CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181295_s0 (96899)

Formula C₂₀H₃₀O₅

MW 350.45

InChIKey XKXZAYIPFRBKHT-VVKINWOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.9199

PSA 91.67

MR 96.7756

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.38564

PM7_Total_Energy_ev -4339.56974

PM7_Electronic_Energy_ev -36706.73923

PM7_Dipole_Debye 3.0422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.169

PM7_LUMO_Energy_ev -1.022

PM7_COSMO_Area_square_ang 358.18

PM7_COSMO_Volue_cubic_ang 445.09

PM7_Electron_Affinity_ev 1.022

PM7_Ionization_Energy_ev 10.169

PM7_Energy_Gap_ev 9.147

PM7_Global_Hardness_ev 4.5735

PM7_Global_Softness_ev 0.21865092380015305

PM7_Chemical_Potential_ev -5.5955

PM7_Electronigativity_ev 5.5955

PM7_Back_Donation_Energy_ev -1.143375

PM7_Electrophilicity_ev 3.4229386957472396

OPENEYE_Name (4~{a}~{R},5~{S},6~{S},8~{a}~{R})-5-[(3~{S})-4-carboxy-3-methyl-butyl]-5,6,8~{a}-trimethyl-3-oxo-4~{a},6,7,8-tetrahydro-4~{H}-naphthalene-1-carboxylic acid

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

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

InChI 1/C20H30O5/c1-12(9-17(22)23)5-7-19(3)13(2)6-8-20(4)15(18(24)25)10-14(21)11-16(19)20/h10,12-13,16H,5-9,11H2,1-4H3,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C20H30O5/c1-12(9-17(22)23)5-7-19(3)13(2)6-8-20(4)15(18(24)25)10-14(21)11-16(19)20/h10,12-13,16H,5-9,11H2,1-4H3,(H,22,23)(H,24,25)/t12-,13-,16+,19-,20-/m0/s1

AuxInfo 1/1/N:16,13,15,14,19,7,18,8,17,1,6,20,10,3,2,9,5,4,12,11,21,23,25,22,24/E:(22,23)(24,25)/F:16,13,15,14,19,7,18,8,17,1,6,20,10,3,2,9,5,4,12,11,21,25,23,24,22/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;;s7;s6;s7;s2s8s9;s9s10;s10;s11;s12;;s5;s12;s18;s16s17s19;d3;d4;d5;s4;s5;s1;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s25;/rC:;.8679,-.4978,0;0,1.0057,0;.8676,-1.4978,0;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;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;.0014,-1.9975,0;7.2756,5.7507,0;1.7334,-1.9981,0;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;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;1.7333,-2.4981,0;6.2678,7.2455,0;

Duplicates ChEBI181295_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181295_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181295_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181295_s0.sdf

Formula	C₂₀H₃₀O₅
MW	350.45
InChIKey	XKXZAYIPFRBKHT-VVKINWOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.9199
PSA	91.67
MR	96.7756
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.38564
PM7_Total_Energy_ev	-4339.56974
PM7_Electronic_Energy_ev	-36706.73923
PM7_Dipole_Debye	3.0422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.169
PM7_LUMO_Energy_ev	-1.022
PM7_COSMO_Area_square_ang	358.18
PM7_COSMO_Volue_cubic_ang	445.09
PM7_Electron_Affinity_ev	1.022
PM7_Ionization_Energy_ev	10.169
PM7_Energy_Gap_ev	9.147
PM7_Global_Hardness_ev	4.5735
PM7_Global_Softness_ev	0.21865092380015305
PM7_Chemical_Potential_ev	-5.5955
PM7_Electronigativity_ev	5.5955
PM7_Back_Donation_Energy_ev	-1.143375
PM7_Electrophilicity_ev	3.4229386957472396
OPENEYE_Name	(4~{a}~{R},5~{S},6~{S},8~{a}~{R})-5-[(3~{S})-4-carboxy-3-methyl-butyl]-5,6,8~{a}-trimethyl-3-oxo-4~{a},6,7,8-tetrahydro-4~{H}-naphthalene-1-carboxylic acid
SMILES	C1=C(C2(CCC(C(C2CC1=O)(C)CCC(C)CC(=O)O)C)C)C(=O)O
Canonical_SMILES	OC(=O)C[C@H](CC[C@@]1(C)[C@@H](C)CC[C@@]2([C@@H]1CC(=O)C=C2C(=O)O)C)C
InChI	1/C20H30O5/c1-12(9-17(22)23)5-7-19(3)13(2)6-8-20(4)15(18(24)25)10-14(21)11-16(19)20/h10,12-13,16H,5-9,11H2,1-4H3,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C20H30O5/c1-12(9-17(22)23)5-7-19(3)13(2)6-8-20(4)15(18(24)25)10-14(21)11-16(19)20/h10,12-13,16H,5-9,11H2,1-4H3,(H,22,23)(H,24,25)/t12-,13-,16+,19-,20-/m0/s1
AuxInfo	1/1/N:16,13,15,14,19,7,18,8,17,1,6,20,10,3,2,9,5,4,12,11,21,23,25,22,24/E:(22,23)(24,25)/F:16,13,15,14,19,7,18,8,17,1,6,20,10,3,2,9,5,4,12,11,21,25,23,24,22/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;;s7;s6;s7;s2s8s9;s9s10;s10;s11;s12;;s5;s12;s18;s16s17s19;d3;d4;d5;s4;s5;s1;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s25;/rC:;.8679,-.4978,0;0,1.0057,0;.8676,-1.4978,0;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;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;.0014,-1.9975,0;7.2756,5.7507,0;1.7334,-1.9981,0;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;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;1.7333,-2.4981,0;6.2678,7.2455,0;
Duplicates	ChEBI181295_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181295_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181295_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181295_s0.sdf