CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI112_p0 (13)

Formula C₁₁H₁₅NO₂

MW 193.25

InChIKey YTPRLBGPGZHUPD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 1.9363

PSA 41.49

MR 59.1057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.72394

PM7_Total_Energy_ev -2329.91145

PM7_Electronic_Energy_ev -14193.68911

PM7_Dipole_Debye 2.06069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.411

PM7_LUMO_Energy_ev 0.122

PM7_COSMO_Area_square_ang 224.26

PM7_COSMO_Volue_cubic_ang 236.24

PM7_Electron_Affinity_ev -0.122

PM7_Ionization_Energy_ev 8.411

PM7_Energy_Gap_ev 8.533

PM7_Global_Hardness_ev 4.2665

PM7_Global_Softness_ev 0.23438415563107934

PM7_Chemical_Potential_ev -4.1445

PM7_Electronigativity_ev 4.1445

PM7_Back_Donation_Energy_ev -1.066625

PM7_Electrophilicity_ev 2.0129942868862063

OPENEYE_Name (1~{S})-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol

SMILES c1c2c(cc(c1O)OC)C(NCC2)C

Canonical_SMILES COc1cc2[C@H](C)NCCc2cc1O

InChI 1/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3

InChI_3D 1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3/t7-/m0/s1

AuxInfo 1/0/N:10,11,7,8,1,2,9,3,4,5,6,12,13,14/rA:29cCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s7;s4;s9;;s8s9;s5;s6s11;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;3.2584,2.2759,0;-.8705,2.5063,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.2918,1.8961,0;3.6401,1.953,0;2.8767,2.5989,0;3.5814,2.6576,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;3.9191,1.2491,0;-.8646,-1.0013,0;

Duplicates ChEBI112_p0;ChEBI110170_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI112_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI112_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI112_p0.sdf

Formula	C₁₁H₁₅NO₂
MW	193.25
InChIKey	YTPRLBGPGZHUPD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	1.9363
PSA	41.49
MR	59.1057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.72394
PM7_Total_Energy_ev	-2329.91145
PM7_Electronic_Energy_ev	-14193.68911
PM7_Dipole_Debye	2.06069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.411
PM7_LUMO_Energy_ev	0.122
PM7_COSMO_Area_square_ang	224.26
PM7_COSMO_Volue_cubic_ang	236.24
PM7_Electron_Affinity_ev	-0.122
PM7_Ionization_Energy_ev	8.411
PM7_Energy_Gap_ev	8.533
PM7_Global_Hardness_ev	4.2665
PM7_Global_Softness_ev	0.23438415563107934
PM7_Chemical_Potential_ev	-4.1445
PM7_Electronigativity_ev	4.1445
PM7_Back_Donation_Energy_ev	-1.066625
PM7_Electrophilicity_ev	2.0129942868862063
OPENEYE_Name	(1~{S})-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol
SMILES	c1c2c(cc(c1O)OC)C(NCC2)C
Canonical_SMILES	COc1cc2[C@H](C)NCCc2cc1O
InChI	1/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3
InChI_3D	1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3/t7-/m0/s1
AuxInfo	1/0/N:10,11,7,8,1,2,9,3,4,5,6,12,13,14/rA:29cCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s7;s4;s9;;s8s9;s5;s6s11;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;3.2584,2.2759,0;-.8705,2.5063,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.2918,1.8961,0;3.6401,1.953,0;2.8767,2.5989,0;3.5814,2.6576,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;3.9191,1.2491,0;-.8646,-1.0013,0;
Duplicates	ChEBI112_p0;ChEBI110170_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI112_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI112_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI112_p0.sdf