CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194917 (108104)

Formula C₁₄H₁₉NO₂

MW 233.31

InChIKey IOPIDDLIIVFOGD-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 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 2.2847

PSA 30.82

MR 73.483

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.5244

PM7_Total_Energy_ev -2752.48479

PM7_Electronic_Energy_ev -18692.73131

PM7_Dipole_Debye 4.58766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.547

PM7_LUMO_Energy_ev -0.196

PM7_COSMO_Area_square_ang 278.21

PM7_COSMO_Volue_cubic_ang 295.75

PM7_Electron_Affinity_ev 0.196

PM7_Ionization_Energy_ev 8.547

PM7_Energy_Gap_ev 8.351

PM7_Global_Hardness_ev 4.1755

PM7_Global_Softness_ev 0.23949227637408693

PM7_Chemical_Potential_ev -4.3715

PM7_Electronigativity_ev 4.3715

PM7_Back_Donation_Energy_ev -1.043875

PM7_Electrophilicity_ev 2.2883501676445936

OPENEYE_Name 6,7-diethoxy-1-methyl-3,4-dihydroisoquinoline

SMILES c1c2c(cc(c1OCC)OCC)CCN=C2C

Canonical_SMILES CCOc1cc2c(cc1OCC)CCN=C2C

InChI 1/C14H19NO2/c1-4-16-13-8-11-6-7-15-10(3)12(11)9-14(13)17-5-2/h8-9H,4-7H2,1-3H3

InChI_3D 1S/C14H19NO2/c1-4-16-13-8-11-6-7-15-10(3)12(11)9-14(13)17-5-2/h8-9H,4-7H2,1-3H3

AuxInfo 1/0/N:12,11,10,14,13,8,9,2,1,7,4,3,6,5,15,17,16/rA:36nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;s8;s7;;;s11;s12;d7s9;s5s13;s6s14;s1;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:.8707,1.5185,0;.8707,-.4993,0;1.7414,1.0089,0;1.7371,0,0;0,1.0089,0;;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6154,2.5125,0;-2.5966,.5012,0;-.8624,-2.5013,0;-1.732,1.0038,0;-.8638,-1.5013,0;3.4848,1.0014,0;-.8675,1.5063,0;-.8653,-.5013,0;.8707,2.0185,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.0289,.2499,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8616,-3.0013,0;-1.9833,1.436,0;-1.4808,.5715,0;-1.3638,-1.502,0;-.3638,-1.5005,0;

Duplicates ChEBI194917

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194917.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194917.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194917.sdf

Formula	C₁₄H₁₉NO₂
MW	233.31
InChIKey	IOPIDDLIIVFOGD-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	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	2.2847
PSA	30.82
MR	73.483
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.5244
PM7_Total_Energy_ev	-2752.48479
PM7_Electronic_Energy_ev	-18692.73131
PM7_Dipole_Debye	4.58766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.547
PM7_LUMO_Energy_ev	-0.196
PM7_COSMO_Area_square_ang	278.21
PM7_COSMO_Volue_cubic_ang	295.75
PM7_Electron_Affinity_ev	0.196
PM7_Ionization_Energy_ev	8.547
PM7_Energy_Gap_ev	8.351
PM7_Global_Hardness_ev	4.1755
PM7_Global_Softness_ev	0.23949227637408693
PM7_Chemical_Potential_ev	-4.3715
PM7_Electronigativity_ev	4.3715
PM7_Back_Donation_Energy_ev	-1.043875
PM7_Electrophilicity_ev	2.2883501676445936
OPENEYE_Name	6,7-diethoxy-1-methyl-3,4-dihydroisoquinoline
SMILES	c1c2c(cc(c1OCC)OCC)CCN=C2C
Canonical_SMILES	CCOc1cc2c(cc1OCC)CCN=C2C
InChI	1/C14H19NO2/c1-4-16-13-8-11-6-7-15-10(3)12(11)9-14(13)17-5-2/h8-9H,4-7H2,1-3H3
InChI_3D	1S/C14H19NO2/c1-4-16-13-8-11-6-7-15-10(3)12(11)9-14(13)17-5-2/h8-9H,4-7H2,1-3H3
AuxInfo	1/0/N:12,11,10,14,13,8,9,2,1,7,4,3,6,5,15,17,16/rA:36nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;s8;s7;;;s11;s12;d7s9;s5s13;s6s14;s1;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:.8707,1.5185,0;.8707,-.4993,0;1.7414,1.0089,0;1.7371,0,0;0,1.0089,0;;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6154,2.5125,0;-2.5966,.5012,0;-.8624,-2.5013,0;-1.732,1.0038,0;-.8638,-1.5013,0;3.4848,1.0014,0;-.8675,1.5063,0;-.8653,-.5013,0;.8707,2.0185,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.0289,.2499,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8616,-3.0013,0;-1.9833,1.436,0;-1.4808,.5715,0;-1.3638,-1.502,0;-.3638,-1.5005,0;
Duplicates	ChEBI194917
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194917.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194917.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194917.sdf