CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15802_p0_t1 (5188)

Formula C₁₁H₉N₂O₂

MW 201.2

InChIKey LKYWXXAVLLVJAS-FERFOGIMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 1.9145

PSA 76.94

MR 58.2412

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.0083

PM7_Total_Energy_ev -2436.41859

PM7_Electronic_Energy_ev -13757.87295

PM7_Dipole_Debye 14.6149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.921

PM7_LUMO_Energy_ev 2.475

PM7_COSMO_Area_square_ang 221.57

PM7_COSMO_Volue_cubic_ang 235.68

PM7_Electron_Affinity_ev -2.475

PM7_Ionization_Energy_ev 4.921

PM7_Energy_Gap_ev 7.396

PM7_Global_Hardness_ev 3.698

PM7_Global_Softness_ev 0.2704164413196322

PM7_Chemical_Potential_ev -1.223

PM7_Electronigativity_ev 1.223

PM7_Back_Donation_Energy_ev -0.9245

PM7_Electrophilicity_ev 0.2022348566792861

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

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

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

InChI 1/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/p-1/fC11H9N2O2/q-1

InChI_3D 1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/b12-9-

AuxInfo 1/1/N:1,2,3,4,11,5,7,6,9,8,10,12,13,14,15/E:(14,15)/F:m/E:m/rA:24nCCCCCCCCCCCNNO-OHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;s7s9;w9;s5s8;s10;d10;s1;s2;s3;s4;s5;s11;s11;s12;s13;/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;4.2899,-2.4226,0;2.6938,1.3169,0;2.9515,-3.9088,0;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;4.6245,-2.051,0;2.8483,1.7924,0;

Duplicates ChEBI15802_p0_t1;ChEBI15802_p7_t1;ChEBI57519_p0_t1;ChEBI57519_p7_t1;ChEBI59193_p7;ChEBI78216_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15802_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15802_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15802_p0_t1.sdf

Formula	C₁₁H₉N₂O₂
MW	201.2
InChIKey	LKYWXXAVLLVJAS-FERFOGIMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	1.9145
PSA	76.94
MR	58.2412
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.0083
PM7_Total_Energy_ev	-2436.41859
PM7_Electronic_Energy_ev	-13757.87295
PM7_Dipole_Debye	14.6149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.921
PM7_LUMO_Energy_ev	2.475
PM7_COSMO_Area_square_ang	221.57
PM7_COSMO_Volue_cubic_ang	235.68
PM7_Electron_Affinity_ev	-2.475
PM7_Ionization_Energy_ev	4.921
PM7_Energy_Gap_ev	7.396
PM7_Global_Hardness_ev	3.698
PM7_Global_Softness_ev	0.2704164413196322
PM7_Chemical_Potential_ev	-1.223
PM7_Electronigativity_ev	1.223
PM7_Back_Donation_Energy_ev	-0.9245
PM7_Electrophilicity_ev	0.2022348566792861
OPENEYE_Name	2-imino-3-(1~{H}-indol-3-yl)propanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(=N)C(=O)[O-]
Canonical_SMILES	OC(=O)C(=N)Cc1c[nH]c2c1cccc2
InChI	1/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/p-1/fC11H9N2O2/q-1
InChI_3D	1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/b12-9-
AuxInfo	1/1/N:1,2,3,4,11,5,7,6,9,8,10,12,13,14,15/E:(14,15)/F:m/E:m/rA:24nCCCCCCCCCCCNNO-OHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;s7s9;w9;s5s8;s10;d10;s1;s2;s3;s4;s5;s11;s11;s12;s13;/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;4.2899,-2.4226,0;2.6938,1.3169,0;2.9515,-3.9088,0;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;4.6245,-2.051,0;2.8483,1.7924,0;
Duplicates	ChEBI15802_p0_t1;ChEBI15802_p7_t1;ChEBI57519_p0_t1;ChEBI57519_p7_t1;ChEBI59193_p7;ChEBI78216_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15802_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15802_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15802_p0_t1.sdf