CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107334_p0 (7818)

Formula C₁₂H₁₇NO₂

MW 207.27

InChIKey QYFQNTJWRHLHDP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 1.6144

PSA 66.48

MR 59.2632

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.6524

PM7_Total_Energy_ev -2480.58949

PM7_Electronic_Energy_ev -16352.52128

PM7_Dipole_Debye 0.5065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev 0.053

PM7_COSMO_Area_square_ang 229.33

PM7_COSMO_Volue_cubic_ang 259.89

PM7_Electron_Affinity_ev -0.053

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 9.019

PM7_Global_Hardness_ev 4.5095

PM7_Global_Softness_ev 0.22175407473112319

PM7_Chemical_Potential_ev -4.4565

PM7_Electronigativity_ev 4.4565

PM7_Back_Donation_Energy_ev -1.127375

PM7_Electrophilicity_ev 2.2020614535979597

OPENEYE_Name (2~{R},3~{S})-3-amino-4,4-dimethyl-tetralin-2,6-diol

SMILES c1cc(cc2c1CC(C(C2(C)C)N)O)O

Canonical_SMILES O[C@@H]1Cc2ccc(cc2C([C@@H]1N)(C)C)O

InChI 1/C12H17NO2/c1-12(2)9-6-8(14)4-3-7(9)5-10(15)11(12)13/h3-4,6,10-11,14-15H,5,13H2,1-2H3

InChI_3D 1S/C12H17NO2/c1-12(2)9-6-8(14)4-3-7(9)5-10(15)11(12)13/h3-4,6,10-11,14-15H,5,13H2,1-2H3/t10-,11-/m1/s1

AuxInfo 1/0/N:11,12,1,2,7,3,4,6,5,9,8,10,13,14,15/E:(1,2)/rA:32cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s7s8;s5s8;s10;s10;s8;s6;s9;s1;s2;s3;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;/rC:.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;3.7279,-1.8401,0;1.9613,-1.2652,0;5.1981,.3067,0;-.8653,-.5012,0;4.0722,2.6523,0;.8679,2.0135,0;-.4337,1.2544,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;3.6455,-.4677,0;3.966,.9214,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;5.369,.7766,0;5.5196,-.0762,0;-.8646,-1.0012,0;4.5646,2.7391,0;

Duplicates CHEMBL107334_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107334_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107334_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107334_p0.sdf

Formula	C₁₂H₁₇NO₂
MW	207.27
InChIKey	QYFQNTJWRHLHDP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	1.6144
PSA	66.48
MR	59.2632
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.6524
PM7_Total_Energy_ev	-2480.58949
PM7_Electronic_Energy_ev	-16352.52128
PM7_Dipole_Debye	0.5065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	0.053
PM7_COSMO_Area_square_ang	229.33
PM7_COSMO_Volue_cubic_ang	259.89
PM7_Electron_Affinity_ev	-0.053
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	9.019
PM7_Global_Hardness_ev	4.5095
PM7_Global_Softness_ev	0.22175407473112319
PM7_Chemical_Potential_ev	-4.4565
PM7_Electronigativity_ev	4.4565
PM7_Back_Donation_Energy_ev	-1.127375
PM7_Electrophilicity_ev	2.2020614535979597
OPENEYE_Name	(2~{R},3~{S})-3-amino-4,4-dimethyl-tetralin-2,6-diol
SMILES	c1cc(cc2c1CC(C(C2(C)C)N)O)O
Canonical_SMILES	O[C@@H]1Cc2ccc(cc2C([C@@H]1N)(C)C)O
InChI	1/C12H17NO2/c1-12(2)9-6-8(14)4-3-7(9)5-10(15)11(12)13/h3-4,6,10-11,14-15H,5,13H2,1-2H3
InChI_3D	1S/C12H17NO2/c1-12(2)9-6-8(14)4-3-7(9)5-10(15)11(12)13/h3-4,6,10-11,14-15H,5,13H2,1-2H3/t10-,11-/m1/s1
AuxInfo	1/0/N:11,12,1,2,7,3,4,6,5,9,8,10,13,14,15/E:(1,2)/rA:32cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s7s8;s5s8;s10;s10;s8;s6;s9;s1;s2;s3;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;/rC:.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;3.7279,-1.8401,0;1.9613,-1.2652,0;5.1981,.3067,0;-.8653,-.5012,0;4.0722,2.6523,0;.8679,2.0135,0;-.4337,1.2544,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;3.6455,-.4677,0;3.966,.9214,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;5.369,.7766,0;5.5196,-.0762,0;-.8646,-1.0012,0;4.5646,2.7391,0;
Duplicates	CHEMBL107334_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107334_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107334_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107334_p0.sdf