CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194049 (2536616)

Formula C₁₅H₂₆O₂

MW 238.37

InChIKey VJHAGIOPNBBLCF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 2.7263

PSA 40.46

MR 69.4586

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.63394

PM7_Total_Energy_ev -2785.05775

PM7_Electronic_Energy_ev -22563.68101

PM7_Dipole_Debye 2.67154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.93

PM7_LUMO_Energy_ev 2.548

PM7_COSMO_Area_square_ang 250.56

PM7_COSMO_Volue_cubic_ang 315.5

PM7_Electron_Affinity_ev -2.548

PM7_Ionization_Energy_ev 9.93

PM7_Energy_Gap_ev 12.478

PM7_Global_Hardness_ev 6.239

PM7_Global_Softness_ev 0.16028209648982208

PM7_Chemical_Potential_ev -3.691

PM7_Electronigativity_ev 3.691

PM7_Back_Donation_Energy_ev -1.55975

PM7_Electrophilicity_ev 1.091800048084629

OPENEYE_Name (1~{R},2~{S},6~{R},7~{S},8~{S})-8-(hydroxymethyl)-1,2,6-trimethyl-tricyclo[5.3.1.0^{2,6}]undecan-8-ol

SMILES C1CC2(C3CC(C2(C1)C)(CCC3(CO)O)C)C

Canonical_SMILES OC[C@]1(O)CC[C@@]2(C[C@H]1[C@@]1(C)CCC[C@@]21C)C

InChI 1/C15H26O2/c1-12-7-8-15(17,10-16)11(9-12)13(2)5-4-6-14(12,13)3/h11,16-17H,4-10H2,1-3H3

InChI_3D 1S/C15H26O2/c1-12-7-8-15(17,10-16)11(9-12)13(2)5-4-6-14(12,13)3/h11,16-17H,4-10H2,1-3H3/t11-,12+,13+,14-,15+/m0/s1

AuxInfo 1/0/N:12,13,14,1,2,3,4,5,6,15,7,8,9,10,11,17,16/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;s6;s4s6;s2s7;s3s8s9;s5s7;s8;s9;s10;s11;s11;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;/rC:-3.98,.0225,0;-3.3821,.8278,0;-3.3989,-.7949,0;-.4985,-.8692,0;;-.9001,-.0569,0;-1.4992,.8696,0;-1.4992,-.8646,0;-2.4315,.508,0;-2.4419,-.4949,0;-.4956,.8696,0;-1.8283,-2.5834,0;-2.4713,2.2575,0;-2.4769,-1.4943,0;1.1511,1.462,0;-.6674,1.8547,0;2.092,1.8005,0;-4.355,-.3082,0;-4.3481,.3609,0;-3.8125,1.0823,0;-3.174,1.2824,0;-3.2003,-1.2538,0;-3.8345,-1.0404,0;-.0286,-1.04,0;-.5864,-1.3614,0;.3839,.3203,0;.383,-.3214,0;-.5156,.2627,0;-.5369,-.4005,0;-1.5912,1.3611,0;-1.3372,-2.6774,0;-2.3194,-2.4894,0;-1.9223,-3.0745,0;-1.9714,2.2689,0;-2.9712,2.2462,0;-2.4827,2.7574,0;-1.9772,-1.5118,0;-2.9766,-1.4768,0;-2.4944,-1.994,0;.9818,1.9325,0;1.3203,.9915,0;-.2838,2.1754,0;2.1807,2.2926,0;

Duplicates CHEMBL5194049;CHEMBL5195765

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194049.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194049.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194049.sdf

Formula	C₁₅H₂₆O₂
MW	238.37
InChIKey	VJHAGIOPNBBLCF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	2.7263
PSA	40.46
MR	69.4586
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.63394
PM7_Total_Energy_ev	-2785.05775
PM7_Electronic_Energy_ev	-22563.68101
PM7_Dipole_Debye	2.67154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.93
PM7_LUMO_Energy_ev	2.548
PM7_COSMO_Area_square_ang	250.56
PM7_COSMO_Volue_cubic_ang	315.5
PM7_Electron_Affinity_ev	-2.548
PM7_Ionization_Energy_ev	9.93
PM7_Energy_Gap_ev	12.478
PM7_Global_Hardness_ev	6.239
PM7_Global_Softness_ev	0.16028209648982208
PM7_Chemical_Potential_ev	-3.691
PM7_Electronigativity_ev	3.691
PM7_Back_Donation_Energy_ev	-1.55975
PM7_Electrophilicity_ev	1.091800048084629
OPENEYE_Name	(1~{R},2~{S},6~{R},7~{S},8~{S})-8-(hydroxymethyl)-1,2,6-trimethyl-tricyclo[5.3.1.0^{2,6}]undecan-8-ol
SMILES	C1CC2(C3CC(C2(C1)C)(CCC3(CO)O)C)C
Canonical_SMILES	OC[C@]1(O)CC[C@@]2(C[C@H]1[C@@]1(C)CCC[C@@]21C)C
InChI	1/C15H26O2/c1-12-7-8-15(17,10-16)11(9-12)13(2)5-4-6-14(12,13)3/h11,16-17H,4-10H2,1-3H3
InChI_3D	1S/C15H26O2/c1-12-7-8-15(17,10-16)11(9-12)13(2)5-4-6-14(12,13)3/h11,16-17H,4-10H2,1-3H3/t11-,12+,13+,14-,15+/m0/s1
AuxInfo	1/0/N:12,13,14,1,2,3,4,5,6,15,7,8,9,10,11,17,16/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;s6;s4s6;s2s7;s3s8s9;s5s7;s8;s9;s10;s11;s11;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;/rC:-3.98,.0225,0;-3.3821,.8278,0;-3.3989,-.7949,0;-.4985,-.8692,0;;-.9001,-.0569,0;-1.4992,.8696,0;-1.4992,-.8646,0;-2.4315,.508,0;-2.4419,-.4949,0;-.4956,.8696,0;-1.8283,-2.5834,0;-2.4713,2.2575,0;-2.4769,-1.4943,0;1.1511,1.462,0;-.6674,1.8547,0;2.092,1.8005,0;-4.355,-.3082,0;-4.3481,.3609,0;-3.8125,1.0823,0;-3.174,1.2824,0;-3.2003,-1.2538,0;-3.8345,-1.0404,0;-.0286,-1.04,0;-.5864,-1.3614,0;.3839,.3203,0;.383,-.3214,0;-.5156,.2627,0;-.5369,-.4005,0;-1.5912,1.3611,0;-1.3372,-2.6774,0;-2.3194,-2.4894,0;-1.9223,-3.0745,0;-1.9714,2.2689,0;-2.9712,2.2462,0;-2.4827,2.7574,0;-1.9772,-1.5118,0;-2.9766,-1.4768,0;-2.4944,-1.994,0;.9818,1.9325,0;1.3203,.9915,0;-.2838,2.1754,0;2.1807,2.2926,0;
Duplicates	CHEMBL5194049;CHEMBL5195765
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194049.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194049.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194049.sdf