CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181827_s0 (97228)

Formula C₁₅H₂₆O₃

MW 254.37

InChIKey FUVVLIGUEPFKDK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

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 0.57

logP 1.7223

PSA 60.69

MR 72.4824

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.6083

PM7_Total_Energy_ev -3079.48876

PM7_Electronic_Energy_ev -24279.48465

PM7_Dipole_Debye 3.87308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev 1.256

PM7_COSMO_Area_square_ang 269.07

PM7_COSMO_Volue_cubic_ang 333.63

PM7_Electron_Affinity_ev -1.256

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 10.487

PM7_Global_Hardness_ev 5.2435

PM7_Global_Softness_ev 0.19071231047964146

PM7_Chemical_Potential_ev -3.9875

PM7_Electronigativity_ev 3.9875

PM7_Back_Donation_Energy_ev -1.310875

PM7_Electrophilicity_ev 1.5161777677124058

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

SMILES C1=C(C(C2(CCCC(C2C1)(C)CO)CO)CO)C

Canonical_SMILES OC[C@@H]1C(=CC[C@@H]2[C@@]1(CO)CCC[C@]2(C)CO)C

InChI 1/C15H26O3/c1-11-4-5-13-14(2,9-17)6-3-7-15(13,10-18)12(11)8-16/h4,12-13,16-18H,3,5-10H2,1-2H3

InChI_3D 1S/C15H26O3/c1-11-4-5-13-14(2,9-17)6-3-7-15(13,10-18)12(11)8-16/h4,12-13,16-18H,3,5-10H2,1-2H3/t12-,13+,14-,15-/m1/s1

AuxInfo 1/0/N:11,12,4,1,3,6,5,13,15,14,2,7,8,10,9,16,18,17/rA:44cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;s2;s3;s5s7s8;s6s8;s2;s10;s7;s9;s10;s13;s14;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:0,1.0057,0;;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;-.8653,-.5012,0;1.9555,2.276,0;-.256,-1.8392,0;1.7352,-1.75,0;3.724,2.8547,0;-.8982,-2.6057,0;1.7341,-2.75,0;4.3656,3.6217,0;-.4337,1.2544,0;.5458,1.8959,0;1.19,1.8959,0;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;1.1888,-.8813,0;2.1697,.7573,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;.1273,-2.1603,0;-.6393,-1.5181,0;2.2352,-1.7505,0;1.2352,-1.7494,0;3.3405,3.1755,0;4.1075,2.5339,0;-.7269,-3.0754,0;2.1668,-3.0005,0;4.1939,4.0913,0;

Duplicates ChEBI181827_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181827_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181827_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181827_s0.sdf

Formula	C₁₅H₂₆O₃
MW	254.37
InChIKey	FUVVLIGUEPFKDK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
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	0.57
logP	1.7223
PSA	60.69
MR	72.4824
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.6083
PM7_Total_Energy_ev	-3079.48876
PM7_Electronic_Energy_ev	-24279.48465
PM7_Dipole_Debye	3.87308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	1.256
PM7_COSMO_Area_square_ang	269.07
PM7_COSMO_Volue_cubic_ang	333.63
PM7_Electron_Affinity_ev	-1.256
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	10.487
PM7_Global_Hardness_ev	5.2435
PM7_Global_Softness_ev	0.19071231047964146
PM7_Chemical_Potential_ev	-3.9875
PM7_Electronigativity_ev	3.9875
PM7_Back_Donation_Energy_ev	-1.310875
PM7_Electrophilicity_ev	1.5161777677124058
OPENEYE_Name	[(1~{R},4~{a}~{S},5~{S},8~{a}~{S})-5,8~{a}-bis(hydroxymethyl)-2,5-dimethyl-1,4,4~{a},6,7,8-hexahydronaphthalen-1-yl]methanol
SMILES	C1=C(C(C2(CCCC(C2C1)(C)CO)CO)CO)C
Canonical_SMILES	OC[C@@H]1C(=CC[C@@H]2[C@@]1(CO)CCC[C@]2(C)CO)C
InChI	1/C15H26O3/c1-11-4-5-13-14(2,9-17)6-3-7-15(13,10-18)12(11)8-16/h4,12-13,16-18H,3,5-10H2,1-2H3
InChI_3D	1S/C15H26O3/c1-11-4-5-13-14(2,9-17)6-3-7-15(13,10-18)12(11)8-16/h4,12-13,16-18H,3,5-10H2,1-2H3/t12-,13+,14-,15-/m1/s1
AuxInfo	1/0/N:11,12,4,1,3,6,5,13,15,14,2,7,8,10,9,16,18,17/rA:44cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;s2;s3;s5s7s8;s6s8;s2;s10;s7;s9;s10;s13;s14;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:0,1.0057,0;;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;-.8653,-.5012,0;1.9555,2.276,0;-.256,-1.8392,0;1.7352,-1.75,0;3.724,2.8547,0;-.8982,-2.6057,0;1.7341,-2.75,0;4.3656,3.6217,0;-.4337,1.2544,0;.5458,1.8959,0;1.19,1.8959,0;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;1.1888,-.8813,0;2.1697,.7573,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;.1273,-2.1603,0;-.6393,-1.5181,0;2.2352,-1.7505,0;1.2352,-1.7494,0;3.3405,3.1755,0;4.1075,2.5339,0;-.7269,-3.0754,0;2.1668,-3.0005,0;4.1939,4.0913,0;
Duplicates	ChEBI181827_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181827_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181827_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181827_s0.sdf