CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182067_s0 (97355)

Formula C₁₆H₂₄O₄

MW 280.36

InChIKey HRISLEUGLBNLRB-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 2.4113

PSA 74.6

MR 76.9376

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.27129

PM7_Total_Energy_ev -3470.68872

PM7_Electronic_Energy_ev -27386.27048

PM7_Dipole_Debye 3.11996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.51

PM7_LUMO_Energy_ev 0.553

PM7_COSMO_Area_square_ang 278.02

PM7_COSMO_Volue_cubic_ang 355.01

PM7_Electron_Affinity_ev -0.553

PM7_Ionization_Energy_ev 9.51

PM7_Energy_Gap_ev 10.063

PM7_Global_Hardness_ev 5.0315

PM7_Global_Softness_ev 0.19874788830368678

PM7_Chemical_Potential_ev -4.4785

PM7_Electronigativity_ev 4.4785

PM7_Back_Donation_Energy_ev -1.257875

PM7_Electrophilicity_ev 1.993139446487131

OPENEYE_Name 2-[(1~{R},2~{S},4~{a}~{S},8~{a}~{S})-4~{a}-formyl-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8~{a}-hexahydronaphthalen-1-yl]acetic acid

SMILES C1=C(C2(CCC(C(C2CC1)(C)CC(=O)O)C)C=O)CO

Canonical_SMILES OCC1=CCC[C@@H]2[C@@]1(C=O)CC[C@@H]([C@@]2(C)CC(=O)O)C

InChI 1/C16H24O4/c1-11-6-7-16(10-18)12(9-17)4-3-5-13(16)15(11,2)8-14(19)20/h4,10-11,13,17H,3,5-9H2,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C16H24O4/c1-11-6-7-16(10-18)12(9-17)4-3-5-13(16)15(11,2)8-14(19)20/h4,10-11,13,17H,3,5-9H2,1-2H3,(H,19,20)/t11-,13-,15+,16+/m0/s1

AuxInfo 1/1/N:13,14,5,1,6,7,8,16,15,3,10,2,9,4,12,11,20,17,18,19/E:(19,20)/F:13,14,5,1,6,7,8,16,15,3,10,2,9,4,12,11,20,17,19,18/rA:44cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;;s7;s6;s7;s2s3s8s9;s9s10;s10;s12;s2;s4s12;d3;d4;s4;s15;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;s20;/rC:;.8679,-.4978,0;.8716,.5009,0;4.3656,3.6217,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;2.6012,1.5124,0;5.1971,.7051,0;1.9555,2.276,0;.8676,-1.4978,0;3.724,2.8547,0;.0051,.0019,0;5.3507,3.4496,0;4.0222,4.5609,0;.8673,-2.4978,0;-.4327,-.2506,0;.8722,1.0009,0;-.4922,.9179,0;-.1728,1.4749,0;.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;2.1697,.7573,0;3.6445,1.4777,0;5.2836,1.1975,0;5.6896,.6185,0;5.1106,.2126,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;1.3676,-1.498,0;.3676,-1.4976,0;4.1075,2.5339,0;3.3405,3.1755,0;4.343,4.9444,0;1.3002,-2.7479,0;

Duplicates ChEBI182067_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182067_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182067_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182067_s0.sdf

Formula	C₁₆H₂₄O₄
MW	280.36
InChIKey	HRISLEUGLBNLRB-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	2.4113
PSA	74.6
MR	76.9376
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.27129
PM7_Total_Energy_ev	-3470.68872
PM7_Electronic_Energy_ev	-27386.27048
PM7_Dipole_Debye	3.11996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.51
PM7_LUMO_Energy_ev	0.553
PM7_COSMO_Area_square_ang	278.02
PM7_COSMO_Volue_cubic_ang	355.01
PM7_Electron_Affinity_ev	-0.553
PM7_Ionization_Energy_ev	9.51
PM7_Energy_Gap_ev	10.063
PM7_Global_Hardness_ev	5.0315
PM7_Global_Softness_ev	0.19874788830368678
PM7_Chemical_Potential_ev	-4.4785
PM7_Electronigativity_ev	4.4785
PM7_Back_Donation_Energy_ev	-1.257875
PM7_Electrophilicity_ev	1.993139446487131
OPENEYE_Name	2-[(1~{R},2~{S},4~{a}~{S},8~{a}~{S})-4~{a}-formyl-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8~{a}-hexahydronaphthalen-1-yl]acetic acid
SMILES	C1=C(C2(CCC(C(C2CC1)(C)CC(=O)O)C)C=O)CO
Canonical_SMILES	OCC1=CCC[C@@H]2[C@@]1(C=O)CC[C@@H]([C@@]2(C)CC(=O)O)C
InChI	1/C16H24O4/c1-11-6-7-16(10-18)12(9-17)4-3-5-13(16)15(11,2)8-14(19)20/h4,10-11,13,17H,3,5-9H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C16H24O4/c1-11-6-7-16(10-18)12(9-17)4-3-5-13(16)15(11,2)8-14(19)20/h4,10-11,13,17H,3,5-9H2,1-2H3,(H,19,20)/t11-,13-,15+,16+/m0/s1
AuxInfo	1/1/N:13,14,5,1,6,7,8,16,15,3,10,2,9,4,12,11,20,17,18,19/E:(19,20)/F:13,14,5,1,6,7,8,16,15,3,10,2,9,4,12,11,20,17,19,18/rA:44cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;;s7;s6;s7;s2s3s8s9;s9s10;s10;s12;s2;s4s12;d3;d4;s4;s15;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;s20;/rC:;.8679,-.4978,0;.8716,.5009,0;4.3656,3.6217,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;2.6012,1.5124,0;5.1971,.7051,0;1.9555,2.276,0;.8676,-1.4978,0;3.724,2.8547,0;.0051,.0019,0;5.3507,3.4496,0;4.0222,4.5609,0;.8673,-2.4978,0;-.4327,-.2506,0;.8722,1.0009,0;-.4922,.9179,0;-.1728,1.4749,0;.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;2.1697,.7573,0;3.6445,1.4777,0;5.2836,1.1975,0;5.6896,.6185,0;5.1106,.2126,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;1.3676,-1.498,0;.3676,-1.4976,0;4.1075,2.5339,0;3.3405,3.1755,0;4.343,4.9444,0;1.3002,-2.7479,0;
Duplicates	ChEBI182067_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182067_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182067_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182067_s0.sdf