CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181609 (97095)

Formula C₁₆H₂₆O₃

MW 266.38

InChIKey RYBXJAJHOPCXHS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.3174

PSA 57.53

MR 76.6256

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.10156

PM7_Total_Energy_ev -3202.93629

PM7_Electronic_Energy_ev -25325.02019

PM7_Dipole_Debye 2.86893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.695

PM7_LUMO_Energy_ev 0.776

PM7_COSMO_Area_square_ang 285.61

PM7_COSMO_Volue_cubic_ang 352.23

PM7_Electron_Affinity_ev -0.776

PM7_Ionization_Energy_ev 9.695

PM7_Energy_Gap_ev 10.471

PM7_Global_Hardness_ev 5.2355

PM7_Global_Softness_ev 0.19100372457262918

PM7_Chemical_Potential_ev -4.4595

PM7_Electronigativity_ev 4.4595

PM7_Back_Donation_Energy_ev -1.308875

PM7_Electrophilicity_ev 1.8992589294241238

OPENEYE_Name 1-[(1~{R},2~{R},4~{a}~{R},6~{S},8~{a}~{S})-2-hydroxy-1,2,6-trimethyl-4~{a},5,6,7,8,8~{a}-hexahydronaphthalen-1-yl]-3-hydroxy-propan-1-one

SMILES C1=CC(C(C2C1CC(CC2)C)(C(=O)CCO)C)(C)O

Canonical_SMILES OCCC(=O)[C@]1(C)[C@H]2CC[C@@H](C[C@@H]2C=C[C@@]1(C)O)C

InChI 1/C16H26O3/c1-11-4-5-13-12(10-11)6-8-15(2,19)16(13,3)14(18)7-9-17/h6,8,11-13,17,19H,4-5,7,9-10H2,1-3H3

InChI_3D 1S/C16H26O3/c1-11-4-5-13-12(10-11)6-8-15(2,19)16(13,3)14(18)7-9-17/h6,8,11-13,17,19H,4-5,7,9-10H2,1-3H3/t11-,12-,13-,15+,16-/m0/s1

AuxInfo 1/0/N:12,13,14,5,4,1,15,2,16,6,9,7,8,3,10,11,19,17,18/rA:45cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s1s6;s4s7;s5s6;s2;s3s8s10;s9;s10;s11;s3;s15;d3;s10;s16;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s19;/rC:-2.6069,-.5,0;-3.4748,-.0022,0;-3.7344,2.8497,0;-.8736,1.5102,0;-.0013,1.0057,0;-.871,-.5011,0;-1.7377,-.0022,0;-1.739,1.0035,0;;-3.4748,1.0035,0;-2.6069,1.5113,0;1.7233,.3045,0;-4.4593,.828,0;-1.4794,2.8497,0;-3.3942,3.7901,0;-3.0539,4.7304,0;-4.7188,2.6742,0;-3.8204,1.9419,0;-2.7137,5.6708,0;-2.6071,-1,0;-3.9075,-.2528,0;-1.1965,1.892,0;-.5528,1.8937,0;.1697,1.4755,0;.4912,.9192,0;-.5498,-.8843,0;-1.1923,-.8842,0;-2.1704,.2483,0;-1.3051,.7551,0;.1707,-.4699,0;1.8103,-.1879,0;2.2157,.3915,0;1.6363,.7969,0;-4.3715,.3357,0;-4.547,1.3202,0;-4.9515,.7402,0;-1.8618,3.1718,0;-1.1573,3.2321,0;-1.097,2.5276,0;-2.924,3.62,0;-3.8643,3.9602,0;-2.5838,4.5603,0;-3.5241,4.9005,0;-4.3132,2.0268,0;-2.2215,5.7585,0;

Duplicates ChEBI181609

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181609.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181609.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181609.sdf

Formula	C₁₆H₂₆O₃
MW	266.38
InChIKey	RYBXJAJHOPCXHS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.3174
PSA	57.53
MR	76.6256
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.10156
PM7_Total_Energy_ev	-3202.93629
PM7_Electronic_Energy_ev	-25325.02019
PM7_Dipole_Debye	2.86893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.695
PM7_LUMO_Energy_ev	0.776
PM7_COSMO_Area_square_ang	285.61
PM7_COSMO_Volue_cubic_ang	352.23
PM7_Electron_Affinity_ev	-0.776
PM7_Ionization_Energy_ev	9.695
PM7_Energy_Gap_ev	10.471
PM7_Global_Hardness_ev	5.2355
PM7_Global_Softness_ev	0.19100372457262918
PM7_Chemical_Potential_ev	-4.4595
PM7_Electronigativity_ev	4.4595
PM7_Back_Donation_Energy_ev	-1.308875
PM7_Electrophilicity_ev	1.8992589294241238
OPENEYE_Name	1-[(1~{R},2~{R},4~{a}~{R},6~{S},8~{a}~{S})-2-hydroxy-1,2,6-trimethyl-4~{a},5,6,7,8,8~{a}-hexahydronaphthalen-1-yl]-3-hydroxy-propan-1-one
SMILES	C1=CC(C(C2C1CC(CC2)C)(C(=O)CCO)C)(C)O
Canonical_SMILES	OCCC(=O)[C@]1(C)[C@H]2CC[C@@H](C[C@@H]2C=C[C@@]1(C)O)C
InChI	1/C16H26O3/c1-11-4-5-13-12(10-11)6-8-15(2,19)16(13,3)14(18)7-9-17/h6,8,11-13,17,19H,4-5,7,9-10H2,1-3H3
InChI_3D	1S/C16H26O3/c1-11-4-5-13-12(10-11)6-8-15(2,19)16(13,3)14(18)7-9-17/h6,8,11-13,17,19H,4-5,7,9-10H2,1-3H3/t11-,12-,13-,15+,16-/m0/s1
AuxInfo	1/0/N:12,13,14,5,4,1,15,2,16,6,9,7,8,3,10,11,19,17,18/rA:45cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s1s6;s4s7;s5s6;s2;s3s8s10;s9;s10;s11;s3;s15;d3;s10;s16;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s19;/rC:-2.6069,-.5,0;-3.4748,-.0022,0;-3.7344,2.8497,0;-.8736,1.5102,0;-.0013,1.0057,0;-.871,-.5011,0;-1.7377,-.0022,0;-1.739,1.0035,0;;-3.4748,1.0035,0;-2.6069,1.5113,0;1.7233,.3045,0;-4.4593,.828,0;-1.4794,2.8497,0;-3.3942,3.7901,0;-3.0539,4.7304,0;-4.7188,2.6742,0;-3.8204,1.9419,0;-2.7137,5.6708,0;-2.6071,-1,0;-3.9075,-.2528,0;-1.1965,1.892,0;-.5528,1.8937,0;.1697,1.4755,0;.4912,.9192,0;-.5498,-.8843,0;-1.1923,-.8842,0;-2.1704,.2483,0;-1.3051,.7551,0;.1707,-.4699,0;1.8103,-.1879,0;2.2157,.3915,0;1.6363,.7969,0;-4.3715,.3357,0;-4.547,1.3202,0;-4.9515,.7402,0;-1.8618,3.1718,0;-1.1573,3.2321,0;-1.097,2.5276,0;-2.924,3.62,0;-3.8643,3.9602,0;-2.5838,4.5603,0;-3.5241,4.9005,0;-4.3132,2.0268,0;-2.2215,5.7585,0;
Duplicates	ChEBI181609
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181609.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181609.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181609.sdf