CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI107_p7 (7)

Formula C₁₃H₂₀NO₃

MW 238.31

InChIKey NKHMWHLJHODBEP-VDCPPPSUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.1104

PSA 43.13

MR 71.4617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.89565

PM7_Total_Energy_ev -2931.89412

PM7_Electronic_Energy_ev -20602.72145

PM7_Dipole_Debye 10.47956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.991

PM7_LUMO_Energy_ev -3.621

PM7_COSMO_Area_square_ang 263.4

PM7_COSMO_Volue_cubic_ang 295.85

PM7_Electron_Affinity_ev 3.621

PM7_Ionization_Energy_ev 11.991

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -7.806

PM7_Electronigativity_ev 7.806

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 7.280004301075269

OPENEYE_Name (1~{R},2~{R})-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol

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

Canonical_SMILES COc1c(OC)cc2c(c1O)[C@@H](C)[N@@H+](CC2)C

InChI 1/C13H19NO3/c1-8-11-9(5-6-14(8)2)7-10(16-3)13(17-4)12(11)15/h7-8,15H,5-6H2,1-4H3/p+1/fC13H20NO3/h14H/q+1

InChI_3D 1S/C13H19NO3/c1-8-11-9(5-6-14(8)2)7-10(16-3)13(17-4)12(11)15/h7-8,15H,5-6H2,1-4H3/p+1/t8-/m1/s1

AuxInfo 1/1/N:10,11,12,13,7,8,1,9,2,4,3,5,6,14,15,16,17/F:m/rA:37cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;s7;s3;s9;;;;s8s9s11;s5;s4s12;s6s13;s1;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s14;/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;3.4805,-.0073,0;2.6125,1.5125,0;1.9711,2.2797,0;5.2067,.6889,0;-.8638,-1.5013,0;-1.732,1.0038,0;3.4848,1.0014,0;.8707,3.2685,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;1.5875,1.9589,0;2.3546,2.6004,0;1.6503,2.6633,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-.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;.4377,3.5185,0;3.6585,1.4703,0;

Duplicates ChEBI107_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI107_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI107_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI107_p7.sdf

Formula	C₁₃H₂₀NO₃
MW	238.31
InChIKey	NKHMWHLJHODBEP-VDCPPPSUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.1104
PSA	43.13
MR	71.4617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.89565
PM7_Total_Energy_ev	-2931.89412
PM7_Electronic_Energy_ev	-20602.72145
PM7_Dipole_Debye	10.47956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.991
PM7_LUMO_Energy_ev	-3.621
PM7_COSMO_Area_square_ang	263.4
PM7_COSMO_Volue_cubic_ang	295.85
PM7_Electron_Affinity_ev	3.621
PM7_Ionization_Energy_ev	11.991
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-7.806
PM7_Electronigativity_ev	7.806
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	7.280004301075269
OPENEYE_Name	(1~{R},2~{R})-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol
SMILES	c1c2c(c(c(c1OC)OC)O)C([NH+](CC2)C)C
Canonical_SMILES	COc1c(OC)cc2c(c1O)[C@@H](C)[N@@H+](CC2)C
InChI	1/C13H19NO3/c1-8-11-9(5-6-14(8)2)7-10(16-3)13(17-4)12(11)15/h7-8,15H,5-6H2,1-4H3/p+1/fC13H20NO3/h14H/q+1
InChI_3D	1S/C13H19NO3/c1-8-11-9(5-6-14(8)2)7-10(16-3)13(17-4)12(11)15/h7-8,15H,5-6H2,1-4H3/p+1/t8-/m1/s1
AuxInfo	1/1/N:10,11,12,13,7,8,1,9,2,4,3,5,6,14,15,16,17/F:m/rA:37cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;s7;s3;s9;;;;s8s9s11;s5;s4s12;s6s13;s1;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s14;/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;3.4805,-.0073,0;2.6125,1.5125,0;1.9711,2.2797,0;5.2067,.6889,0;-.8638,-1.5013,0;-1.732,1.0038,0;3.4848,1.0014,0;.8707,3.2685,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;1.5875,1.9589,0;2.3546,2.6004,0;1.6503,2.6633,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-.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;.4377,3.5185,0;3.6585,1.4703,0;
Duplicates	ChEBI107_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI107_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI107_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI107_p7.sdf