CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181048_s0 (96759)

Formula C₂₀H₃₂O₃

MW 320.47

InChIKey BARZJLALPXZLMN-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 3

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 3.68

logP 4.9993

PSA 54.37

MR 95.0038

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.542

PM7_Total_Energy_ev -3776.26514

PM7_Electronic_Energy_ev -32836.33867

PM7_Dipole_Debye 3.24303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.453

PM7_LUMO_Energy_ev 0.182

PM7_COSMO_Area_square_ang 341.66

PM7_COSMO_Volue_cubic_ang 435.29

PM7_Electron_Affinity_ev -0.182

PM7_Ionization_Energy_ev 9.453

PM7_Energy_Gap_ev 9.635

PM7_Global_Hardness_ev 4.8175

PM7_Global_Softness_ev 0.2075765438505449

PM7_Chemical_Potential_ev -4.6355

PM7_Electronigativity_ev 4.6355

PM7_Back_Donation_Energy_ev -1.204375

PM7_Electrophilicity_ev 2.2301878827192527

OPENEYE_Name (3~{S})-5-[(4~{a}~{R},8~{a}~{S})-2,5,5,8~{a}-tetramethyl-3-oxo-4~{a},6,7,8-tetrahydro-4~{H}-naphthalen-1-yl]-3-methyl-pentanoic acid

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

Canonical_SMILES C[C@H](CC(=O)O)CCC1=C(C)C(=O)C[C@H]2[C@]1(C)CCCC2(C)C

InChI 1/C20H32O3/c1-13(11-18(22)23)7-8-15-14(2)16(21)12-17-19(3,4)9-6-10-20(15,17)5/h13,17H,6-12H2,1-5H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H32O3/c1-13(11-18(22)23)7-8-15-14(2)16(21)12-17-19(3,4)9-6-10-20(15,17)5/h13,17H,6-12H2,1-5H3,(H,22,23)/t13-,17+,20+/m0/s1

AuxInfo 1/1/N:16,12,14,15,13,6,19,17,8,7,18,5,20,1,2,3,9,4,11,10,21,22,23/E:(3,4)(22,23)/F:16,12,14,15,13,6,19,17,8,7,18,5,20,1,2,3,9,4,11,10,21,23,22/E:(3,4)/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;;s6;s6;s5;s2s7s9;s8s9;s1;s10;s11;s11;;s2;s4;s17;s16s18s19;d3;d4;s4;s5;s5;s6;s6;s7;s7;s8;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;.8663,-5.4978,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;-.8653,-.5012,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;-.1331,-3.4975,0;.8676,-1.4978,0;.8666,-4.4978,0;.8673,-2.4978,0;.8669,-3.4978,0;-.8675,1.5032,0;1.7321,-5.9981,0;.0001,-5.9975,0;.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;2.1697,.7573,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;.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;-.1329,-2.9975,0;-.1332,-3.9975,0;-.6331,-3.4973,0;1.3676,-1.498,0;.3676,-1.4976,0;1.3666,-4.498,0;.3666,-4.4976,0;.3673,-2.4976,0;1.3673,-2.498,0;1.3669,-3.498,0;-.0001,-6.4975,0;

Duplicates ChEBI181048_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181048_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181048_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181048_s0.sdf

Formula	C₂₀H₃₂O₃
MW	320.47
InChIKey	BARZJLALPXZLMN-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	3
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	3.68
logP	4.9993
PSA	54.37
MR	95.0038
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.542
PM7_Total_Energy_ev	-3776.26514
PM7_Electronic_Energy_ev	-32836.33867
PM7_Dipole_Debye	3.24303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.453
PM7_LUMO_Energy_ev	0.182
PM7_COSMO_Area_square_ang	341.66
PM7_COSMO_Volue_cubic_ang	435.29
PM7_Electron_Affinity_ev	-0.182
PM7_Ionization_Energy_ev	9.453
PM7_Energy_Gap_ev	9.635
PM7_Global_Hardness_ev	4.8175
PM7_Global_Softness_ev	0.2075765438505449
PM7_Chemical_Potential_ev	-4.6355
PM7_Electronigativity_ev	4.6355
PM7_Back_Donation_Energy_ev	-1.204375
PM7_Electrophilicity_ev	2.2301878827192527
OPENEYE_Name	(3~{S})-5-[(4~{a}~{R},8~{a}~{S})-2,5,5,8~{a}-tetramethyl-3-oxo-4~{a},6,7,8-tetrahydro-4~{H}-naphthalen-1-yl]-3-methyl-pentanoic acid
SMILES	C1(=C(C2(CCCC(C2CC1=O)(C)C)C)CCC(C)CC(=O)O)C
Canonical_SMILES	C[C@H](CC(=O)O)CCC1=C(C)C(=O)C[C@H]2[C@]1(C)CCCC2(C)C
InChI	1/C20H32O3/c1-13(11-18(22)23)7-8-15-14(2)16(21)12-17-19(3,4)9-6-10-20(15,17)5/h13,17H,6-12H2,1-5H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H32O3/c1-13(11-18(22)23)7-8-15-14(2)16(21)12-17-19(3,4)9-6-10-20(15,17)5/h13,17H,6-12H2,1-5H3,(H,22,23)/t13-,17+,20+/m0/s1
AuxInfo	1/1/N:16,12,14,15,13,6,19,17,8,7,18,5,20,1,2,3,9,4,11,10,21,22,23/E:(3,4)(22,23)/F:16,12,14,15,13,6,19,17,8,7,18,5,20,1,2,3,9,4,11,10,21,23,22/E:(3,4)/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;;s6;s6;s5;s2s7s9;s8s9;s1;s10;s11;s11;;s2;s4;s17;s16s18s19;d3;d4;s4;s5;s5;s6;s6;s7;s7;s8;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;.8663,-5.4978,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;-.8653,-.5012,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;-.1331,-3.4975,0;.8676,-1.4978,0;.8666,-4.4978,0;.8673,-2.4978,0;.8669,-3.4978,0;-.8675,1.5032,0;1.7321,-5.9981,0;.0001,-5.9975,0;.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;2.1697,.7573,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;.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;-.1329,-2.9975,0;-.1332,-3.9975,0;-.6331,-3.4973,0;1.3676,-1.498,0;.3676,-1.4976,0;1.3666,-4.498,0;.3666,-4.4976,0;.3673,-2.4976,0;1.3673,-2.498,0;1.3669,-3.498,0;-.0001,-6.4975,0;
Duplicates	ChEBI181048_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181048_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181048_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181048_s0.sdf