CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38229 (12291)

Formula C₁₈H₂₂O₄

MW 302.37

InChIKey AWQLNKJBXASXDU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.5568

PSA 56.51

MR 85.1915

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.35736

PM7_Total_Energy_ev -3688.05787

PM7_Electronic_Energy_ev -28514.7368

PM7_Dipole_Debye 8.41196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.857

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 313.02

PM7_COSMO_Volue_cubic_ang 375.48

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 9.857

PM7_Energy_Gap_ev 8.732

PM7_Global_Hardness_ev 4.366

PM7_Global_Softness_ev 0.22904260192395787

PM7_Chemical_Potential_ev -5.491

PM7_Electronigativity_ev 5.491

PM7_Back_Donation_Energy_ev -1.0915

PM7_Electrophilicity_ev 3.4529410215300045

OPENEYE_Name 6-[(1~{R},2~{S},4~{a}~{R},8~{a}~{R})-2-methyl-1,2,4~{a},5,6,7,8,8~{a}-octahydronaphthalen-1-yl]-4-methoxy-2-oxo-pyran-3-carbaldehyde

SMILES c1c(c(c(=O)oc1C2C(C=CC3C2CCCC3)C)C=O)OC

Canonical_SMILES COc1cc(oc(=O)c1C=O)[C@@H]1[C@@H](C)C=C[C@@H]2[C@H]1CCCC2

InChI 1/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3

InChI_3D 1S/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13+,17+/m0/s1

AuxInfo 1/0/N:17,18,9,10,11,12,3,2,1,8,14,13,16,4,5,6,15,7,20,19,22,21/rA:44cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1d4;d1;s4;s4;;s9;s9;s10;s2s11;s3;s6s14;s12s13s15;s14;;d7;d8;s6s7;s5s18;s1;s2;s3;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:-.8675,.4975,0;-3.0755,4.2625,0;-2.0895,4.0926,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;2.3818,-.3797,0;-5.3527,2.8987,0;-5.0066,1.9545,0;-4.7064,3.6682,0;-4.0142,1.7798,0;-3.7212,3.4968,0;-1.7445,3.1479,0;-2.3856,2.3732,0;-3.375,2.5526,0;-.2316,4.0274,0;.866,-1.5,0;1.735,2.0001,0;3.2485,.119,0;0,2.0104,0;0,-1,0;-1.3001,.2469,0;-3.2468,4.7323,0;-1.769,4.4764,0;2.381,-.8797,0;-5.7854,2.6481,0;-5.6743,3.2816,0;-5.0061,1.4545,0;-5.4988,1.8669,0;-5.1396,3.918,0;-4.5361,4.1383,0;-3.5799,1.5319,0;-4.184,1.3095,0;-3.2288,3.4099,0;-1.4213,2.7664,0;-2.5571,1.9035,0;-3.8678,2.6371,0;-.4828,4.4596,0;.0197,3.5951,0;.2007,4.2786,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;

Duplicates ChEBI38229;ChEBI38240

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38229.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38229.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38229.sdf

Formula	C₁₈H₂₂O₄
MW	302.37
InChIKey	AWQLNKJBXASXDU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.5568
PSA	56.51
MR	85.1915
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.35736
PM7_Total_Energy_ev	-3688.05787
PM7_Electronic_Energy_ev	-28514.7368
PM7_Dipole_Debye	8.41196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.857
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	313.02
PM7_COSMO_Volue_cubic_ang	375.48
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	9.857
PM7_Energy_Gap_ev	8.732
PM7_Global_Hardness_ev	4.366
PM7_Global_Softness_ev	0.22904260192395787
PM7_Chemical_Potential_ev	-5.491
PM7_Electronigativity_ev	5.491
PM7_Back_Donation_Energy_ev	-1.0915
PM7_Electrophilicity_ev	3.4529410215300045
OPENEYE_Name	6-[(1~{R},2~{S},4~{a}~{R},8~{a}~{R})-2-methyl-1,2,4~{a},5,6,7,8,8~{a}-octahydronaphthalen-1-yl]-4-methoxy-2-oxo-pyran-3-carbaldehyde
SMILES	c1c(c(c(=O)oc1C2C(C=CC3C2CCCC3)C)C=O)OC
Canonical_SMILES	COc1cc(oc(=O)c1C=O)[C@@H]1[C@@H](C)C=C[C@@H]2[C@H]1CCCC2
InChI	1/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3
InChI_3D	1S/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13+,17+/m0/s1
AuxInfo	1/0/N:17,18,9,10,11,12,3,2,1,8,14,13,16,4,5,6,15,7,20,19,22,21/rA:44cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1d4;d1;s4;s4;;s9;s9;s10;s2s11;s3;s6s14;s12s13s15;s14;;d7;d8;s6s7;s5s18;s1;s2;s3;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:-.8675,.4975,0;-3.0755,4.2625,0;-2.0895,4.0926,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;2.3818,-.3797,0;-5.3527,2.8987,0;-5.0066,1.9545,0;-4.7064,3.6682,0;-4.0142,1.7798,0;-3.7212,3.4968,0;-1.7445,3.1479,0;-2.3856,2.3732,0;-3.375,2.5526,0;-.2316,4.0274,0;.866,-1.5,0;1.735,2.0001,0;3.2485,.119,0;0,2.0104,0;0,-1,0;-1.3001,.2469,0;-3.2468,4.7323,0;-1.769,4.4764,0;2.381,-.8797,0;-5.7854,2.6481,0;-5.6743,3.2816,0;-5.0061,1.4545,0;-5.4988,1.8669,0;-5.1396,3.918,0;-4.5361,4.1383,0;-3.5799,1.5319,0;-4.184,1.3095,0;-3.2288,3.4099,0;-1.4213,2.7664,0;-2.5571,1.9035,0;-3.8678,2.6371,0;-.4828,4.4596,0;.0197,3.5951,0;.2007,4.2786,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;
Duplicates	ChEBI38229;ChEBI38240
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38229.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38229.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38229.sdf