CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30854 (8977)

Formula C₁₀H₈NO₂

MW 174.18

InChIKey SEOVTRFCIGRIMH-ZRFWDMTCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 1.795

PSA 53.09

MR 49.8435

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.77696

PM7_Total_Energy_ev -2114.34519

PM7_Electronic_Energy_ev -11128.82981

PM7_Dipole_Debye 13.97579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.342

PM7_LUMO_Energy_ev 2.889

PM7_COSMO_Area_square_ang 197.66

PM7_COSMO_Volue_cubic_ang 204.3

PM7_Electron_Affinity_ev -2.889

PM7_Ionization_Energy_ev 4.342

PM7_Energy_Gap_ev 7.231

PM7_Global_Hardness_ev 3.6155

PM7_Global_Softness_ev 0.27658691743880515

PM7_Chemical_Potential_ev -0.7265

PM7_Electronigativity_ev 0.7265

PM7_Back_Donation_Energy_ev -0.903875

PM7_Electrophilicity_ev 0.0729915986723828

OPENEYE_Name 2-(1~{H}-indol-3-yl)acetate

SMILES c1ccc2c(c1)c(c[nH]2)CC(=O)[O-]

Canonical_SMILES OC(=O)Cc1c[nH]c2c1cccc2

InChI 1/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/p-1/fC10H8NO2/q-1

InChI_3D 1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)

AuxInfo 1/1/N:1,2,3,4,10,5,7,6,8,9,11,12,13/E:(12,13)/F:m/E:m/rA:21nCCCCCCCCCCNO-OHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7s9;s5s8;s9;d9;s1;s2;s3;s4;s5;s10;s10;s11;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;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;4.2899,-2.4226,0;2.6426,-2.9578,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;

Duplicates ChEBI30854

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30854.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30854.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30854.sdf

Formula	C₁₀H₈NO₂
MW	174.18
InChIKey	SEOVTRFCIGRIMH-ZRFWDMTCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	1.795
PSA	53.09
MR	49.8435
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.77696
PM7_Total_Energy_ev	-2114.34519
PM7_Electronic_Energy_ev	-11128.82981
PM7_Dipole_Debye	13.97579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.342
PM7_LUMO_Energy_ev	2.889
PM7_COSMO_Area_square_ang	197.66
PM7_COSMO_Volue_cubic_ang	204.3
PM7_Electron_Affinity_ev	-2.889
PM7_Ionization_Energy_ev	4.342
PM7_Energy_Gap_ev	7.231
PM7_Global_Hardness_ev	3.6155
PM7_Global_Softness_ev	0.27658691743880515
PM7_Chemical_Potential_ev	-0.7265
PM7_Electronigativity_ev	0.7265
PM7_Back_Donation_Energy_ev	-0.903875
PM7_Electrophilicity_ev	0.0729915986723828
OPENEYE_Name	2-(1~{H}-indol-3-yl)acetate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(=O)[O-]
Canonical_SMILES	OC(=O)Cc1c[nH]c2c1cccc2
InChI	1/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/p-1/fC10H8NO2/q-1
InChI_3D	1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,10,5,7,6,8,9,11,12,13/E:(12,13)/F:m/E:m/rA:21nCCCCCCCCCCNO-OHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7s9;s5s8;s9;d9;s1;s2;s3;s4;s5;s10;s10;s11;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;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;4.2899,-2.4226,0;2.6426,-2.9578,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;
Duplicates	ChEBI30854
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30854.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30854.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30854.sdf