CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194738_m2_p0 (107917)

Formula C₉H₁₁NO

MW 149.19

InChIKey WQXWNTPLZFVZNX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.7805

PSA 35.25

MR 43.4594

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.83514

PM7_Total_Energy_ev -1734.97434

PM7_Electronic_Energy_ev -9244.00947

PM7_Dipole_Debye 2.64634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.913

PM7_LUMO_Energy_ev -0.041

PM7_COSMO_Area_square_ang 185.84

PM7_COSMO_Volue_cubic_ang 186.31

PM7_Electron_Affinity_ev 0.041

PM7_Ionization_Energy_ev 8.913

PM7_Energy_Gap_ev 8.872

PM7_Global_Hardness_ev 4.436

PM7_Global_Softness_ev 0.2254283137962128

PM7_Chemical_Potential_ev -4.477

PM7_Electronigativity_ev 4.477

PM7_Back_Donation_Energy_ev -1.109

PM7_Electrophilicity_ev 2.259189472497746

OPENEYE_Name 2,3-dihydrobenzofuran-5-ylmethanamine

SMILES c1cc2c(cc1CN)CCO2

Canonical_SMILES NCc1ccc2c(c1)CCO2

InChI 1/C9H11NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5H,3-4,6,10H2

InChI_3D 1S/C9H11NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5H,3-4,6,10H2

AuxInfo 1/0/N:1,2,7,8,3,9,5,4,6,10,11/rA:22nCCCCCCCCCNOHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s7;s5;s9;s6s8;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.7299,-1.5025,0;-2.164,-.7531,0;

Duplicates ChEBI194738_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194738_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194738_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194738_m2_p0.sdf

Formula	C₉H₁₁NO
MW	149.19
InChIKey	WQXWNTPLZFVZNX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.7805
PSA	35.25
MR	43.4594
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.83514
PM7_Total_Energy_ev	-1734.97434
PM7_Electronic_Energy_ev	-9244.00947
PM7_Dipole_Debye	2.64634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.913
PM7_LUMO_Energy_ev	-0.041
PM7_COSMO_Area_square_ang	185.84
PM7_COSMO_Volue_cubic_ang	186.31
PM7_Electron_Affinity_ev	0.041
PM7_Ionization_Energy_ev	8.913
PM7_Energy_Gap_ev	8.872
PM7_Global_Hardness_ev	4.436
PM7_Global_Softness_ev	0.2254283137962128
PM7_Chemical_Potential_ev	-4.477
PM7_Electronigativity_ev	4.477
PM7_Back_Donation_Energy_ev	-1.109
PM7_Electrophilicity_ev	2.259189472497746
OPENEYE_Name	2,3-dihydrobenzofuran-5-ylmethanamine
SMILES	c1cc2c(cc1CN)CCO2
Canonical_SMILES	NCc1ccc2c(c1)CCO2
InChI	1/C9H11NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5H,3-4,6,10H2
InChI_3D	1S/C9H11NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5H,3-4,6,10H2
AuxInfo	1/0/N:1,2,7,8,3,9,5,4,6,10,11/rA:22nCCCCCCCCCNOHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s7;s5;s9;s6s8;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.7299,-1.5025,0;-2.164,-.7531,0;
Duplicates	ChEBI194738_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194738_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194738_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194738_m2_p0.sdf