CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181857_s0 (97245)

Formula C₂₀H₃₂O₃

MW 320.47

InChIKey RNWHJFUXZQBBLK-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.8552

PSA 54.37

MR 95.0038

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.33686

PM7_Total_Energy_ev -3776.01809

PM7_Electronic_Energy_ev -32471.74217

PM7_Dipole_Debye 4.13916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.718

PM7_LUMO_Energy_ev 0.044

PM7_COSMO_Area_square_ang 346.41

PM7_COSMO_Volue_cubic_ang 430.49

PM7_Electron_Affinity_ev -0.044

PM7_Ionization_Energy_ev 9.718

PM7_Energy_Gap_ev 9.762

PM7_Global_Hardness_ev 4.881

PM7_Global_Softness_ev 0.2048760499897562

PM7_Chemical_Potential_ev -4.837

PM7_Electronigativity_ev 4.837

PM7_Back_Donation_Energy_ev -1.22025

PM7_Electrophilicity_ev 2.39669832001639

OPENEYE_Name (3~{S})-5-[(1~{S},2~{S},4~{a}~{R},8~{a}~{R})-1,2,4~{a},5-tetramethyl-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)C

Canonical_SMILES C[C@H](CC(=O)O)CC[C@@]1(C)[C@@H](C)CC[C@@]2([C@@H]1CC(=O)C=C2C)C

InChI 1/C20H32O3/c1-13(10-18(22)23)6-8-19(4)14(2)7-9-20(5)15(3)11-16(21)12-17(19)20/h11,13-14,17H,6-10,12H2,1-5H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H32O3/c1-13(10-18(22)23)6-8-19(4)14(2)7-9-20(5)15(3)11-16(21)12-17(19)20/h11,13-14,17H,6-10,12H2,1-5H3,(H,22,23)/t13-,14-,17+,19-,20-/m0/s1

AuxInfo 1/1/N:16,13,12,15,14,19,6,18,7,17,1,5,20,9,2,3,8,4,11,10,21,22,23/E:(22,23)/F:16,13,12,15,14,19,6,18,7,17,1,5,20,9,2,3,8,4,11,10,21,23,22/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;;s6;s5;s6;s2s7s8;s8s9;s2;s9;s10;s11;;s4;s11;s18;s16s17s19;d3;d4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;/rC:;.8679,-.4978,0;0,1.0057,0;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;.8676,-1.4978,0;5.1971,.7051,0;.8716,.5009,0;1.9555,2.276,0;4.2402,5.0304,0;5.6489,5.1558,0;3.724,2.8547,0;4.3656,3.6217,0;5.0073,4.3888,0;-.8675,1.5032,0;7.2756,5.7507,0;5.947,6.862,0;-.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;.3676,-1.4976,0;1.3676,-1.498,0;.8674,-1.9978,0;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;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 ChEBI181857_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181857_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181857_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181857_s0.sdf

Formula	C₂₀H₃₂O₃
MW	320.47
InChIKey	RNWHJFUXZQBBLK-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.8552
PSA	54.37
MR	95.0038
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.33686
PM7_Total_Energy_ev	-3776.01809
PM7_Electronic_Energy_ev	-32471.74217
PM7_Dipole_Debye	4.13916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.718
PM7_LUMO_Energy_ev	0.044
PM7_COSMO_Area_square_ang	346.41
PM7_COSMO_Volue_cubic_ang	430.49
PM7_Electron_Affinity_ev	-0.044
PM7_Ionization_Energy_ev	9.718
PM7_Energy_Gap_ev	9.762
PM7_Global_Hardness_ev	4.881
PM7_Global_Softness_ev	0.2048760499897562
PM7_Chemical_Potential_ev	-4.837
PM7_Electronigativity_ev	4.837
PM7_Back_Donation_Energy_ev	-1.22025
PM7_Electrophilicity_ev	2.39669832001639
OPENEYE_Name	(3~{S})-5-[(1~{S},2~{S},4~{a}~{R},8~{a}~{R})-1,2,4~{a},5-tetramethyl-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)C
Canonical_SMILES	C[C@H](CC(=O)O)CC[C@@]1(C)[C@@H](C)CC[C@@]2([C@@H]1CC(=O)C=C2C)C
InChI	1/C20H32O3/c1-13(10-18(22)23)6-8-19(4)14(2)7-9-20(5)15(3)11-16(21)12-17(19)20/h11,13-14,17H,6-10,12H2,1-5H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H32O3/c1-13(10-18(22)23)6-8-19(4)14(2)7-9-20(5)15(3)11-16(21)12-17(19)20/h11,13-14,17H,6-10,12H2,1-5H3,(H,22,23)/t13-,14-,17+,19-,20-/m0/s1
AuxInfo	1/1/N:16,13,12,15,14,19,6,18,7,17,1,5,20,9,2,3,8,4,11,10,21,22,23/E:(22,23)/F:16,13,12,15,14,19,6,18,7,17,1,5,20,9,2,3,8,4,11,10,21,23,22/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;;s6;s5;s6;s2s7s8;s8s9;s2;s9;s10;s11;;s4;s11;s18;s16s17s19;d3;d4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;/rC:;.8679,-.4978,0;0,1.0057,0;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;.8676,-1.4978,0;5.1971,.7051,0;.8716,.5009,0;1.9555,2.276,0;4.2402,5.0304,0;5.6489,5.1558,0;3.724,2.8547,0;4.3656,3.6217,0;5.0073,4.3888,0;-.8675,1.5032,0;7.2756,5.7507,0;5.947,6.862,0;-.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;.3676,-1.4976,0;1.3676,-1.498,0;.8674,-1.9978,0;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;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	ChEBI181857_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181857_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181857_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181857_s0.sdf