CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189141 (103391)

Formula C₁₆H₂₆O₄

MW 282.38

InChIKey OUZGQMNHNDSUKM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 1.2898

PSA 77.76

MR 77.7874

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.91138

PM7_Total_Energy_ev -3497.86118

PM7_Electronic_Energy_ev -27539.5631

PM7_Dipole_Debye 4.27946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.822

PM7_LUMO_Energy_ev 0.497

PM7_COSMO_Area_square_ang 294.36

PM7_COSMO_Volue_cubic_ang 361.16

PM7_Electron_Affinity_ev -0.497

PM7_Ionization_Energy_ev 9.822

PM7_Energy_Gap_ev 10.319

PM7_Global_Hardness_ev 5.1595

PM7_Global_Softness_ev 0.19381723035177828

PM7_Chemical_Potential_ev -4.6625

PM7_Electronigativity_ev 4.6625

PM7_Back_Donation_Energy_ev -1.289875

PM7_Electrophilicity_ev 2.1066873001259814

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

SMILES C1=CC(C(C2C1CC(CC2)CO)(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)CO

InChI 1/C16H26O4/c1-15(20)7-5-12-9-11(10-18)3-4-13(12)16(15,2)14(19)6-8-17/h5,7,11-13,17-18,20H,3-4,6,8-10H2,1-2H3

InChI_3D 1S/C16H26O4/c1-15(20)7-5-12-9-11(10-18)3-4-13(12)16(15,2)14(19)6-8-17/h5,7,11-13,17-18,20H,3-4,6,8-10H2,1-2H3/t11-,12-,13+,15-,16-/m1/s1

AuxInfo 1/0/N:12,13,5,4,1,14,2,16,6,15,9,7,8,3,10,11,20,19,17,18/rA:46cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s1s6;s4s7;s5s6;s2;s3s8s10;s10;s11;s3;s9;s14;d3;s10;s15;s16;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;/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;-4.4593,.828,0;-1.4794,2.8497,0;-3.3942,3.7901,0;1.7233,.3045,0;-3.0539,4.7304,0;-4.7188,2.6742,0;-3.8204,1.9419,0;2.7081,.4785,0;-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;-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;1.6363,.7969,0;1.8103,-.1879,0;-2.5838,4.5603,0;-3.5241,4.9005,0;-4.3132,2.0268,0;2.8789,.9484,0;-2.2215,5.7585,0;

Duplicates ChEBI189141

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189141.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189141.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189141.sdf

Formula	C₁₆H₂₆O₄
MW	282.38
InChIKey	OUZGQMNHNDSUKM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	1.2898
PSA	77.76
MR	77.7874
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.91138
PM7_Total_Energy_ev	-3497.86118
PM7_Electronic_Energy_ev	-27539.5631
PM7_Dipole_Debye	4.27946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.822
PM7_LUMO_Energy_ev	0.497
PM7_COSMO_Area_square_ang	294.36
PM7_COSMO_Volue_cubic_ang	361.16
PM7_Electron_Affinity_ev	-0.497
PM7_Ionization_Energy_ev	9.822
PM7_Energy_Gap_ev	10.319
PM7_Global_Hardness_ev	5.1595
PM7_Global_Softness_ev	0.19381723035177828
PM7_Chemical_Potential_ev	-4.6625
PM7_Electronigativity_ev	4.6625
PM7_Back_Donation_Energy_ev	-1.289875
PM7_Electrophilicity_ev	2.1066873001259814
OPENEYE_Name	1-[(1~{S},2~{R},4~{a}~{S},6~{R},8~{a}~{S})-2-hydroxy-6-(hydroxymethyl)-1,2-dimethyl-4~{a},5,6,7,8,8~{a}-hexahydronaphthalen-1-yl]-3-hydroxy-propan-1-one
SMILES	C1=CC(C(C2C1CC(CC2)CO)(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)CO
InChI	1/C16H26O4/c1-15(20)7-5-12-9-11(10-18)3-4-13(12)16(15,2)14(19)6-8-17/h5,7,11-13,17-18,20H,3-4,6,8-10H2,1-2H3
InChI_3D	1S/C16H26O4/c1-15(20)7-5-12-9-11(10-18)3-4-13(12)16(15,2)14(19)6-8-17/h5,7,11-13,17-18,20H,3-4,6,8-10H2,1-2H3/t11-,12-,13+,15-,16-/m1/s1
AuxInfo	1/0/N:12,13,5,4,1,14,2,16,6,15,9,7,8,3,10,11,20,19,17,18/rA:46cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s1s6;s4s7;s5s6;s2;s3s8s10;s10;s11;s3;s9;s14;d3;s10;s15;s16;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;/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;-4.4593,.828,0;-1.4794,2.8497,0;-3.3942,3.7901,0;1.7233,.3045,0;-3.0539,4.7304,0;-4.7188,2.6742,0;-3.8204,1.9419,0;2.7081,.4785,0;-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;-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;1.6363,.7969,0;1.8103,-.1879,0;-2.5838,4.5603,0;-3.5241,4.9005,0;-4.3132,2.0268,0;2.8789,.9484,0;-2.2215,5.7585,0;
Duplicates	ChEBI189141
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189141.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189141.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189141.sdf