CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8305 (3718)

Formula C₁₅H₂₂O₂

MW 234.34

InChIKey AZJUJOFIHHNCSV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.1631

PSA 34.14

MR 69.397

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.18936

PM7_Total_Energy_ev -2729.82299

PM7_Electronic_Energy_ev -20333.82149

PM7_Dipole_Debye 5.02685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.721

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 254.57

PM7_COSMO_Volue_cubic_ang 310.39

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 9.721

PM7_Energy_Gap_ev 9.463

PM7_Global_Hardness_ev 4.7315

PM7_Global_Softness_ev 0.2113494663425975

PM7_Chemical_Potential_ev -4.9895

PM7_Electronigativity_ev 4.9895

PM7_Back_Donation_Energy_ev -1.182875

PM7_Electrophilicity_ev 2.6307841329388144

OPENEYE_Name (1~{R},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-1,4,4~{a},6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde

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

Canonical_SMILES O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O

InChI 1/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3

InChI_3D 1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13-,15+/m0/s1

AuxInfo 1/0/N:14,15,13,6,1,5,8,7,3,4,2,9,10,12,11,16,17/E:(1,2)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;;s6;s6;s2s4;s5;s7s9s10;s8s10;s11;s12;s12;d3;d4;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:0,1.0057,0;;-.8653,-.5012,0;1.9909,-1.8399,0;.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;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;-1.732,-.0025,0;1.6476,-2.7791,0;-.4337,1.2544,0;-.8646,-1.0012,0;2.4835,-1.7538,0;.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;.5468,-.8811,0;2.1697,.7573,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;

Duplicates ChEBI8305

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8305.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8305.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8305.sdf

Formula	C₁₅H₂₂O₂
MW	234.34
InChIKey	AZJUJOFIHHNCSV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.1631
PSA	34.14
MR	69.397
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.18936
PM7_Total_Energy_ev	-2729.82299
PM7_Electronic_Energy_ev	-20333.82149
PM7_Dipole_Debye	5.02685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.721
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	254.57
PM7_COSMO_Volue_cubic_ang	310.39
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	9.721
PM7_Energy_Gap_ev	9.463
PM7_Global_Hardness_ev	4.7315
PM7_Global_Softness_ev	0.2113494663425975
PM7_Chemical_Potential_ev	-4.9895
PM7_Electronigativity_ev	4.9895
PM7_Back_Donation_Energy_ev	-1.182875
PM7_Electrophilicity_ev	2.6307841329388144
OPENEYE_Name	(1~{R},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-1,4,4~{a},6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
SMILES	C1=C(C(C2(CCCC(C2C1)(C)C)C)C=O)C=O
Canonical_SMILES	O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O
InChI	1/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3
InChI_3D	1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13-,15+/m0/s1
AuxInfo	1/0/N:14,15,13,6,1,5,8,7,3,4,2,9,10,12,11,16,17/E:(1,2)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;;s6;s6;s2s4;s5;s7s9s10;s8s10;s11;s12;s12;d3;d4;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:0,1.0057,0;;-.8653,-.5012,0;1.9909,-1.8399,0;.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;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;-1.732,-.0025,0;1.6476,-2.7791,0;-.4337,1.2544,0;-.8646,-1.0012,0;2.4835,-1.7538,0;.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;.5468,-.8811,0;2.1697,.7573,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;
Duplicates	ChEBI8305
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8305.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8305.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8305.sdf