CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38235 (12292)

Formula C₁₈H₂₄O₄

MW 304.39

InChIKey YJHFAFJKTXEFDR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 3.2366

PSA 59.67

MR 85.9318

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.53138

PM7_Total_Energy_ev -3715.4909

PM7_Electronic_Energy_ev -29299.3285

PM7_Dipole_Debye 4.15437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.548

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 317.66

PM7_COSMO_Volue_cubic_ang 381.52

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 9.548

PM7_Energy_Gap_ev 8.931

PM7_Global_Hardness_ev 4.4655

PM7_Global_Softness_ev 0.22393908856790953

PM7_Chemical_Potential_ev -5.0825

PM7_Electronigativity_ev 5.0825

PM7_Back_Donation_Energy_ev -1.116375

PM7_Electrophilicity_ev 2.8923755738439145

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]-3-(hydroxymethyl)-4-methoxy-pyran-2-one

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

Canonical_SMILES COc1cc(oc(=O)c1CO)[C@@H]1[C@@H](C)C=C[C@@H]2[C@H]1CCCC2

InChI 1/C18H24O4/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/h7-9,11-13,17,19H,3-6,10H2,1-2H3

InChI_3D 1S/C18H24O4/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/h7-9,11-13,17,19H,3-6,10H2,1-2H3/t11-,12+,13+,17+/m0/s1

AuxInfo 1/0/N:16,17,8,9,10,11,3,2,1,18,13,12,15,4,5,6,14,7,21,19,22,20/rA:46cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1d4;d1;s4;;s8;s8;s9;s2s10;s3;s6s13;s11s12s14;s13;;s4;d7;s6s7;s18;s5s17;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;/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;-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;2.3818,-.3797,0;1.735,2.0001,0;0,2.0104,0;3.2471,-.881,0;0,-1,0;-1.3001,.2469,0;-3.2468,4.7323,0;-1.769,4.4764,0;-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;2.6324,.053,0;2.1311,-.8123,0;3.6804,-.6316,0;

Duplicates ChEBI38235;ChEBI38241

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38235.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38235.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38235.sdf

Formula	C₁₈H₂₄O₄
MW	304.39
InChIKey	YJHFAFJKTXEFDR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	3.2366
PSA	59.67
MR	85.9318
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.53138
PM7_Total_Energy_ev	-3715.4909
PM7_Electronic_Energy_ev	-29299.3285
PM7_Dipole_Debye	4.15437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.548
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	317.66
PM7_COSMO_Volue_cubic_ang	381.52
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	9.548
PM7_Energy_Gap_ev	8.931
PM7_Global_Hardness_ev	4.4655
PM7_Global_Softness_ev	0.22393908856790953
PM7_Chemical_Potential_ev	-5.0825
PM7_Electronigativity_ev	5.0825
PM7_Back_Donation_Energy_ev	-1.116375
PM7_Electrophilicity_ev	2.8923755738439145
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]-3-(hydroxymethyl)-4-methoxy-pyran-2-one
SMILES	c1c(c(c(=O)oc1C2C(C=CC3C2CCCC3)C)CO)OC
Canonical_SMILES	COc1cc(oc(=O)c1CO)[C@@H]1[C@@H](C)C=C[C@@H]2[C@H]1CCCC2
InChI	1/C18H24O4/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/h7-9,11-13,17,19H,3-6,10H2,1-2H3
InChI_3D	1S/C18H24O4/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/h7-9,11-13,17,19H,3-6,10H2,1-2H3/t11-,12+,13+,17+/m0/s1
AuxInfo	1/0/N:16,17,8,9,10,11,3,2,1,18,13,12,15,4,5,6,14,7,21,19,22,20/rA:46cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1d4;d1;s4;;s8;s8;s9;s2s10;s3;s6s13;s11s12s14;s13;;s4;d7;s6s7;s18;s5s17;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;/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;-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;2.3818,-.3797,0;1.735,2.0001,0;0,2.0104,0;3.2471,-.881,0;0,-1,0;-1.3001,.2469,0;-3.2468,4.7323,0;-1.769,4.4764,0;-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;2.6324,.053,0;2.1311,-.8123,0;3.6804,-.6316,0;
Duplicates	ChEBI38235;ChEBI38241
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38235.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38235.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38235.sdf