CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107737_p7 (8279)

Formula C₁₄H₂₂NO

MW 220.33

InChIKey JIWKGVSQHHRNDQ-RJKNDMFZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 1.8626

PSA 47.87

MR 68.9731

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.26843

PM7_Total_Energy_ev -2492.33293

PM7_Electronic_Energy_ev -18104.24355

PM7_Dipole_Debye 13.44324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.763

PM7_LUMO_Energy_ev -3.474

PM7_COSMO_Area_square_ang 258.13

PM7_COSMO_Volue_cubic_ang 295.95

PM7_Electron_Affinity_ev 3.474

PM7_Ionization_Energy_ev 11.763

PM7_Energy_Gap_ev 8.289

PM7_Global_Hardness_ev 4.1445

PM7_Global_Softness_ev 0.24128362890577873

PM7_Chemical_Potential_ev -7.6185

PM7_Electronigativity_ev 7.6185

PM7_Back_Donation_Energy_ev -1.036125

PM7_Electrophilicity_ev 7.002236970684039

OPENEYE_Name [(2~{R},3~{S})-3-ethyl-7-hydroxy-1,1-dimethyl-tetralin-2-yl]ammonium

SMILES c1cc(cc2c1CC(C(C2(C)C)[NH3+])CC)O

Canonical_SMILES CC[C@H]1Cc2ccc(cc2C([C@@H]1[NH3+])(C)C)O

InChI 1/C14H21NO/c1-4-9-7-10-5-6-11(16)8-12(10)14(2,3)13(9)15/h5-6,8-9,13,16H,4,7,15H2,1-3H3/p+1/fC14H22NO/h15H/q+1

InChI_3D 1S/C14H21NO/c1-4-9-7-10-5-6-11(16)8-12(10)14(2,3)13(9)15/h5-6,8-9,13,16H,4,7,15H2,1-3H3/p+1/t9-,13+/m0/s1

AuxInfo 1/1/N:13,11,12,14,1,2,7,3,8,4,6,5,9,10,15,16/E:(2,3)/F:m/E:m/rA:38cCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s7;s8;s5s9;s10;s10;;s8s13;s9;s6;s1;s2;s3;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s15;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;1.9555,2.276,0;3.724,2.8547,0;4.4138,-2.5825,0;4.0724,-1.6426,0;5.1971,.7051,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6445,1.4777,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;3.9439,-2.7532,0;4.8838,-2.4118,0;4.5846,-3.0525,0;4.5423,-1.4719,0;3.6024,-1.8133,0;5.2836,1.1975,0;5.1106,.2126,0;-1.2998,1.2519,0;5.6896,.6185,0;

Duplicates CHEMBL107737_p7;CHEMBL421038_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107737_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107737_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107737_p7.sdf

Formula	C₁₄H₂₂NO
MW	220.33
InChIKey	JIWKGVSQHHRNDQ-RJKNDMFZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	1.8626
PSA	47.87
MR	68.9731
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.26843
PM7_Total_Energy_ev	-2492.33293
PM7_Electronic_Energy_ev	-18104.24355
PM7_Dipole_Debye	13.44324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.763
PM7_LUMO_Energy_ev	-3.474
PM7_COSMO_Area_square_ang	258.13
PM7_COSMO_Volue_cubic_ang	295.95
PM7_Electron_Affinity_ev	3.474
PM7_Ionization_Energy_ev	11.763
PM7_Energy_Gap_ev	8.289
PM7_Global_Hardness_ev	4.1445
PM7_Global_Softness_ev	0.24128362890577873
PM7_Chemical_Potential_ev	-7.6185
PM7_Electronigativity_ev	7.6185
PM7_Back_Donation_Energy_ev	-1.036125
PM7_Electrophilicity_ev	7.002236970684039
OPENEYE_Name	[(2~{R},3~{S})-3-ethyl-7-hydroxy-1,1-dimethyl-tetralin-2-yl]ammonium
SMILES	c1cc(cc2c1CC(C(C2(C)C)[NH3+])CC)O
Canonical_SMILES	CC[C@H]1Cc2ccc(cc2C([C@@H]1[NH3+])(C)C)O
InChI	1/C14H21NO/c1-4-9-7-10-5-6-11(16)8-12(10)14(2,3)13(9)15/h5-6,8-9,13,16H,4,7,15H2,1-3H3/p+1/fC14H22NO/h15H/q+1
InChI_3D	1S/C14H21NO/c1-4-9-7-10-5-6-11(16)8-12(10)14(2,3)13(9)15/h5-6,8-9,13,16H,4,7,15H2,1-3H3/p+1/t9-,13+/m0/s1
AuxInfo	1/1/N:13,11,12,14,1,2,7,3,8,4,6,5,9,10,15,16/E:(2,3)/F:m/E:m/rA:38cCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s7;s8;s5s9;s10;s10;;s8s13;s9;s6;s1;s2;s3;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s15;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;2.6012,1.5124,0;1.9555,2.276,0;3.724,2.8547,0;4.4138,-2.5825,0;4.0724,-1.6426,0;5.1971,.7051,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6445,1.4777,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;3.9439,-2.7532,0;4.8838,-2.4118,0;4.5846,-3.0525,0;4.5423,-1.4719,0;3.6024,-1.8133,0;5.2836,1.1975,0;5.1106,.2126,0;-1.2998,1.2519,0;5.6896,.6185,0;
Duplicates	CHEMBL107737_p7;CHEMBL421038_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107737_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107737_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107737_p7.sdf