CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184259 (98991)

Formula C₁₀H₁₀N₂O₂

MW 190.2

InChIKey PGXXGODNTPWQHZ-QMLCPYSLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP 1.6016

PSA 79.11

MR 53.0021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.92398

PM7_Total_Energy_ev -2326.49441

PM7_Electronic_Energy_ev -12993.50779

PM7_Dipole_Debye 4.34275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.576

PM7_LUMO_Energy_ev -0.361

PM7_COSMO_Area_square_ang 211.77

PM7_COSMO_Volue_cubic_ang 220.83

PM7_Electron_Affinity_ev 0.361

PM7_Ionization_Energy_ev 8.576

PM7_Energy_Gap_ev 8.215

PM7_Global_Hardness_ev 4.1075

PM7_Global_Softness_ev 0.24345709068776628

PM7_Chemical_Potential_ev -4.4685

PM7_Electronigativity_ev 4.4685

PM7_Back_Donation_Energy_ev -1.026875

PM7_Electrophilicity_ev 2.4306137857577603

OPENEYE_Name 2-(6-hydroxy-1~{H}-indol-3-yl)acetamide

SMILES c1cc(cc2c1c(c[nH]2)CC(=O)N)O

Canonical_SMILES NC(=O)Cc1c[nH]c2c1ccc(c2)O

InChI 1/C10H10N2O2/c11-10(14)3-6-5-12-9-4-7(13)1-2-8(6)9/h1-2,4-5,12-13H,3H2,(H2,11,14)/f/h11H2

InChI_3D 1S/C10H10N2O2/c11-10(14)3-6-5-12-9-4-7(13)1-2-8(6)9/h1-2,4-5,12-13H,3H2,(H2,11,14)

AuxInfo 1/1/N:2,1,10,3,4,6,8,5,7,9,12,11,14,13/F:m/rA:24nCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;;;s1;d4s5;s3d5;s2d3;;s6s9;s4s7;s9;d9;s8;s1;s2;s3;s4;s10;s10;s11;s12;s12;s14;/rC:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;3.3117,-2.2146,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.2899,-2.4226,0;2.6426,-2.9578,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;4.6245,-2.051,0;4.4444,-2.8981,0;-1.2998,1.252,0;

Duplicates ChEBI184259

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184259.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184259.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184259.sdf

Formula	C₁₀H₁₀N₂O₂
MW	190.2
InChIKey	PGXXGODNTPWQHZ-QMLCPYSLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	1.6016
PSA	79.11
MR	53.0021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.92398
PM7_Total_Energy_ev	-2326.49441
PM7_Electronic_Energy_ev	-12993.50779
PM7_Dipole_Debye	4.34275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.576
PM7_LUMO_Energy_ev	-0.361
PM7_COSMO_Area_square_ang	211.77
PM7_COSMO_Volue_cubic_ang	220.83
PM7_Electron_Affinity_ev	0.361
PM7_Ionization_Energy_ev	8.576
PM7_Energy_Gap_ev	8.215
PM7_Global_Hardness_ev	4.1075
PM7_Global_Softness_ev	0.24345709068776628
PM7_Chemical_Potential_ev	-4.4685
PM7_Electronigativity_ev	4.4685
PM7_Back_Donation_Energy_ev	-1.026875
PM7_Electrophilicity_ev	2.4306137857577603
OPENEYE_Name	2-(6-hydroxy-1~{H}-indol-3-yl)acetamide
SMILES	c1cc(cc2c1c(c[nH]2)CC(=O)N)O
Canonical_SMILES	NC(=O)Cc1c[nH]c2c1ccc(c2)O
InChI	1/C10H10N2O2/c11-10(14)3-6-5-12-9-4-7(13)1-2-8(6)9/h1-2,4-5,12-13H,3H2,(H2,11,14)/f/h11H2
InChI_3D	1S/C10H10N2O2/c11-10(14)3-6-5-12-9-4-7(13)1-2-8(6)9/h1-2,4-5,12-13H,3H2,(H2,11,14)
AuxInfo	1/1/N:2,1,10,3,4,6,8,5,7,9,12,11,14,13/F:m/rA:24nCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;;;s1;d4s5;s3d5;s2d3;;s6s9;s4s7;s9;d9;s8;s1;s2;s3;s4;s10;s10;s11;s12;s12;s14;/rC:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;3.3117,-2.2146,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.2899,-2.4226,0;2.6426,-2.9578,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;4.6245,-2.051,0;4.4444,-2.8981,0;-1.2998,1.252,0;
Duplicates	ChEBI184259
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184259.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184259.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184259.sdf