CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182282_s0 (97473)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey SLMFLTPPPXRYHP-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

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 3.57

logP 4.7753

PSA 54.37

MR 94.5298

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.66477

PM7_Total_Energy_ev -3748.4427

PM7_Electronic_Energy_ev -31343.21169

PM7_Dipole_Debye 6.8571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.835

PM7_LUMO_Energy_ev -0.156

PM7_COSMO_Area_square_ang 344.34

PM7_COSMO_Volue_cubic_ang 422.27

PM7_Electron_Affinity_ev 0.156

PM7_Ionization_Energy_ev 9.835

PM7_Energy_Gap_ev 9.679

PM7_Global_Hardness_ev 4.8395

PM7_Global_Softness_ev 0.20663291662361813

PM7_Chemical_Potential_ev -4.9955

PM7_Electronigativity_ev 4.9955

PM7_Back_Donation_Energy_ev -1.209875

PM7_Electrophilicity_ev 2.578264309329476

OPENEYE_Name (~{E})-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-pent-2-enoic acid

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

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

InChI 1/C20H30O3/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/h10-11,14,17H,6-9,12H2,1-5H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H30O3/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/h10-11,14,17H,6-9,12H2,1-5H3,(H,22,23)/b13-10+/t14-,17+,19-,20-/m0/s1

AuxInfo 1/1/N:15,16,14,18,17,19,8,20,9,4,1,7,5,11,2,3,10,6,13,12,21,22,23/E:(22,23)/F:15,16,14,18,17,19,8,20,9,4,1,7,5,11,2,3,10,6,13,12,21,23,22/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s4;s3;;s8;s7;s8;s2s9s10;s10s11;s2;s5;s11;s12;s13;s5;s13s19;d3;d6;s6;s1;s4;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:;.8679,-.4978,0;0,1.0057,0;4.6638,5.3279,0;5.0073,4.3888,0;3.6787,5.5001,0;.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;5.9923,4.2166,0;5.1971,.7051,0;.8716,.5009,0;1.9555,2.276,0;4.3656,3.6217,0;3.724,2.8547,0;-.8675,1.5032,0;3.0371,4.733,0;3.3353,6.4392,0;-.4327,-.2506,0;4.9846,5.7114,0;.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;6.0784,4.7091,0;5.9063,3.7241,0;6.4849,4.1305,0;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;3.9821,3.9425,0;4.7492,3.3009,0;3.3405,3.1755,0;4.1075,2.5339,0;2.8427,6.5253,0;

Duplicates ChEBI182282_s0;ChEBI182712_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182282_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182282_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182282_s0.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	SLMFLTPPPXRYHP-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
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	3.57
logP	4.7753
PSA	54.37
MR	94.5298
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.66477
PM7_Total_Energy_ev	-3748.4427
PM7_Electronic_Energy_ev	-31343.21169
PM7_Dipole_Debye	6.8571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.835
PM7_LUMO_Energy_ev	-0.156
PM7_COSMO_Area_square_ang	344.34
PM7_COSMO_Volue_cubic_ang	422.27
PM7_Electron_Affinity_ev	0.156
PM7_Ionization_Energy_ev	9.835
PM7_Energy_Gap_ev	9.679
PM7_Global_Hardness_ev	4.8395
PM7_Global_Softness_ev	0.20663291662361813
PM7_Chemical_Potential_ev	-4.9955
PM7_Electronigativity_ev	4.9955
PM7_Back_Donation_Energy_ev	-1.209875
PM7_Electrophilicity_ev	2.578264309329476
OPENEYE_Name	(~{E})-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-pent-2-enoic acid
SMILES	C1=C(C2(CCC(C(C2CC1=O)(C)CCC(=CC(=O)O)C)C)C)C
Canonical_SMILES	C/C(=CC(=O)O)/CC[C@@]1(C)[C@@H](C)CC[C@@]2([C@@H]1CC(=O)C=C2C)C
InChI	1/C20H30O3/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/h10-11,14,17H,6-9,12H2,1-5H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H30O3/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/h10-11,14,17H,6-9,12H2,1-5H3,(H,22,23)/b13-10+/t14-,17+,19-,20-/m0/s1
AuxInfo	1/1/N:15,16,14,18,17,19,8,20,9,4,1,7,5,11,2,3,10,6,13,12,21,22,23/E:(22,23)/F:15,16,14,18,17,19,8,20,9,4,1,7,5,11,2,3,10,6,13,12,21,23,22/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s4;s3;;s8;s7;s8;s2s9s10;s10s11;s2;s5;s11;s12;s13;s5;s13s19;d3;d6;s6;s1;s4;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:;.8679,-.4978,0;0,1.0057,0;4.6638,5.3279,0;5.0073,4.3888,0;3.6787,5.5001,0;.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;5.9923,4.2166,0;5.1971,.7051,0;.8716,.5009,0;1.9555,2.276,0;4.3656,3.6217,0;3.724,2.8547,0;-.8675,1.5032,0;3.0371,4.733,0;3.3353,6.4392,0;-.4327,-.2506,0;4.9846,5.7114,0;.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;6.0784,4.7091,0;5.9063,3.7241,0;6.4849,4.1305,0;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;3.9821,3.9425,0;4.7492,3.3009,0;3.3405,3.1755,0;4.1075,2.5339,0;2.8427,6.5253,0;
Duplicates	ChEBI182282_s0;ChEBI182712_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182282_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182282_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182282_s0.sdf