CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187423 (2529336)

Formula C₁₅H₂₂O

MW 218.34

InChIKey SGUPEDLSWUIQIJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.6043

PSA 20.23

MR 69.2298

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.8962

PM7_Total_Energy_ev -2435.46644

PM7_Electronic_Energy_ev -17521.52385

PM7_Dipole_Debye 1.60242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.973

PM7_LUMO_Energy_ev 0.4

PM7_COSMO_Area_square_ang 265.39

PM7_COSMO_Volue_cubic_ang 299.4

PM7_Electron_Affinity_ev -0.4

PM7_Ionization_Energy_ev 8.973

PM7_Energy_Gap_ev 9.373

PM7_Global_Hardness_ev 4.6865

PM7_Global_Softness_ev 0.2133788541555532

PM7_Chemical_Potential_ev -4.2865

PM7_Electronigativity_ev 4.2865

PM7_Back_Donation_Energy_ev -1.171625

PM7_Electrophilicity_ev 1.9603203083324443

OPENEYE_Name (2~{R})-2-[(1~{S},4~{R})-4,7-dimethyltetralin-1-yl]propan-1-ol

SMILES c1cc(cc2c1C(CCC2C(C)CO)C)C

Canonical_SMILES OC[C@@H]([C@@H]1CC[C@H](c2c1cc(C)cc2)C)C

InChI 1/C15H22O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h4,6,8,11-12,14,16H,5,7,9H2,1-3H3

InChI_3D 1S/C15H22O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h4,6,8,11-12,14,16H,5,7,9H2,1-3H3/t11-,12+,14+/m1/s1

AuxInfo 1/0/N:11,12,13,2,7,1,8,3,14,6,9,15,4,10,5,16/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s4s7;s5s8;s6;s9;;;s10s13s14;s14;s1;s2;s3;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5032,0;1.9613,-1.2652,0;2.2348,3.4944,0;.8255,3.6123,0;1.4712,2.8487,0;.1798,4.3759,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.925,-.8821,0;2.922,1.8959,0;-1.1162,1.0695,0;-.6187,1.9369,0;-1.3012,1.7519,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;1.912,3.8762,0;2.5577,3.1126,0;2.6166,3.8172,0;.4437,3.2894,0;1.2073,3.9351,0;1.0894,2.5258,0;-.3123,4.2872,0;

Duplicates CHEMBL5187423

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187423.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187423.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187423.sdf

Formula	C₁₅H₂₂O
MW	218.34
InChIKey	SGUPEDLSWUIQIJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.6043
PSA	20.23
MR	69.2298
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.8962
PM7_Total_Energy_ev	-2435.46644
PM7_Electronic_Energy_ev	-17521.52385
PM7_Dipole_Debye	1.60242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.973
PM7_LUMO_Energy_ev	0.4
PM7_COSMO_Area_square_ang	265.39
PM7_COSMO_Volue_cubic_ang	299.4
PM7_Electron_Affinity_ev	-0.4
PM7_Ionization_Energy_ev	8.973
PM7_Energy_Gap_ev	9.373
PM7_Global_Hardness_ev	4.6865
PM7_Global_Softness_ev	0.2133788541555532
PM7_Chemical_Potential_ev	-4.2865
PM7_Electronigativity_ev	4.2865
PM7_Back_Donation_Energy_ev	-1.171625
PM7_Electrophilicity_ev	1.9603203083324443
OPENEYE_Name	(2~{R})-2-[(1~{S},4~{R})-4,7-dimethyltetralin-1-yl]propan-1-ol
SMILES	c1cc(cc2c1C(CCC2C(C)CO)C)C
Canonical_SMILES	OC[C@@H]([C@@H]1CC[C@H](c2c1cc(C)cc2)C)C
InChI	1/C15H22O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h4,6,8,11-12,14,16H,5,7,9H2,1-3H3
InChI_3D	1S/C15H22O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h4,6,8,11-12,14,16H,5,7,9H2,1-3H3/t11-,12+,14+/m1/s1
AuxInfo	1/0/N:11,12,13,2,7,1,8,3,14,6,9,15,4,10,5,16/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s4s7;s5s8;s6;s9;;;s10s13s14;s14;s1;s2;s3;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5032,0;1.9613,-1.2652,0;2.2348,3.4944,0;.8255,3.6123,0;1.4712,2.8487,0;.1798,4.3759,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.925,-.8821,0;2.922,1.8959,0;-1.1162,1.0695,0;-.6187,1.9369,0;-1.3012,1.7519,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;1.912,3.8762,0;2.5577,3.1126,0;2.6166,3.8172,0;.4437,3.2894,0;1.2073,3.9351,0;1.0894,2.5258,0;-.3123,4.2872,0;
Duplicates	CHEMBL5187423
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187423.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187423.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187423.sdf