CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27823 (7854)

Formula C₁₀H₉NO₃

MW 191.19

InChIKey DUUGKQCEGZLZNO-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP 1.5006

PSA 73.32

MR 51.8665

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.18959

PM7_Total_Energy_ev -2421.83207

PM7_Electronic_Energy_ev -13067.8101

PM7_Dipole_Debye 3.18688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.536

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 210.4

PM7_COSMO_Volue_cubic_ang 217.48

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 8.536

PM7_Energy_Gap_ev 8.128

PM7_Global_Hardness_ev 4.064

PM7_Global_Softness_ev 0.24606299212598426

PM7_Chemical_Potential_ev -4.472

PM7_Electronigativity_ev 4.472

PM7_Back_Donation_Energy_ev -1.016

PM7_Electrophilicity_ev 2.46048031496063

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

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

Canonical_SMILES OC(=O)Cc1c[nH]c2c1cc(O)cc2

InChI 1/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)/f/h13H

InChI_3D 1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)

AuxInfo 1/1/N:2,1,10,3,4,6,8,5,7,9,11,13,12,14/E:(13,14)/F:2,1,10,3,4,6,8,5,7,9,11,13,14,12/rA:23nCCCCCCCCCCNOOOHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6s9;s4s7;d9;s8;s9;s1;s2;s3;s4;s10;s10;s11;s13;s14;/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;4.2899,-2.4226,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;-.8646,-1.0013,0;4.4444,-2.8981,0;

Duplicates ChEBI27823

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27823.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27823.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27823.sdf

Formula	C₁₀H₉NO₃
MW	191.19
InChIKey	DUUGKQCEGZLZNO-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	1.5006
PSA	73.32
MR	51.8665
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.18959
PM7_Total_Energy_ev	-2421.83207
PM7_Electronic_Energy_ev	-13067.8101
PM7_Dipole_Debye	3.18688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.536
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	210.4
PM7_COSMO_Volue_cubic_ang	217.48
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	8.536
PM7_Energy_Gap_ev	8.128
PM7_Global_Hardness_ev	4.064
PM7_Global_Softness_ev	0.24606299212598426
PM7_Chemical_Potential_ev	-4.472
PM7_Electronigativity_ev	4.472
PM7_Back_Donation_Energy_ev	-1.016
PM7_Electrophilicity_ev	2.46048031496063
OPENEYE_Name	2-(5-hydroxy-1~{H}-indol-3-yl)acetic acid
SMILES	c1cc(cc2c1[nH]cc2CC(=O)O)O
Canonical_SMILES	OC(=O)Cc1c[nH]c2c1cc(O)cc2
InChI	1/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)/f/h13H
InChI_3D	1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
AuxInfo	1/1/N:2,1,10,3,4,6,8,5,7,9,11,13,12,14/E:(13,14)/F:2,1,10,3,4,6,8,5,7,9,11,13,14,12/rA:23nCCCCCCCCCCNOOOHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6s9;s4s7;d9;s8;s9;s1;s2;s3;s4;s10;s10;s11;s13;s14;/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;4.2899,-2.4226,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;-.8646,-1.0013,0;4.4444,-2.8981,0;
Duplicates	ChEBI27823
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27823.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27823.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27823.sdf