CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181996_s0 (97311)

Formula C₂₂H₃₄O₅

MW 378.51

InChIKey OLDFOHABNQZMKB-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.3984

PSA 80.67

MR 105.903

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.39478

PM7_Total_Energy_ev -4639.32599

PM7_Electronic_Energy_ev -41195.96416

PM7_Dipole_Debye 4.34702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.936

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 393.57

PM7_COSMO_Volue_cubic_ang 490.58

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 9.936

PM7_Energy_Gap_ev 9.493

PM7_Global_Hardness_ev 4.7465

PM7_Global_Softness_ev 0.21068155482987463

PM7_Chemical_Potential_ev -5.1895

PM7_Electronigativity_ev 5.1895

PM7_Back_Donation_Energy_ev -1.186625

PM7_Electrophilicity_ev 2.836923022226904

OPENEYE_Name (3~{S})-5-[(1~{S},2~{S},4~{a}~{R},8~{a}~{R})-5-(acetoxymethyl)-1,2,4~{a}-trimethyl-7-oxo-3,4,8,8~{a}-tetrahydro-2~{H}-naphthalen-1-yl]-3-methyl-pentanoic acid

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

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

InChI 1/C22H34O5/c1-14(10-20(25)26)6-8-21(4)15(2)7-9-22(5)17(13-27-16(3)23)11-18(24)12-19(21)22/h11,14-15,19H,6-10,12-13H2,1-5H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H34O5/c1-14(10-20(25)26)6-8-21(4)15(2)7-9-22(5)17(13-27-16(3)23)11-18(24)12-19(21)22/h11,14-15,19H,6-10,12-13H2,1-5H3,(H,25,26)/t14-,15-,19+,21-,22-/m0/s1

AuxInfo 1/1/N:17,14,13,16,15,21,7,20,8,19,1,6,18,22,10,4,2,3,9,5,12,11,24,23,25,26,27/E:(25,26)/F:17,14,13,16,15,21,7,20,8,19,1,6,18,22,10,4,2,3,9,5,12,11,24,23,26,25,27/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s3;;s7;s6;s7;s2s8s9;s9s10;s4;s10;s11;s12;;s2;s5;s12;s20;s17s19s21;d3;d4;d5;s5;s4s18;s1;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;/rC:;.8679,-.4978,0;0,1.0057,0;.0011,-2.9975,0;6.2905,5.9228,0;.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;.0007,-3.9975,0;5.1971,.7051,0;.8716,.5009,0;1.9555,2.276,0;4.2402,5.0304,0;.8676,-1.4978,0;5.6489,5.1558,0;3.724,2.8547,0;4.3656,3.6217,0;5.0073,4.3888,0;-.8675,1.5032,0;-.8648,-2.4972,0;7.2756,5.7507,0;5.947,6.862,0;.8673,-2.4978,0;-.4327,-.2506,0;.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;-.4993,-3.9974,0;.5007,-3.9977,0;.0006,-4.4975,0;5.2836,1.1975,0;5.6896,.6185,0;5.1106,.2126,0;.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;3.9194,4.6469,0;4.561,5.4139,0;3.8567,5.3512,0;.3676,-1.4976,0;1.3676,-1.498,0;6.0324,4.835,0;5.2654,5.4766,0;4.1075,2.5339,0;3.3405,3.1755,0;4.7492,3.3009,0;3.9821,3.9425,0;5.3908,4.0679,0;6.2678,7.2455,0;

Duplicates ChEBI181996_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181996_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181996_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181996_s0.sdf

Formula	C₂₂H₃₄O₅
MW	378.51
InChIKey	OLDFOHABNQZMKB-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.3984
PSA	80.67
MR	105.903
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.39478
PM7_Total_Energy_ev	-4639.32599
PM7_Electronic_Energy_ev	-41195.96416
PM7_Dipole_Debye	4.34702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.936
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	393.57
PM7_COSMO_Volue_cubic_ang	490.58
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	9.936
PM7_Energy_Gap_ev	9.493
PM7_Global_Hardness_ev	4.7465
PM7_Global_Softness_ev	0.21068155482987463
PM7_Chemical_Potential_ev	-5.1895
PM7_Electronigativity_ev	5.1895
PM7_Back_Donation_Energy_ev	-1.186625
PM7_Electrophilicity_ev	2.836923022226904
OPENEYE_Name	(3~{S})-5-[(1~{S},2~{S},4~{a}~{R},8~{a}~{R})-5-(acetoxymethyl)-1,2,4~{a}-trimethyl-7-oxo-3,4,8,8~{a}-tetrahydro-2~{H}-naphthalen-1-yl]-3-methyl-pentanoic acid
SMILES	C1=C(C2(CCC(C(C2CC1=O)(C)CCC(C)CC(=O)O)C)C)COC(=O)C
Canonical_SMILES	CC(=O)OCC1=CC(=O)C[C@H]2[C@@]1(C)CC[C@@H]([C@]2(C)CC[C@@H](CC(=O)O)C)C
InChI	1/C22H34O5/c1-14(10-20(25)26)6-8-21(4)15(2)7-9-22(5)17(13-27-16(3)23)11-18(24)12-19(21)22/h11,14-15,19H,6-10,12-13H2,1-5H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H34O5/c1-14(10-20(25)26)6-8-21(4)15(2)7-9-22(5)17(13-27-16(3)23)11-18(24)12-19(21)22/h11,14-15,19H,6-10,12-13H2,1-5H3,(H,25,26)/t14-,15-,19+,21-,22-/m0/s1
AuxInfo	1/1/N:17,14,13,16,15,21,7,20,8,19,1,6,18,22,10,4,2,3,9,5,12,11,24,23,25,26,27/E:(25,26)/F:17,14,13,16,15,21,7,20,8,19,1,6,18,22,10,4,2,3,9,5,12,11,24,23,26,25,27/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s3;;s7;s6;s7;s2s8s9;s9s10;s4;s10;s11;s12;;s2;s5;s12;s20;s17s19s21;d3;d4;d5;s5;s4s18;s1;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;/rC:;.8679,-.4978,0;0,1.0057,0;.0011,-2.9975,0;6.2905,5.9228,0;.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;.0007,-3.9975,0;5.1971,.7051,0;.8716,.5009,0;1.9555,2.276,0;4.2402,5.0304,0;.8676,-1.4978,0;5.6489,5.1558,0;3.724,2.8547,0;4.3656,3.6217,0;5.0073,4.3888,0;-.8675,1.5032,0;-.8648,-2.4972,0;7.2756,5.7507,0;5.947,6.862,0;.8673,-2.4978,0;-.4327,-.2506,0;.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;-.4993,-3.9974,0;.5007,-3.9977,0;.0006,-4.4975,0;5.2836,1.1975,0;5.6896,.6185,0;5.1106,.2126,0;.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;3.9194,4.6469,0;4.561,5.4139,0;3.8567,5.3512,0;.3676,-1.4976,0;1.3676,-1.498,0;6.0324,4.835,0;5.2654,5.4766,0;4.1075,2.5339,0;3.3405,3.1755,0;4.7492,3.3009,0;3.9821,3.9425,0;5.3908,4.0679,0;6.2678,7.2455,0;
Duplicates	ChEBI181996_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181996_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181996_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181996_s0.sdf