CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7016 (3193)

Formula C₁₅H₂₂O₄

MW 266.34

InChIKey AMHCJQBKGMEAAJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 1.2488

PSA 74.6

MR 71.7586

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.65937

PM7_Total_Energy_ev -3320.07367

PM7_Electronic_Energy_ev -25330.00025

PM7_Dipole_Debye 5.91681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.985

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 265.56

PM7_COSMO_Volue_cubic_ang 330.66

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 9.985

PM7_Energy_Gap_ev 9.196

PM7_Global_Hardness_ev 4.598

PM7_Global_Softness_ev 0.21748586341887777

PM7_Chemical_Potential_ev -5.387

PM7_Electronigativity_ev 5.387

PM7_Back_Donation_Energy_ev -1.1495

PM7_Electrophilicity_ev 3.1556947585906916

OPENEYE_Name (1~{S},4~{S},4~{a}~{S},8~{a}~{S})-1,4-dihydroxy-5,5,8~{a}-trimethyl-4~{a},6,7,8-tetrahydro-4~{H}-naphthalene-1,2-dicarbaldehyde

SMILES C1=C(C(C2(CCCC(C2C1O)(C)C)C)(C=O)O)C=O

Canonical_SMILES O=CC1=C[C@H](O)[C@@H]2[C@]([C@@]1(O)C=O)(C)CCCC2(C)C

InChI 1/C15H22O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7-9,11-12,18-19H,4-6H2,1-3H3

InChI_3D 1S/C15H22O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7-9,11-12,18-19H,4-6H2,1-3H3/t11-,12-,14-,15+/m0/s1

AuxInfo 1/0/N:14,15,13,5,7,6,1,3,4,2,8,9,12,11,10,16,17,18,19/E:(1,2)/rA:41cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s1;s8;s2s4;s6s9s10;s7s9;s11;s12;s12;d3;d4;s8;s10;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;/rC:0,1.0057,0;;-.8653,-.5012,0;1.9909,-1.8399,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,1.5135,0;1.7358,1.0057,0;.8679,-.4978,0;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;.2236,2.2783,0;.2257,-1.2643,0;-.4337,1.2544,0;-.8646,-1.0012,0;2.4835,-1.7538,0;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;1.19,1.8959,0;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;.3937,2.7485,0;.397,-1.734,0;

Duplicates ChEBI7016

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7016.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7016.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7016.sdf

Formula	C₁₅H₂₂O₄
MW	266.34
InChIKey	AMHCJQBKGMEAAJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	1.2488
PSA	74.6
MR	71.7586
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.65937
PM7_Total_Energy_ev	-3320.07367
PM7_Electronic_Energy_ev	-25330.00025
PM7_Dipole_Debye	5.91681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.985
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	265.56
PM7_COSMO_Volue_cubic_ang	330.66
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	9.985
PM7_Energy_Gap_ev	9.196
PM7_Global_Hardness_ev	4.598
PM7_Global_Softness_ev	0.21748586341887777
PM7_Chemical_Potential_ev	-5.387
PM7_Electronigativity_ev	5.387
PM7_Back_Donation_Energy_ev	-1.1495
PM7_Electrophilicity_ev	3.1556947585906916
OPENEYE_Name	(1~{S},4~{S},4~{a}~{S},8~{a}~{S})-1,4-dihydroxy-5,5,8~{a}-trimethyl-4~{a},6,7,8-tetrahydro-4~{H}-naphthalene-1,2-dicarbaldehyde
SMILES	C1=C(C(C2(CCCC(C2C1O)(C)C)C)(C=O)O)C=O
Canonical_SMILES	O=CC1=C[C@H](O)[C@@H]2[C@]([C@@]1(O)C=O)(C)CCCC2(C)C
InChI	1/C15H22O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7-9,11-12,18-19H,4-6H2,1-3H3
InChI_3D	1S/C15H22O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7-9,11-12,18-19H,4-6H2,1-3H3/t11-,12-,14-,15+/m0/s1
AuxInfo	1/0/N:14,15,13,5,7,6,1,3,4,2,8,9,12,11,10,16,17,18,19/E:(1,2)/rA:41cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s1;s8;s2s4;s6s9s10;s7s9;s11;s12;s12;d3;d4;s8;s10;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;/rC:0,1.0057,0;;-.8653,-.5012,0;1.9909,-1.8399,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,1.5135,0;1.7358,1.0057,0;.8679,-.4978,0;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;.2236,2.2783,0;.2257,-1.2643,0;-.4337,1.2544,0;-.8646,-1.0012,0;2.4835,-1.7538,0;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;1.19,1.8959,0;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;.3937,2.7485,0;.397,-1.734,0;
Duplicates	ChEBI7016
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7016.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7016.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7016.sdf