CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17640 (6518)

Formula C₁₁H₈NO₃

MW 202.19

InChIKey RSTKLPZEZYGQPY-OEMCHFSJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 1.3641

PSA 70.16

MR 54.8505

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.02294

PM7_Total_Energy_ev -2532.28774

PM7_Electronic_Energy_ev -13731.42662

PM7_Dipole_Debye 18.16036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.557

PM7_LUMO_Energy_ev 2.242

PM7_COSMO_Area_square_ang 222

PM7_COSMO_Volue_cubic_ang 231.94

PM7_Electron_Affinity_ev -2.242

PM7_Ionization_Energy_ev 4.557

PM7_Energy_Gap_ev 6.799

PM7_Global_Hardness_ev 3.3995

PM7_Global_Softness_ev 0.29416090601559053

PM7_Chemical_Potential_ev -1.1575

PM7_Electronigativity_ev 1.1575

PM7_Back_Donation_Energy_ev -0.849875

PM7_Electrophilicity_ev 0.1970593101926754

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

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

Canonical_SMILES OC(=O)C(=O)Cc1c[nH]c2c1cccc2

InChI 1/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)/p-1/fC11H8NO3/q-1

InChI_3D 1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,11,5,7,6,8,9,10,12,14,13,15/E:(14,15)/F:m/E:m/rA:23nCCCCCCCCCCCNO-OOHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;s7s9;s5s8;s10;d9;d10;s1;s2;s3;s4;s5;s11;s11;s12;/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;2.6426,-2.9578,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.9515,-3.9088,0;4.2899,-2.4226,0;1.6644,-2.7498,0;-.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 ChEBI17640

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17640.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17640.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17640.sdf

Formula	C₁₁H₈NO₃
MW	202.19
InChIKey	RSTKLPZEZYGQPY-OEMCHFSJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	1.3641
PSA	70.16
MR	54.8505
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.02294
PM7_Total_Energy_ev	-2532.28774
PM7_Electronic_Energy_ev	-13731.42662
PM7_Dipole_Debye	18.16036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.557
PM7_LUMO_Energy_ev	2.242
PM7_COSMO_Area_square_ang	222
PM7_COSMO_Volue_cubic_ang	231.94
PM7_Electron_Affinity_ev	-2.242
PM7_Ionization_Energy_ev	4.557
PM7_Energy_Gap_ev	6.799
PM7_Global_Hardness_ev	3.3995
PM7_Global_Softness_ev	0.29416090601559053
PM7_Chemical_Potential_ev	-1.1575
PM7_Electronigativity_ev	1.1575
PM7_Back_Donation_Energy_ev	-0.849875
PM7_Electrophilicity_ev	0.1970593101926754
OPENEYE_Name	3-(1~{H}-indol-3-yl)-2-oxo-propanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)[O-]
Canonical_SMILES	OC(=O)C(=O)Cc1c[nH]c2c1cccc2
InChI	1/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)/p-1/fC11H8NO3/q-1
InChI_3D	1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,11,5,7,6,8,9,10,12,14,13,15/E:(14,15)/F:m/E:m/rA:23nCCCCCCCCCCCNO-OOHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;s7s9;s5s8;s10;d9;d10;s1;s2;s3;s4;s5;s11;s11;s12;/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;2.6426,-2.9578,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.9515,-3.9088,0;4.2899,-2.4226,0;1.6644,-2.7498,0;-.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	ChEBI17640
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17640.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17640.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17640.sdf