CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI107_p0 (6)

Formula C₁₃H₁₉NO₃

MW 237.3

InChIKey NKHMWHLJHODBEP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 1.8962

PSA 41.93

MR 70.499

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.66623

PM7_Total_Energy_ev -2924.66607

PM7_Electronic_Energy_ev -20278.8304

PM7_Dipole_Debye 2.80379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.738

PM7_LUMO_Energy_ev -0.004

PM7_COSMO_Area_square_ang 261.02

PM7_COSMO_Volue_cubic_ang 292.58

PM7_Electron_Affinity_ev 0.004

PM7_Ionization_Energy_ev 8.738

PM7_Energy_Gap_ev 8.734

PM7_Global_Hardness_ev 4.367

PM7_Global_Softness_ev 0.2289901534234028

PM7_Chemical_Potential_ev -4.371

PM7_Electronigativity_ev 4.371

PM7_Back_Donation_Energy_ev -1.09175

PM7_Electrophilicity_ev 2.1875018319212276

OPENEYE_Name (1~{R},2~{R})-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1~{H}-isoquinolin-8-ol

SMILES c1c2c(c(c(c1OC)OC)O)C(N(CC2)C)C

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

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/t8-/m1/s1

AuxInfo 1/0/N:10,11,12,13,7,8,1,9,2,4,3,5,6,14,15,16,17/rA:36cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/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;/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;4.3535,1.4968,0;-.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;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;-.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;

Duplicates ChEBI107_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI107_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI107_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI107_p0.sdf

Formula	C₁₃H₁₉NO₃
MW	237.3
InChIKey	NKHMWHLJHODBEP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	1.8962
PSA	41.93
MR	70.499
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.66623
PM7_Total_Energy_ev	-2924.66607
PM7_Electronic_Energy_ev	-20278.8304
PM7_Dipole_Debye	2.80379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.738
PM7_LUMO_Energy_ev	-0.004
PM7_COSMO_Area_square_ang	261.02
PM7_COSMO_Volue_cubic_ang	292.58
PM7_Electron_Affinity_ev	0.004
PM7_Ionization_Energy_ev	8.738
PM7_Energy_Gap_ev	8.734
PM7_Global_Hardness_ev	4.367
PM7_Global_Softness_ev	0.2289901534234028
PM7_Chemical_Potential_ev	-4.371
PM7_Electronigativity_ev	4.371
PM7_Back_Donation_Energy_ev	-1.09175
PM7_Electrophilicity_ev	2.1875018319212276
OPENEYE_Name	(1~{R},2~{R})-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1~{H}-isoquinolin-8-ol
SMILES	c1c2c(c(c(c1OC)OC)O)C(N(CC2)C)C
Canonical_SMILES	COc1c(OC)cc2c(c1O)[C@@H](C)N(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
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/t8-/m1/s1
AuxInfo	1/0/N:10,11,12,13,7,8,1,9,2,4,3,5,6,14,15,16,17/rA:36cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/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;/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;4.3535,1.4968,0;-.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;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;-.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;
Duplicates	ChEBI107_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI107_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI107_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI107_p0.sdf