affinity_ev 0.264

PM7_Ionization_Energy_ev 8.352

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -4.308

PM7_Electronigativity_ev 4.308

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 2.2946172106824925

OPENEYE_Name 2-(5-hydroxy-1~{H}-indol-3-yl)acetaldehyde

SMILES c1cc(cc2c1[nH]cc2CC=O)O

Canonical_SMILES O=CCc1c[nH]c2c1cc(O)cc2

InChI 1/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2

InChI_3D 1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2

AuxInfo 1/0/N:2,1,10,9,3,4,6,8,5,7,11,12,13/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6s9;s4s7;d9;s8;s1;s2;s3;s4;s9;s10;s10;s11;s13;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.3117,-2.2146,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6426,-2.9578,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.8008,-2.3186,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;-.8646,-1.0013,0;

Duplicates ChEBI50157

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50157.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50157.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50157.sdf

Formula	C₁₀H₉NO₂
MW	175.19
InChIKey	OBFAPCIUSYHFIE-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	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	1.6149
PSA	53.09
MR	50.2947
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.91851
PM7_Total_Energy_ev	-2125.71793
PM7_Electronic_Energy_ev	-11392.75188
PM7_Dipole_Debye	4.26623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.352
PM7_LUMO_Energy_ev	-0.264
PM7_COSMO_Area_square_ang	200.13
PM7_COSMO_Volue_cubic_ang	205.7
PM7_Electron_Affinity_ev	0.264
PM7_Ionization_Energy_ev	8.352
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-4.308
PM7_Electronigativity_ev	4.308
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	2.2946172106824925
OPENEYE_Name	2-(5-hydroxy-1~{H}-indol-3-yl)acetaldehyde
SMILES	c1cc(cc2c1[nH]cc2CC=O)O
Canonical_SMILES	O=CCc1c[nH]c2c1cc(O)cc2
InChI	1/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2
InChI_3D	1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2
AuxInfo	1/0/N:2,1,10,9,3,4,6,8,5,7,11,12,13/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6s9;s4s7;d9;s8;s1;s2;s3;s4;s9;s10;s10;s11;s13;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.3117,-2.2146,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6426,-2.9578,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.8008,-2.3186,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;-.8646,-1.0013,0;
Duplicates	ChEBI50157
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50157.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50157.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50157.sdf