CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4343 (1706)

Formula C₁₅H₂₆O₂

MW 238.37

InChIKey XJXXJYGANFEEDD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

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 2.08

logP 2.8924

PSA 40.46

MR 71.6186

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.89453

PM7_Total_Energy_ev -2784.92381

PM7_Electronic_Energy_ev -21374.50333

PM7_Dipole_Debye 2.51796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev 1.408

PM7_COSMO_Area_square_ang 269.22

PM7_COSMO_Volue_cubic_ang 322.95

PM7_Electron_Affinity_ev -1.408

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 10.512

PM7_Global_Hardness_ev 5.256

PM7_Global_Softness_ev 0.1902587519025875

PM7_Chemical_Potential_ev -3.848

PM7_Electronigativity_ev 3.848

PM7_Back_Donation_Energy_ev -1.314

PM7_Electrophilicity_ev 1.4085905631659057

OPENEYE_Name (2~{S})-2-[(2~{R},8~{R},8~{a}~{R})-8,8~{a}-dimethyl-2,3,5,6,7,8-hexahydro-1~{H}-naphthalen-2-yl]propane-1,2-diol

SMILES C1=C2CCCC(C2(CC(C1)C(C)(CO)O)C)C

Canonical_SMILES OC[C@]([C@@H]1CC=C2[C@@](C1)(C)[C@H](C)CCC2)(O)C

InChI 1/C15H26O2/c1-11-5-4-6-12-7-8-13(9-14(11,12)2)15(3,17)10-16/h7,11,13,16-17H,4-6,8-10H2,1-3H3

InChI_3D 1S/C15H26O2/c1-11-5-4-6-12-7-8-13(9-14(11,12)2)15(3,17)10-16/h7,11,13,16-17H,4-6,8-10H2,1-3H3/t11-,13-,14-,15-/m1/s1

AuxInfo 1/0/N:11,12,13,5,6,4,1,3,7,14,9,2,8,10,15,16,17/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s5;;s3s7;s6;s2s7s9;s9;s10;;;s8s13s14;s14;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;/rC:-2.6069,-.5,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.871,-.5011,0;;-.0013,1.0057,0;-2.6069,1.5113,0;-3.4748,1.0035,0;-.8736,1.5102,0;-1.739,1.0035,0;.2492,2.8525,0;-.8711,.5067,0;-6.1821,.5207,0;-5.3732,1.6808,0;-5.1976,.6963,0;-5.5487,2.6652,0;-5.0221,-.2882,0;-2.6071,-1,0;-3.6449,-.4724,0;-3.9673,.0842,0;-.5498,-.8843,0;-1.1923,-.8842,0;.4924,.087,0;.1707,-.4699,0;.1697,1.4755,0;.4912,.9192,0;-2.929,1.8937,0;-2.2848,1.8937,0;-3.6476,1.4727,0;-1.1965,1.892,0;-.1343,3.1733,0;.6327,2.5317,0;.57,3.236,0;-.6227,.9406,0;-.4372,.2583,0;-1.1195,.0728,0;-6.2699,1.013,0;-6.0943,.0285,0;-6.6743,.433,0;-4.8809,1.7685,0;-5.8654,1.593,0;-5.1663,2.9874,0;-5.4045,-.6103,0;

Duplicates ChEBI4343

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4343.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4343.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4343.sdf

Formula	C₁₅H₂₆O₂
MW	238.37
InChIKey	XJXXJYGANFEEDD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
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	2.08
logP	2.8924
PSA	40.46
MR	71.6186
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.89453
PM7_Total_Energy_ev	-2784.92381
PM7_Electronic_Energy_ev	-21374.50333
PM7_Dipole_Debye	2.51796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	1.408
PM7_COSMO_Area_square_ang	269.22
PM7_COSMO_Volue_cubic_ang	322.95
PM7_Electron_Affinity_ev	-1.408
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	10.512
PM7_Global_Hardness_ev	5.256
PM7_Global_Softness_ev	0.1902587519025875
PM7_Chemical_Potential_ev	-3.848
PM7_Electronigativity_ev	3.848
PM7_Back_Donation_Energy_ev	-1.314
PM7_Electrophilicity_ev	1.4085905631659057
OPENEYE_Name	(2~{S})-2-[(2~{R},8~{R},8~{a}~{R})-8,8~{a}-dimethyl-2,3,5,6,7,8-hexahydro-1~{H}-naphthalen-2-yl]propane-1,2-diol
SMILES	C1=C2CCCC(C2(CC(C1)C(C)(CO)O)C)C
Canonical_SMILES	OC[C@]([C@@H]1CC=C2[C@@](C1)(C)[C@H](C)CCC2)(O)C
InChI	1/C15H26O2/c1-11-5-4-6-12-7-8-13(9-14(11,12)2)15(3,17)10-16/h7,11,13,16-17H,4-6,8-10H2,1-3H3
InChI_3D	1S/C15H26O2/c1-11-5-4-6-12-7-8-13(9-14(11,12)2)15(3,17)10-16/h7,11,13,16-17H,4-6,8-10H2,1-3H3/t11-,13-,14-,15-/m1/s1
AuxInfo	1/0/N:11,12,13,5,6,4,1,3,7,14,9,2,8,10,15,16,17/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s5;;s3s7;s6;s2s7s9;s9;s10;;;s8s13s14;s14;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;/rC:-2.6069,-.5,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.871,-.5011,0;;-.0013,1.0057,0;-2.6069,1.5113,0;-3.4748,1.0035,0;-.8736,1.5102,0;-1.739,1.0035,0;.2492,2.8525,0;-.8711,.5067,0;-6.1821,.5207,0;-5.3732,1.6808,0;-5.1976,.6963,0;-5.5487,2.6652,0;-5.0221,-.2882,0;-2.6071,-1,0;-3.6449,-.4724,0;-3.9673,.0842,0;-.5498,-.8843,0;-1.1923,-.8842,0;.4924,.087,0;.1707,-.4699,0;.1697,1.4755,0;.4912,.9192,0;-2.929,1.8937,0;-2.2848,1.8937,0;-3.6476,1.4727,0;-1.1965,1.892,0;-.1343,3.1733,0;.6327,2.5317,0;.57,3.236,0;-.6227,.9406,0;-.4372,.2583,0;-1.1195,.0728,0;-6.2699,1.013,0;-6.0943,.0285,0;-6.6743,.433,0;-4.8809,1.7685,0;-5.8654,1.593,0;-5.1663,2.9874,0;-5.4045,-.6103,0;
Duplicates	ChEBI4343
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4343.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4343.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4343.sdf