CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194630 (107805)

Formula C₈H₇NO

MW 133.15

InChIKey GMOLCSICTCPZCU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.5962

PSA 39.16

MR 40.6184

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.99365

PM7_Total_Energy_ev -1557.55533

PM7_Electronic_Energy_ev -7452.74593

PM7_Dipole_Debye 1.67517

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.222

PM7_LUMO_Energy_ev -0.283

PM7_COSMO_Area_square_ang 161.94

PM7_COSMO_Volue_cubic_ang 158.67

PM7_Electron_Affinity_ev 0.283

PM7_Ionization_Energy_ev 8.222

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -4.2525

PM7_Electronigativity_ev 4.2525

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 2.277838046353445

OPENEYE_Name benzofuran-5-amine

SMILES c1cc2c(cco2)cc1N

Canonical_SMILES Nc1ccc2c(c1)cco2

InChI 1/C8H7NO/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5H,9H2

InChI_3D 1S/C8H7NO/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5H,9H2

AuxInfo 1/0/N:1,2,3,5,4,6,7,8,9,10/rA:17nCCCCCCCCNOHHHHHHH/rB:d1;;;d3;s3s4;s1d4;s2d6;s7;s5s8;s1;s2;s3;s4;s5;s9;s9;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-.8653,-.5013,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-.8646,-1.0013,0;-1.2987,-.2519,0;

Duplicates ChEBI194630

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194630.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194630.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194630.sdf

Formula	C₈H₇NO
MW	133.15
InChIKey	GMOLCSICTCPZCU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.5962
PSA	39.16
MR	40.6184
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.99365
PM7_Total_Energy_ev	-1557.55533
PM7_Electronic_Energy_ev	-7452.74593
PM7_Dipole_Debye	1.67517
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.222
PM7_LUMO_Energy_ev	-0.283
PM7_COSMO_Area_square_ang	161.94
PM7_COSMO_Volue_cubic_ang	158.67
PM7_Electron_Affinity_ev	0.283
PM7_Ionization_Energy_ev	8.222
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-4.2525
PM7_Electronigativity_ev	4.2525
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	2.277838046353445
OPENEYE_Name	benzofuran-5-amine
SMILES	c1cc2c(cco2)cc1N
Canonical_SMILES	Nc1ccc2c(c1)cco2
InChI	1/C8H7NO/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5H,9H2
InChI_3D	1S/C8H7NO/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5H,9H2
AuxInfo	1/0/N:1,2,3,5,4,6,7,8,9,10/rA:17nCCCCCCCCNOHHHHHHH/rB:d1;;;d3;s3s4;s1d4;s2d6;s7;s5s8;s1;s2;s3;s4;s5;s9;s9;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-.8653,-.5013,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-.8646,-1.0013,0;-1.2987,-.2519,0;
Duplicates	ChEBI194630
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194630.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194630.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194630.sdf