CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181290_s0 (96896)

Formula C₁₅H₂₄O₂

MW 236.35

InChIKey WNLDVGWQXMRYIC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.912

PSA 29.46

MR 69.1298

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.89796

PM7_Total_Energy_ev -2757.13146

PM7_Electronic_Energy_ev -21345.12291

PM7_Dipole_Debye 3.58502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev 1.116

PM7_COSMO_Area_square_ang 251.61

PM7_COSMO_Volue_cubic_ang 309.83

PM7_Electron_Affinity_ev -1.116

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 10.032

PM7_Global_Hardness_ev 5.016

PM7_Global_Softness_ev 0.19936204146730463

PM7_Chemical_Potential_ev -3.9

PM7_Electronigativity_ev 3.9

PM7_Back_Donation_Energy_ev -1.254

PM7_Electrophilicity_ev 1.5161483253588517

OPENEYE_Name [(5~{a}~{S},6~{S},9~{a}~{S})-6,9~{a}-dimethyl-1,3,4,5,5~{a},7,8,9-octahydrobenzo[e]isobenzofuran-6-yl]methanol

SMILES C12=C(COC1)C3(CCCC(C3CC2)(C)CO)C

Canonical_SMILES OC[C@@]1(C)CCC[C@]2([C@@H]1CCC1=C2COC1)C

InChI 1/C15H24O2/c1-14(10-16)6-3-7-15(2)12-9-17-8-11(12)4-5-13(14)15/h13,16H,3-10H2,1-2H3

InChI_3D 1S/C15H24O2/c1-14(10-16)6-3-7-15(2)12-9-17-8-11(12)4-5-13(14)15/h13,16H,3-10H2,1-2H3/t13-,14-,15-/m1/s1

AuxInfo 1/0/N:14,13,7,3,6,9,8,4,5,15,1,2,10,12,11,17,16/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s2;s3;;s7;s7;s6;s2s8s10;s9s10;s11;s12;s12;s4s5;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s17;/rC:3.4726,1.0054,0;2.6012,1.5124,0;3.4748,.0022,0;4.224,1.6775,0;2.814,2.4976,0;2.6038,-.4989,0;0,1.0056,0;.8679,1.5134,0;;1.7371,0,0;1.7358,1.0056,0;.8679,-.4978,0;3.2459,1.89,0;-.256,-1.8392,0;1.9909,-1.8399,0;3.817,2.5999,0;2.6327,-2.6069,0;3.9671,.0895,0;3.6457,-.4677,0;4.6578,1.9261,0;4.5166,1.272,0;2.3169,2.5515,0;2.8156,2.9976,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8958,0;1.19,1.8958,0;-.1701,-.4702,0;-.4925,.0864,0;1.3044,.2505,0;3.4986,1.4585,0;2.9932,2.3214,0;3.6774,2.1426,0;-.6393,-1.5181,0;.1273,-2.1603,0;-.5771,-2.2225,0;2.3744,-1.5191,0;1.6075,-2.1608,0;3.1252,-2.5207,0;

Duplicates ChEBI181290_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181290_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181290_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181290_s0.sdf

Formula	C₁₅H₂₄O₂
MW	236.35
InChIKey	WNLDVGWQXMRYIC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.912
PSA	29.46
MR	69.1298
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.89796
PM7_Total_Energy_ev	-2757.13146
PM7_Electronic_Energy_ev	-21345.12291
PM7_Dipole_Debye	3.58502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	1.116
PM7_COSMO_Area_square_ang	251.61
PM7_COSMO_Volue_cubic_ang	309.83
PM7_Electron_Affinity_ev	-1.116
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	10.032
PM7_Global_Hardness_ev	5.016
PM7_Global_Softness_ev	0.19936204146730463
PM7_Chemical_Potential_ev	-3.9
PM7_Electronigativity_ev	3.9
PM7_Back_Donation_Energy_ev	-1.254
PM7_Electrophilicity_ev	1.5161483253588517
OPENEYE_Name	[(5~{a}~{S},6~{S},9~{a}~{S})-6,9~{a}-dimethyl-1,3,4,5,5~{a},7,8,9-octahydrobenzo[e]isobenzofuran-6-yl]methanol
SMILES	C12=C(COC1)C3(CCCC(C3CC2)(C)CO)C
Canonical_SMILES	OC[C@@]1(C)CCC[C@]2([C@@H]1CCC1=C2COC1)C
InChI	1/C15H24O2/c1-14(10-16)6-3-7-15(2)12-9-17-8-11(12)4-5-13(14)15/h13,16H,3-10H2,1-2H3
InChI_3D	1S/C15H24O2/c1-14(10-16)6-3-7-15(2)12-9-17-8-11(12)4-5-13(14)15/h13,16H,3-10H2,1-2H3/t13-,14-,15-/m1/s1
AuxInfo	1/0/N:14,13,7,3,6,9,8,4,5,15,1,2,10,12,11,17,16/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s2;s3;;s7;s7;s6;s2s8s10;s9s10;s11;s12;s12;s4s5;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s17;/rC:3.4726,1.0054,0;2.6012,1.5124,0;3.4748,.0022,0;4.224,1.6775,0;2.814,2.4976,0;2.6038,-.4989,0;0,1.0056,0;.8679,1.5134,0;;1.7371,0,0;1.7358,1.0056,0;.8679,-.4978,0;3.2459,1.89,0;-.256,-1.8392,0;1.9909,-1.8399,0;3.817,2.5999,0;2.6327,-2.6069,0;3.9671,.0895,0;3.6457,-.4677,0;4.6578,1.9261,0;4.5166,1.272,0;2.3169,2.5515,0;2.8156,2.9976,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8958,0;1.19,1.8958,0;-.1701,-.4702,0;-.4925,.0864,0;1.3044,.2505,0;3.4986,1.4585,0;2.9932,2.3214,0;3.6774,2.1426,0;-.6393,-1.5181,0;.1273,-2.1603,0;-.5771,-2.2225,0;2.3744,-1.5191,0;1.6075,-2.1608,0;3.1252,-2.5207,0;
Duplicates	ChEBI181290_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181290_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181290_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181290_s0.sdf