CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181377 (96952)

Formula C₁₂H₁₅NO₂

MW 205.26

InChIKey VASUQTGZAPZKFK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 2

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 1.78

logP 1.5045

PSA 30.82

MR 63.869

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.63328

PM7_Total_Energy_ev -2452.33213

PM7_Electronic_Energy_ev -15392.16527

PM7_Dipole_Debye 2.84292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -0.461

PM7_COSMO_Area_square_ang 237.33

PM7_COSMO_Volue_cubic_ang 253.06

PM7_Electron_Affinity_ev 0.461

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 2.63126357492426

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

SMILES c1c2c(cc(c1OC)OC)CCN=C2C

Canonical_SMILES COc1cc2C(=NCCc2cc1OC)C

InChI 1/C12H15NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-7H,4-5H2,1-3H3

InChI_3D 1S/C12H15NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-7H,4-5H2,1-3H3

AuxInfo 1/0/N:10,12,11,8,9,2,1,7,4,3,6,5,13,15,14/rA:30nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;s8;s7;;;d7s9;s5s11;s6s12;s1;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/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;-.8705,2.5063,0;-.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;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;

Duplicates ChEBI181377

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181377.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181377.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181377.sdf

Formula	C₁₂H₁₅NO₂
MW	205.26
InChIKey	VASUQTGZAPZKFK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	2
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	1.78
logP	1.5045
PSA	30.82
MR	63.869
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.63328
PM7_Total_Energy_ev	-2452.33213
PM7_Electronic_Energy_ev	-15392.16527
PM7_Dipole_Debye	2.84292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-0.461
PM7_COSMO_Area_square_ang	237.33
PM7_COSMO_Volue_cubic_ang	253.06
PM7_Electron_Affinity_ev	0.461
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	2.63126357492426
OPENEYE_Name	6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline
SMILES	c1c2c(cc(c1OC)OC)CCN=C2C
Canonical_SMILES	COc1cc2C(=NCCc2cc1OC)C
InChI	1/C12H15NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-7H,4-5H2,1-3H3
InChI_3D	1S/C12H15NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-7H,4-5H2,1-3H3
AuxInfo	1/0/N:10,12,11,8,9,2,1,7,4,3,6,5,13,15,14/rA:30nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;s8;s7;;;d7s9;s5s11;s6s12;s1;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/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;-.8705,2.5063,0;-.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;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;
Duplicates	ChEBI181377
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181377.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181377.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181377.sdf