CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31543_p7 (9537)

Formula C₁₁H₁₆NO₃

MW 210.25

InChIKey DVQVXTPSJBCBJI-YUORIWCDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 1.5981

PSA 55.3

MR 61.7534

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.6216

PM7_Total_Energy_ev -2631.95493

PM7_Electronic_Energy_ev -16647.64064

PM7_Dipole_Debye 11.85868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.101

PM7_LUMO_Energy_ev -3.74

PM7_COSMO_Area_square_ang 233.88

PM7_COSMO_Volue_cubic_ang 250.75

PM7_Electron_Affinity_ev 3.74

PM7_Ionization_Energy_ev 12.101

PM7_Energy_Gap_ev 8.361

PM7_Global_Hardness_ev 4.1805

PM7_Global_Softness_ev 0.2392058366224136

PM7_Chemical_Potential_ev -7.9205

PM7_Electronigativity_ev 7.9205

PM7_Back_Donation_Energy_ev -1.045125

PM7_Electrophilicity_ev 7.503207780169836

OPENEYE_Name 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol

SMILES c1c2c(c(c(c1OC)OC)O)C[NH2+]CC2

Canonical_SMILES COc1cc2CC[NH2+]Cc2c(c1OC)O

InChI 1/C11H15NO3/c1-14-9-5-7-3-4-12-6-8(7)10(13)11(9)15-2/h5,12-13H,3-4,6H2,1-2H3/p+1/fC11H16NO3/h12H/q+1

InChI_3D 1S/C11H15NO3/c1-14-9-5-7-3-4-12-6-8(7)10(13)11(9)15-2/h5,12-13H,3-4,6H2,1-2H3/p+1

AuxInfo 1/1/N:10,11,7,9,1,8,2,3,4,5,6,12,13,14,15/F:m/rA:31nCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;s3;s7;;;s8s9;s5;s4s10;s6s11;s1;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s12;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8638,-1.5013,0;-1.732,1.0038,0;3.4848,1.0014,0;.8707,2.5185,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5715,0;-1.9833,1.436,0;-2.1643,.7525,0;3.6585,1.4703,0;.4377,2.7685,0;3.9768,.9121,0;

Duplicates ChEBI31543_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31543_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31543_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31543_p7.sdf

Formula	C₁₁H₁₆NO₃
MW	210.25
InChIKey	DVQVXTPSJBCBJI-YUORIWCDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	1.5981
PSA	55.3
MR	61.7534
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.6216
PM7_Total_Energy_ev	-2631.95493
PM7_Electronic_Energy_ev	-16647.64064
PM7_Dipole_Debye	11.85868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.101
PM7_LUMO_Energy_ev	-3.74
PM7_COSMO_Area_square_ang	233.88
PM7_COSMO_Volue_cubic_ang	250.75
PM7_Electron_Affinity_ev	3.74
PM7_Ionization_Energy_ev	12.101
PM7_Energy_Gap_ev	8.361
PM7_Global_Hardness_ev	4.1805
PM7_Global_Softness_ev	0.2392058366224136
PM7_Chemical_Potential_ev	-7.9205
PM7_Electronigativity_ev	7.9205
PM7_Back_Donation_Energy_ev	-1.045125
PM7_Electrophilicity_ev	7.503207780169836
OPENEYE_Name	6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol
SMILES	c1c2c(c(c(c1OC)OC)O)C[NH2+]CC2
Canonical_SMILES	COc1cc2CC[NH2+]Cc2c(c1OC)O
InChI	1/C11H15NO3/c1-14-9-5-7-3-4-12-6-8(7)10(13)11(9)15-2/h5,12-13H,3-4,6H2,1-2H3/p+1/fC11H16NO3/h12H/q+1
InChI_3D	1S/C11H15NO3/c1-14-9-5-7-3-4-12-6-8(7)10(13)11(9)15-2/h5,12-13H,3-4,6H2,1-2H3/p+1
AuxInfo	1/1/N:10,11,7,9,1,8,2,3,4,5,6,12,13,14,15/F:m/rA:31nCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;s3;s7;;;s8s9;s5;s4s10;s6s11;s1;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s12;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8638,-1.5013,0;-1.732,1.0038,0;3.4848,1.0014,0;.8707,2.5185,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5715,0;-1.9833,1.436,0;-2.1643,.7525,0;3.6585,1.4703,0;.4377,2.7685,0;3.9768,.9121,0;
Duplicates	ChEBI31543_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31543_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31543_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31543_p7.sdf