CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43295 (13222)

Formula C₈H₉N

MW 119.17

InChIKey LPAGFVYQRIESJQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 1.7926

PSA 12.03

MR 41.5347

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.78277

PM7_Total_Energy_ev -1289.97952

PM7_Electronic_Energy_ev -6469.76934

PM7_Dipole_Debye 1.92779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.135

PM7_LUMO_Energy_ev 0.392

PM7_COSMO_Area_square_ang 157.01

PM7_COSMO_Volue_cubic_ang 151.93

PM7_Electron_Affinity_ev -0.392

PM7_Ionization_Energy_ev 8.135

PM7_Energy_Gap_ev 8.527

PM7_Global_Hardness_ev 4.2635

PM7_Global_Softness_ev 0.23454907939486339

PM7_Chemical_Potential_ev -3.8715

PM7_Electronigativity_ev 3.8715

PM7_Back_Donation_Energy_ev -1.065875

PM7_Electrophilicity_ev 1.757770874868066

OPENEYE_Name indoline

SMILES c1ccc2c(c1)CCN2

Canonical_SMILES c1ccc2c(c1)NCC2

InChI 1/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2

InChI_3D 1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,9/rA:18nCCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s6s8;s1;s2;s3;s4;s7;s7;s8;s8;s9;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;2.8483,1.7924,0;

Duplicates ChEBI43295

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43295.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43295.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43295.sdf

Formula	C₈H₉N
MW	119.17
InChIKey	LPAGFVYQRIESJQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	1.7926
PSA	12.03
MR	41.5347
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.78277
PM7_Total_Energy_ev	-1289.97952
PM7_Electronic_Energy_ev	-6469.76934
PM7_Dipole_Debye	1.92779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.135
PM7_LUMO_Energy_ev	0.392
PM7_COSMO_Area_square_ang	157.01
PM7_COSMO_Volue_cubic_ang	151.93
PM7_Electron_Affinity_ev	-0.392
PM7_Ionization_Energy_ev	8.135
PM7_Energy_Gap_ev	8.527
PM7_Global_Hardness_ev	4.2635
PM7_Global_Softness_ev	0.23454907939486339
PM7_Chemical_Potential_ev	-3.8715
PM7_Electronigativity_ev	3.8715
PM7_Back_Donation_Energy_ev	-1.065875
PM7_Electrophilicity_ev	1.757770874868066
OPENEYE_Name	indoline
SMILES	c1ccc2c(c1)CCN2
Canonical_SMILES	c1ccc2c(c1)NCC2
InChI	1/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2
InChI_3D	1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,9/rA:18nCCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s6s8;s1;s2;s3;s4;s7;s7;s8;s8;s9;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;2.8483,1.7924,0;
Duplicates	ChEBI43295
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43295.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43295.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43295.sdf