CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI112_p7 (14)

Formula C₁₁H₁₆NO₂

MW 194.25

InChIKey YTPRLBGPGZHUPD-GRYRNAJRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 2.1505

PSA 46.07

MR 60.0684

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.30717

PM7_Total_Energy_ev -2337.24734

PM7_Electronic_Energy_ev -14508.24735

PM7_Dipole_Debye 11.51695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.758

PM7_LUMO_Energy_ev -3.628

PM7_COSMO_Area_square_ang 225.67

PM7_COSMO_Volue_cubic_ang 239.38

PM7_Electron_Affinity_ev 3.628

PM7_Ionization_Energy_ev 11.758

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -7.693

PM7_Electronigativity_ev 7.693

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 7.279489421894219

OPENEYE_Name (1~{S})-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-ol

SMILES c1c2c(cc(c1O)OC)C([NH2+]CC2)C

Canonical_SMILES COc1cc2[C@H](C)[NH2+]CCc2cc1O

InChI 1/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3/p+1/fC11H16NO2/h12H/q+1

InChI_3D 1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3/p+1/t7-/m0/s1

AuxInfo 1/1/N:10,11,7,8,1,2,9,3,4,5,6,12,13,14/F:m/rA:30cCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s7;s4;s9;;s8s9;s5;s6s11;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s12;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.9711,2.2797,0;-.8705,2.5063,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;2.3546,2.6004,0;1.5875,1.9589,0;1.6503,2.6633,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;3.6585,1.4703,0;-.8646,-1.0013,0;3.9768,.9121,0;

Duplicates ChEBI112_p7;ChEBI110170_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI112_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI112_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI112_p7.sdf

Formula	C₁₁H₁₆NO₂
MW	194.25
InChIKey	YTPRLBGPGZHUPD-GRYRNAJRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	2.1505
PSA	46.07
MR	60.0684
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.30717
PM7_Total_Energy_ev	-2337.24734
PM7_Electronic_Energy_ev	-14508.24735
PM7_Dipole_Debye	11.51695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.758
PM7_LUMO_Energy_ev	-3.628
PM7_COSMO_Area_square_ang	225.67
PM7_COSMO_Volue_cubic_ang	239.38
PM7_Electron_Affinity_ev	3.628
PM7_Ionization_Energy_ev	11.758
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-7.693
PM7_Electronigativity_ev	7.693
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	7.279489421894219
OPENEYE_Name	(1~{S})-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-ol
SMILES	c1c2c(cc(c1O)OC)C([NH2+]CC2)C
Canonical_SMILES	COc1cc2[C@H](C)[NH2+]CCc2cc1O
InChI	1/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3/p+1/fC11H16NO2/h12H/q+1
InChI_3D	1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3/p+1/t7-/m0/s1
AuxInfo	1/1/N:10,11,7,8,1,2,9,3,4,5,6,12,13,14/F:m/rA:30cCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s7;s4;s9;;s8s9;s5;s6s11;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s12;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.9711,2.2797,0;-.8705,2.5063,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;2.3546,2.6004,0;1.5875,1.9589,0;1.6503,2.6633,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;3.6585,1.4703,0;-.8646,-1.0013,0;3.9768,.9121,0;
Duplicates	ChEBI112_p7;ChEBI110170_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI112_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI112_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI112_p7.sdf