CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197301 (2540164)

Formula C₁₅H₂₆O₃

MW 254.37

InChIKey FOGMIVGMJABAFR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 1.6971

PSA 60.69

MR 70.6204

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.73051

PM7_Total_Energy_ev -3080.09839

PM7_Electronic_Energy_ev -25075.02793

PM7_Dipole_Debye 3.01657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.037

PM7_LUMO_Energy_ev 2.338

PM7_COSMO_Area_square_ang 257.37

PM7_COSMO_Volue_cubic_ang 325.82

PM7_Electron_Affinity_ev -2.338

PM7_Ionization_Energy_ev 10.037

PM7_Energy_Gap_ev 12.375

PM7_Global_Hardness_ev 6.1875

PM7_Global_Softness_ev 0.16161616161616163

PM7_Chemical_Potential_ev -3.8495

PM7_Electronigativity_ev 3.8495

PM7_Back_Donation_Energy_ev -1.546875

PM7_Electrophilicity_ev 1.197466686868687

OPENEYE_Name (1~{R},2~{S},6~{S},7~{S},8~{S},10~{R})-8-(hydroxymethyl)-1,2,6-trimethyl-tricyclo[5.3.1.0^{2,6}]undecane-8,10-diol

SMILES C1CC2(C3CC(C2(C1)C)(C(CC3(CO)O)O)C)C

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

InChI 1/C15H26O3/c1-12-5-4-6-14(12,3)13(2)7-10(12)15(18,9-16)8-11(13)17/h10-11,16-18H,4-9H2,1-3H3

InChI_3D 1S/C15H26O3/c1-12-5-4-6-14(12,3)13(2)7-10(12)15(18,9-16)8-11(13)17/h10-11,16-18H,4-9H2,1-3H3/t10-,11+,12-,13-,14-,15+/m0/s1

AuxInfo 1/0/N:12,14,13,1,2,3,4,5,15,6,7,8,10,9,11,18,16,17/rA:44cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s2s6;s3s8;s4s7s9;s5s6;s8;s9;s10;s11;s7;s11;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;/rC:-3.98,.0225,0;-3.3821,.8278,0;-3.3989,-.7949,0;-.9001,-.0569,0;;-1.4992,.8696,0;-.4985,-.8692,0;-2.4315,.508,0;-2.4419,-.4949,0;-1.4992,-.8646,0;-.4956,.8696,0;-2.4713,2.2575,0;-1.6128,.0642,0;-1.6872,-1.8468,0;1.1511,1.462,0;1.1462,-1.4671,0;-.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;-.5156,.2627,0;-.5369,-.4005,0;.3839,.3203,0;.383,-.3214,0;-1.5912,1.3611,0;-.5864,-1.3614,0;-2.9712,2.2462,0;-1.9714,2.2689,0;-2.4827,2.7574,0;-1.8924,.4788,0;-1.3333,-.3503,0;-1.1983,.3438,0;-1.1962,-1.9408,0;-2.1783,-1.7527,0;-1.7813,-2.3378,0;.9818,1.9325,0;1.3203,.9915,0;1.2332,-1.9595,0;-.2838,2.1754,0;2.1807,2.2926,0;

Duplicates CHEMBL5197301

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197301.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197301.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197301.sdf

Formula	C₁₅H₂₆O₃
MW	254.37
InChIKey	FOGMIVGMJABAFR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	1.6971
PSA	60.69
MR	70.6204
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.73051
PM7_Total_Energy_ev	-3080.09839
PM7_Electronic_Energy_ev	-25075.02793
PM7_Dipole_Debye	3.01657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.037
PM7_LUMO_Energy_ev	2.338
PM7_COSMO_Area_square_ang	257.37
PM7_COSMO_Volue_cubic_ang	325.82
PM7_Electron_Affinity_ev	-2.338
PM7_Ionization_Energy_ev	10.037
PM7_Energy_Gap_ev	12.375
PM7_Global_Hardness_ev	6.1875
PM7_Global_Softness_ev	0.16161616161616163
PM7_Chemical_Potential_ev	-3.8495
PM7_Electronigativity_ev	3.8495
PM7_Back_Donation_Energy_ev	-1.546875
PM7_Electrophilicity_ev	1.197466686868687
OPENEYE_Name	(1~{R},2~{S},6~{S},7~{S},8~{S},10~{R})-8-(hydroxymethyl)-1,2,6-trimethyl-tricyclo[5.3.1.0^{2,6}]undecane-8,10-diol
SMILES	C1CC2(C3CC(C2(C1)C)(C(CC3(CO)O)O)C)C
Canonical_SMILES	OC[C@]1(O)C[C@@H](O)[C@@]2(C[C@H]1[C@]1(C)CCC[C@]21C)C
InChI	1/C15H26O3/c1-12-5-4-6-14(12,3)13(2)7-10(12)15(18,9-16)8-11(13)17/h10-11,16-18H,4-9H2,1-3H3
InChI_3D	1S/C15H26O3/c1-12-5-4-6-14(12,3)13(2)7-10(12)15(18,9-16)8-11(13)17/h10-11,16-18H,4-9H2,1-3H3/t10-,11+,12-,13-,14-,15+/m0/s1
AuxInfo	1/0/N:12,14,13,1,2,3,4,5,15,6,7,8,10,9,11,18,16,17/rA:44cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s2s6;s3s8;s4s7s9;s5s6;s8;s9;s10;s11;s7;s11;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;/rC:-3.98,.0225,0;-3.3821,.8278,0;-3.3989,-.7949,0;-.9001,-.0569,0;;-1.4992,.8696,0;-.4985,-.8692,0;-2.4315,.508,0;-2.4419,-.4949,0;-1.4992,-.8646,0;-.4956,.8696,0;-2.4713,2.2575,0;-1.6128,.0642,0;-1.6872,-1.8468,0;1.1511,1.462,0;1.1462,-1.4671,0;-.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;-.5156,.2627,0;-.5369,-.4005,0;.3839,.3203,0;.383,-.3214,0;-1.5912,1.3611,0;-.5864,-1.3614,0;-2.9712,2.2462,0;-1.9714,2.2689,0;-2.4827,2.7574,0;-1.8924,.4788,0;-1.3333,-.3503,0;-1.1983,.3438,0;-1.1962,-1.9408,0;-2.1783,-1.7527,0;-1.7813,-2.3378,0;.9818,1.9325,0;1.3203,.9915,0;1.2332,-1.9595,0;-.2838,2.1754,0;2.1807,2.2926,0;
Duplicates	CHEMBL5197301
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197301.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197301.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197301.sdf