CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100626_p7 (662)

Formula C₁₂H₁₆NO₂

MW 206.26

InChIKey TUZLDMANNCPSHX-VTPRKLNTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 0.3408

PSA 46.1

MR 58.8681

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.83088

PM7_Total_Energy_ev -2459.65661

PM7_Electronic_Energy_ev -15790.6188

PM7_Dipole_Debye 17.30037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.103

PM7_LUMO_Energy_ev -3.758

PM7_COSMO_Area_square_ang 236.23

PM7_COSMO_Volue_cubic_ang 251.26

PM7_Electron_Affinity_ev 3.758

PM7_Ionization_Energy_ev 11.103

PM7_Energy_Gap_ev 7.345

PM7_Global_Hardness_ev 3.6725

PM7_Global_Softness_ev 0.27229407760381213

PM7_Chemical_Potential_ev -7.4305

PM7_Electronigativity_ev 7.4305

PM7_Back_Donation_Energy_ev -0.918125

PM7_Electrophilicity_ev 7.516995268890402

OPENEYE_Name 2-(2,3,6,7-tetrahydrofuro[2,3-f]benzofuran-4-yl)ethylammonium

SMILES c1c2c(c(c3c1OCC3)CC[NH3+])OCC2

Canonical_SMILES [NH3+]CCc1c2OCCc2cc2c1CCO2

InChI 1/C12H15NO2/c13-4-1-10-9-3-6-14-11(9)7-8-2-5-15-12(8)10/h7H,1-6,13H2/p+1/fC12H16NO2/h13H/q+1

InChI_3D 1S/C12H15NO2/c13-4-1-10-9-3-6-14-11(9)7-8-2-5-15-12(8)10/h7H,1-6,13H2/p+1

AuxInfo 1/1/N:11,7,8,12,9,10,1,2,3,4,5,6,13,14,15/F:m/rA:31nCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s2;s3;s7;s8;s4;s11;s12;s5s10;s6s9;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:2.4229,-1.0029,0;1.5554,-.5054,0;3.2903,.4998,0;2.4229,1.0075,0;3.2903,-.5011,0;1.5554,.5054,0;.5941,-.8175,0;4.2423,.8089,0;;4.8306,-.0007,0;2.4253,2.0075,0;2.4278,3.0075,0;2.4302,4.0075,0;4.2421,-.8105,0;.5942,.8178,0;2.4238,-1.5029,0;.7974,-1.2743,0;.1611,-1.0675,0;4.039,1.2657,0;4.6753,1.0589,0;-.3715,-.3346,0;-.3716,.3346,0;5.2022,.3339,0;5.2022,-.3353,0;2.9253,2.0063,0;1.9253,2.0087,0;2.9278,3.0063,0;1.9278,3.0087,0;2.9302,4.0063,0;1.9302,4.0087,0;2.4314,4.5075,0;

Duplicates CHEMBL100626_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100626_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100626_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100626_p7.sdf

Formula	C₁₂H₁₆NO₂
MW	206.26
InChIKey	TUZLDMANNCPSHX-VTPRKLNTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	0.3408
PSA	46.1
MR	58.8681
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.83088
PM7_Total_Energy_ev	-2459.65661
PM7_Electronic_Energy_ev	-15790.6188
PM7_Dipole_Debye	17.30037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.103
PM7_LUMO_Energy_ev	-3.758
PM7_COSMO_Area_square_ang	236.23
PM7_COSMO_Volue_cubic_ang	251.26
PM7_Electron_Affinity_ev	3.758
PM7_Ionization_Energy_ev	11.103
PM7_Energy_Gap_ev	7.345
PM7_Global_Hardness_ev	3.6725
PM7_Global_Softness_ev	0.27229407760381213
PM7_Chemical_Potential_ev	-7.4305
PM7_Electronigativity_ev	7.4305
PM7_Back_Donation_Energy_ev	-0.918125
PM7_Electrophilicity_ev	7.516995268890402
OPENEYE_Name	2-(2,3,6,7-tetrahydrofuro[2,3-f]benzofuran-4-yl)ethylammonium
SMILES	c1c2c(c(c3c1OCC3)CC[NH3+])OCC2
Canonical_SMILES	[NH3+]CCc1c2OCCc2cc2c1CCO2
InChI	1/C12H15NO2/c13-4-1-10-9-3-6-14-11(9)7-8-2-5-15-12(8)10/h7H,1-6,13H2/p+1/fC12H16NO2/h13H/q+1
InChI_3D	1S/C12H15NO2/c13-4-1-10-9-3-6-14-11(9)7-8-2-5-15-12(8)10/h7H,1-6,13H2/p+1
AuxInfo	1/1/N:11,7,8,12,9,10,1,2,3,4,5,6,13,14,15/F:m/rA:31nCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s2;s3;s7;s8;s4;s11;s12;s5s10;s6s9;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:2.4229,-1.0029,0;1.5554,-.5054,0;3.2903,.4998,0;2.4229,1.0075,0;3.2903,-.5011,0;1.5554,.5054,0;.5941,-.8175,0;4.2423,.8089,0;;4.8306,-.0007,0;2.4253,2.0075,0;2.4278,3.0075,0;2.4302,4.0075,0;4.2421,-.8105,0;.5942,.8178,0;2.4238,-1.5029,0;.7974,-1.2743,0;.1611,-1.0675,0;4.039,1.2657,0;4.6753,1.0589,0;-.3715,-.3346,0;-.3716,.3346,0;5.2022,.3339,0;5.2022,-.3353,0;2.9253,2.0063,0;1.9253,2.0087,0;2.9278,3.0063,0;1.9278,3.0087,0;2.9302,4.0063,0;1.9302,4.0087,0;2.4314,4.5075,0;
Duplicates	CHEMBL100626_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100626_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100626_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100626_p7.sdf