CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107737_p0 (8278)

Formula C₁₄H₂₁NO

MW 219.33

InChIKey JIWKGVSQHHRNDQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.2797

PSA 46.25

MR 67.7154

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.54115

PM7_Total_Energy_ev -2485.29625

PM7_Electronic_Energy_ev -17755.0444

PM7_Dipole_Debye 2.07321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev 0.103

PM7_COSMO_Area_square_ang 256.6

PM7_COSMO_Volue_cubic_ang 293.34

PM7_Electron_Affinity_ev -0.103

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 8.983

PM7_Global_Hardness_ev 4.4915

PM7_Global_Softness_ev 0.22264276967605476

PM7_Chemical_Potential_ev -4.3885

PM7_Electronigativity_ev 4.3885

PM7_Back_Donation_Energy_ev -1.122875

PM7_Electrophilicity_ev 2.1439310085717467

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

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

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

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/t9-,13+/m0/s1

AuxInfo 1/0/N:13,11,12,14,1,2,7,3,8,4,6,5,9,10,15,16/E:(2,3)/rA:37cCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/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;/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;1.4712,2.8487,0;3.2428,2.2794,0;6.1829,.4807,0;5.1981,.3067,0;4.0722,2.6523,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;3.6455,-.4677,0;3.966,.9214,0;1.0894,2.5258,0;1.853,3.1715,0;1.1484,3.2305,0;2.8593,2.6002,0;3.6263,1.9586,0;3.5636,2.6629,0;6.0959,.9731,0;6.2699,-.0117,0;6.6752,.5677,0;5.1111,.7991,0;5.2851,-.1857,0;3.7508,3.0354,0;4.5646,2.7391,0;-1.2998,1.2519,0;

Duplicates CHEMBL107737_p0;CHEMBL421038_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107737_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107737_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107737_p0.sdf

Formula	C₁₄H₂₁NO
MW	219.33
InChIKey	JIWKGVSQHHRNDQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.2797
PSA	46.25
MR	67.7154
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.54115
PM7_Total_Energy_ev	-2485.29625
PM7_Electronic_Energy_ev	-17755.0444
PM7_Dipole_Debye	2.07321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	0.103
PM7_COSMO_Area_square_ang	256.6
PM7_COSMO_Volue_cubic_ang	293.34
PM7_Electron_Affinity_ev	-0.103
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	8.983
PM7_Global_Hardness_ev	4.4915
PM7_Global_Softness_ev	0.22264276967605476
PM7_Chemical_Potential_ev	-4.3885
PM7_Electronigativity_ev	4.3885
PM7_Back_Donation_Energy_ev	-1.122875
PM7_Electrophilicity_ev	2.1439310085717467
OPENEYE_Name	(2~{S},3~{R})-3-amino-2-ethyl-4,4-dimethyl-tetralin-6-ol
SMILES	c1cc(cc2c1CC(C(C2(C)C)N)CC)O
Canonical_SMILES	CC[C@H]1Cc2ccc(cc2C([C@@H]1N)(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
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/t9-,13+/m0/s1
AuxInfo	1/0/N:13,11,12,14,1,2,7,3,8,4,6,5,9,10,15,16/E:(2,3)/rA:37cCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/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;/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;1.4712,2.8487,0;3.2428,2.2794,0;6.1829,.4807,0;5.1981,.3067,0;4.0722,2.6523,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;3.6455,-.4677,0;3.966,.9214,0;1.0894,2.5258,0;1.853,3.1715,0;1.1484,3.2305,0;2.8593,2.6002,0;3.6263,1.9586,0;3.5636,2.6629,0;6.0959,.9731,0;6.2699,-.0117,0;6.6752,.5677,0;5.1111,.7991,0;5.2851,-.1857,0;3.7508,3.0354,0;4.5646,2.7391,0;-1.2998,1.2519,0;
Duplicates	CHEMBL107737_p0;CHEMBL421038_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107737_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107737_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107737_p0.sdf