CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182785_s0 (97756)

Formula C₁₅H₂₆O₄

MW 270.37

InChIKey HUZKUSWQRONLOJ-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 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 0.8356

PSA 80.92

MR 73.6822

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.65229

PM7_Total_Energy_ev -3374.77306

PM7_Electronic_Energy_ev -27049.57484

PM7_Dipole_Debye 5.48208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.848

PM7_LUMO_Energy_ev 0.503

PM7_COSMO_Area_square_ang 268.71

PM7_COSMO_Volue_cubic_ang 340.84

PM7_Electron_Affinity_ev -0.503

PM7_Ionization_Energy_ev 9.848

PM7_Energy_Gap_ev 10.351

PM7_Global_Hardness_ev 5.1755

PM7_Global_Softness_ev 0.19321804656554922

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -1.293875

PM7_Electrophilicity_ev 2.1091929523717514

OPENEYE_Name (1~{R},4~{R},4~{a}~{S},8~{a}~{R})-3,4-bis(hydroxymethyl)-4~{a},8,8-trimethyl-5,6,7,8~{a}-tetrahydro-1~{H}-naphthalene-1,4-diol

SMILES C1=C(C(C2(CCCC(C2C1O)(C)C)C)(CO)O)CO

Canonical_SMILES OCC1=C[C@@H](O)[C@H]2[C@]([C@]1(O)CO)(C)CCCC2(C)C

InChI 1/C15H26O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7,11-12,16-19H,4-6,8-9H2,1-3H3

InChI_3D 1S/C15H26O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7,11-12,16-19H,4-6,8-9H2,1-3H3/t11-,12-,14+,15+/m1/s1

AuxInfo 1/0/N:12,13,11,3,5,4,1,14,15,2,6,7,10,9,8,18,19,16,17/E:(1,2)/rA:45cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s3;s1;s6;s2;s4s7s8;s5s7;s9;s10;s10;s2;s8;s6;s8;s14;s15;s1;s3;s3;s4;s4;s5;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;/rC:0,1.0057,0;;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,1.5135,0;1.7358,1.0057,0;.8679,-.4978,0;1.7371,0,0;2.6012,1.5124,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;-1.5143,-.8772,0;1.9909,-1.8399,0;.2236,2.2783,0;.2257,-1.2643,0;-2.3796,-1.3784,0;2.6327,-2.6069,0;-.4337,1.2544,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;1.19,1.8959,0;2.1697,.7573,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-1.2637,-1.3098,0;-1.7649,-.4445,0;2.3744,-1.5191,0;1.6075,-2.1608,0;.3937,2.7485,0;.397,-1.734,0;-2.3789,-1.8784,0;3.1252,-2.5207,0;

Duplicates ChEBI182785_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182785_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182785_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182785_s0.sdf

Formula	C₁₅H₂₆O₄
MW	270.37
InChIKey	HUZKUSWQRONLOJ-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	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	0.8356
PSA	80.92
MR	73.6822
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.65229
PM7_Total_Energy_ev	-3374.77306
PM7_Electronic_Energy_ev	-27049.57484
PM7_Dipole_Debye	5.48208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.848
PM7_LUMO_Energy_ev	0.503
PM7_COSMO_Area_square_ang	268.71
PM7_COSMO_Volue_cubic_ang	340.84
PM7_Electron_Affinity_ev	-0.503
PM7_Ionization_Energy_ev	9.848
PM7_Energy_Gap_ev	10.351
PM7_Global_Hardness_ev	5.1755
PM7_Global_Softness_ev	0.19321804656554922
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-1.293875
PM7_Electrophilicity_ev	2.1091929523717514
OPENEYE_Name	(1~{R},4~{R},4~{a}~{S},8~{a}~{R})-3,4-bis(hydroxymethyl)-4~{a},8,8-trimethyl-5,6,7,8~{a}-tetrahydro-1~{H}-naphthalene-1,4-diol
SMILES	C1=C(C(C2(CCCC(C2C1O)(C)C)C)(CO)O)CO
Canonical_SMILES	OCC1=C[C@@H](O)[C@H]2[C@]([C@]1(O)CO)(C)CCCC2(C)C
InChI	1/C15H26O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7,11-12,16-19H,4-6,8-9H2,1-3H3
InChI_3D	1S/C15H26O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7,11-12,16-19H,4-6,8-9H2,1-3H3/t11-,12-,14+,15+/m1/s1
AuxInfo	1/0/N:12,13,11,3,5,4,1,14,15,2,6,7,10,9,8,18,19,16,17/E:(1,2)/rA:45cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s3;s1;s6;s2;s4s7s8;s5s7;s9;s10;s10;s2;s8;s6;s8;s14;s15;s1;s3;s3;s4;s4;s5;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;/rC:0,1.0057,0;;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,1.5135,0;1.7358,1.0057,0;.8679,-.4978,0;1.7371,0,0;2.6012,1.5124,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;-1.5143,-.8772,0;1.9909,-1.8399,0;.2236,2.2783,0;.2257,-1.2643,0;-2.3796,-1.3784,0;2.6327,-2.6069,0;-.4337,1.2544,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;1.19,1.8959,0;2.1697,.7573,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-1.2637,-1.3098,0;-1.7649,-.4445,0;2.3744,-1.5191,0;1.6075,-2.1608,0;.3937,2.7485,0;.397,-1.734,0;-2.3789,-1.8784,0;3.1252,-2.5207,0;
Duplicates	ChEBI182785_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182785_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182785_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182785_s0.sdf