CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9477 (4323)

Formula C₁₅H₂₂O₂

MW 234.34

InChIKey YGPYHQDJFQOKLN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 3.244

PSA 33.37

MR 68.7738

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.76294

PM7_Total_Energy_ev -2730.32279

PM7_Electronic_Energy_ev -20599.96244

PM7_Dipole_Debye 1.74142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.613

PM7_LUMO_Energy_ev 0.88

PM7_COSMO_Area_square_ang 254.87

PM7_COSMO_Volue_cubic_ang 303.79

PM7_Electron_Affinity_ev -0.88

PM7_Ionization_Energy_ev 8.613

PM7_Energy_Gap_ev 9.493

PM7_Global_Hardness_ev 4.7465

PM7_Global_Softness_ev 0.21068155482987463

PM7_Chemical_Potential_ev -3.8665

PM7_Electronigativity_ev 3.8665

PM7_Back_Donation_Energy_ev -1.186625

PM7_Electrophilicity_ev 1.5748258980301275

OPENEYE_Name (4~{a}~{R},5~{S},8~{a}~{S})-3,4~{a},5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f]benzofuran-8~{a}-ol

SMILES c1c(c2c(o1)CC3(CCCC(C3(C2)C)C)O)C

Canonical_SMILES C[C@H]1CCC[C@]2([C@]1(C)Cc1c(C2)occ1C)O

InChI 1/C15H22O2/c1-10-9-17-13-8-15(16)6-4-5-11(2)14(15,3)7-12(10)13/h9,11,16H,4-8H2,1-3H3

InChI_3D 1S/C15H22O2/c1-10-9-17-13-8-15(16)6-4-5-11(2)14(15,3)7-12(10)13/h9,11,16H,4-8H2,1-3H3/t11-,14+,15-/m0/s1

AuxInfo 1/0/N:13,14,15,7,8,9,5,6,1,3,10,2,4,11,12,17,16/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s2;s4;;s7;s7;s8;s5s10;s6s9s11;s3;s10;s11;s1s4;s12;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:5.0282,.4889,0;3.4868,-.0107,0;4.4389,-.3208,0;3.4876,.9907,0;2.6071,-.5099,0;2.6189,1.5014,0;.0051,1.0096,0;;.8772,1.5129,0;.8671,-.5065,0;1.744,-.0048,0;1.7499,1.0008,0;4.7472,-1.2721,0;1.5066,-1.2753,0;2.6129,.4901,0;4.4402,1.2993,0;.8807,.5064,0;5.5282,.4885,0;2.9258,-.8951,0;2.2833,-.8909,0;2.2988,1.8855,0;2.9424,1.8826,0;-.4876,.9245,0;-.1651,1.4798,0;-.1734,-.469,0;-.492,.0893,0;.5568,1.8967,0;1.2004,1.8944,0;.5439,-.888,0;5.2228,-1.1179,0;4.2715,-1.4262,0;4.9013,-1.7477,0;1.891,-.9556,0;1.1222,-1.595,0;1.8263,-1.6597,0;2.8604,.0556,0;2.3655,.9246,0;3.0474,.7376,0;.8774,.0064,0;

Duplicates ChEBI9477

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9477.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9477.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9477.sdf

Formula	C₁₅H₂₂O₂
MW	234.34
InChIKey	YGPYHQDJFQOKLN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	3.244
PSA	33.37
MR	68.7738
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.76294
PM7_Total_Energy_ev	-2730.32279
PM7_Electronic_Energy_ev	-20599.96244
PM7_Dipole_Debye	1.74142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.613
PM7_LUMO_Energy_ev	0.88
PM7_COSMO_Area_square_ang	254.87
PM7_COSMO_Volue_cubic_ang	303.79
PM7_Electron_Affinity_ev	-0.88
PM7_Ionization_Energy_ev	8.613
PM7_Energy_Gap_ev	9.493
PM7_Global_Hardness_ev	4.7465
PM7_Global_Softness_ev	0.21068155482987463
PM7_Chemical_Potential_ev	-3.8665
PM7_Electronigativity_ev	3.8665
PM7_Back_Donation_Energy_ev	-1.186625
PM7_Electrophilicity_ev	1.5748258980301275
OPENEYE_Name	(4~{a}~{R},5~{S},8~{a}~{S})-3,4~{a},5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f]benzofuran-8~{a}-ol
SMILES	c1c(c2c(o1)CC3(CCCC(C3(C2)C)C)O)C
Canonical_SMILES	C[C@H]1CCC[C@]2([C@]1(C)Cc1c(C2)occ1C)O
InChI	1/C15H22O2/c1-10-9-17-13-8-15(16)6-4-5-11(2)14(15,3)7-12(10)13/h9,11,16H,4-8H2,1-3H3
InChI_3D	1S/C15H22O2/c1-10-9-17-13-8-15(16)6-4-5-11(2)14(15,3)7-12(10)13/h9,11,16H,4-8H2,1-3H3/t11-,14+,15-/m0/s1
AuxInfo	1/0/N:13,14,15,7,8,9,5,6,1,3,10,2,4,11,12,17,16/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s2;s4;;s7;s7;s8;s5s10;s6s9s11;s3;s10;s11;s1s4;s12;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:5.0282,.4889,0;3.4868,-.0107,0;4.4389,-.3208,0;3.4876,.9907,0;2.6071,-.5099,0;2.6189,1.5014,0;.0051,1.0096,0;;.8772,1.5129,0;.8671,-.5065,0;1.744,-.0048,0;1.7499,1.0008,0;4.7472,-1.2721,0;1.5066,-1.2753,0;2.6129,.4901,0;4.4402,1.2993,0;.8807,.5064,0;5.5282,.4885,0;2.9258,-.8951,0;2.2833,-.8909,0;2.2988,1.8855,0;2.9424,1.8826,0;-.4876,.9245,0;-.1651,1.4798,0;-.1734,-.469,0;-.492,.0893,0;.5568,1.8967,0;1.2004,1.8944,0;.5439,-.888,0;5.2228,-1.1179,0;4.2715,-1.4262,0;4.9013,-1.7477,0;1.891,-.9556,0;1.1222,-1.595,0;1.8263,-1.6597,0;2.8604,.0556,0;2.3655,.9246,0;3.0474,.7376,0;.8774,.0064,0;
Duplicates	ChEBI9477
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9477.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9477.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9477.sdf