CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182713_s0 (97710)

Formula C₂₀H₃₂O₃

MW 320.47

InChIKey JJGYRVZPUJUFTR-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 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 4.25

logP 4.8552

PSA 54.37

MR 95.0038

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.29819

PM7_Total_Energy_ev -3775.98385

PM7_Electronic_Energy_ev -32313.09431

PM7_Dipole_Debye 6.01671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.451

PM7_LUMO_Energy_ev 0.205

PM7_COSMO_Area_square_ang 341.62

PM7_COSMO_Volue_cubic_ang 428.26

PM7_Electron_Affinity_ev -0.205

PM7_Ionization_Energy_ev 9.451

PM7_Energy_Gap_ev 9.656

PM7_Global_Hardness_ev 4.828

PM7_Global_Softness_ev 0.2071251035625518

PM7_Chemical_Potential_ev -4.623

PM7_Electronigativity_ev 4.623

PM7_Back_Donation_Energy_ev -1.207

PM7_Electrophilicity_ev 2.2133522162386083

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

SMILES C1=C(C(C2(CCCC(C2C1=O)(C)C)C)CCC(C)CC(=O)O)C

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

InChI 1/C20H32O3/c1-13(11-17(22)23)7-8-15-14(2)12-16(21)18-19(3,4)9-6-10-20(15,18)5/h12-13,15,18H,6-11H2,1-5H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H32O3/c1-13(11-17(22)23)7-8-15-14(2)12-16(21)18-19(3,4)9-6-10-20(15,18)5/h12-13,15,18H,6-11H2,1-5H3,(H,22,23)/t13-,15-,18-,20+/m0/s1

AuxInfo 1/1/N:16,12,14,15,13,5,19,18,7,6,17,1,20,2,8,3,4,9,11,10,21,22,23/E:(3,4)(22,23)/F:16,12,14,15,13,5,19,18,7,6,17,1,20,2,8,3,4,9,11,10,21,23,22/E:(3,4)/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s2;s3;s6s8s9;s7s9;s2;s10;s11;s11;;s4;s8;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:0,-1.0057,0;;.8679,-1.5035,0;4.5724,4.9054,0;3.4735,.0022,0;2.6012,.5067,0;3.4748,-1.0035,0;.8679,.5078,0;1.7371,-1.0057,0;1.7358,0,0;2.6038,-1.5046,0;-.8675,.4975,0;2.6037,-.4968,0;3.7279,-2.8458,0;1.9613,-2.2709,0;4.0487,2.7316,0;3.9282,4.1406,0;1.9954,1.8462,0;2.6396,2.611,0;3.2839,3.3758,0;.8676,-2.5035,0;4.2322,5.8458,0;5.5569,4.7299,0;-.4327,-1.2563,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;3.9672,-.9165,0;3.6455,-1.4734,0;.5458,.8902,0;1.3044,-.7552,0;-1.1162,.0638,0;-.6187,.9312,0;-1.3012,.7462,0;2.3553,-.9307,0;2.8521,-.0629,0;3.0376,-.7452,0;4.1111,-2.5247,0;3.3447,-3.167,0;4.0491,-3.229,0;2.3444,-2.5921,0;1.5781,-1.9496,0;1.64,-2.654,0;3.7266,2.3491,0;4.3708,3.114,0;4.4311,2.4094,0;3.5457,4.4627,0;4.3106,3.8185,0;2.3778,1.5241,0;1.613,2.1683,0;3.022,2.2889,0;2.2572,2.9331,0;2.9015,3.6979,0;5.879,5.1123,0;

Duplicates ChEBI182713_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182713_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182713_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182713_s0.sdf

Formula	C₂₀H₃₂O₃
MW	320.47
InChIKey	JJGYRVZPUJUFTR-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	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	4.25
logP	4.8552
PSA	54.37
MR	95.0038
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.29819
PM7_Total_Energy_ev	-3775.98385
PM7_Electronic_Energy_ev	-32313.09431
PM7_Dipole_Debye	6.01671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.451
PM7_LUMO_Energy_ev	0.205
PM7_COSMO_Area_square_ang	341.62
PM7_COSMO_Volue_cubic_ang	428.26
PM7_Electron_Affinity_ev	-0.205
PM7_Ionization_Energy_ev	9.451
PM7_Energy_Gap_ev	9.656
PM7_Global_Hardness_ev	4.828
PM7_Global_Softness_ev	0.2071251035625518
PM7_Chemical_Potential_ev	-4.623
PM7_Electronigativity_ev	4.623
PM7_Back_Donation_Energy_ev	-1.207
PM7_Electrophilicity_ev	2.2133522162386083
OPENEYE_Name	(3~{S})-5-[(1~{S},4~{a}~{S},8~{a}~{R})-2,5,5,8~{a}-tetramethyl-4-oxo-4~{a},6,7,8-tetrahydro-1~{H}-naphthalen-1-yl]-3-methyl-pentanoic acid
SMILES	C1=C(C(C2(CCCC(C2C1=O)(C)C)C)CCC(C)CC(=O)O)C
Canonical_SMILES	C[C@H](CC(=O)O)CC[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C
InChI	1/C20H32O3/c1-13(11-17(22)23)7-8-15-14(2)12-16(21)18-19(3,4)9-6-10-20(15,18)5/h12-13,15,18H,6-11H2,1-5H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H32O3/c1-13(11-17(22)23)7-8-15-14(2)12-16(21)18-19(3,4)9-6-10-20(15,18)5/h12-13,15,18H,6-11H2,1-5H3,(H,22,23)/t13-,15-,18-,20+/m0/s1
AuxInfo	1/1/N:16,12,14,15,13,5,19,18,7,6,17,1,20,2,8,3,4,9,11,10,21,22,23/E:(3,4)(22,23)/F:16,12,14,15,13,5,19,18,7,6,17,1,20,2,8,3,4,9,11,10,21,23,22/E:(3,4)/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s2;s3;s6s8s9;s7s9;s2;s10;s11;s11;;s4;s8;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:0,-1.0057,0;;.8679,-1.5035,0;4.5724,4.9054,0;3.4735,.0022,0;2.6012,.5067,0;3.4748,-1.0035,0;.8679,.5078,0;1.7371,-1.0057,0;1.7358,0,0;2.6038,-1.5046,0;-.8675,.4975,0;2.6037,-.4968,0;3.7279,-2.8458,0;1.9613,-2.2709,0;4.0487,2.7316,0;3.9282,4.1406,0;1.9954,1.8462,0;2.6396,2.611,0;3.2839,3.3758,0;.8676,-2.5035,0;4.2322,5.8458,0;5.5569,4.7299,0;-.4327,-1.2563,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;3.9672,-.9165,0;3.6455,-1.4734,0;.5458,.8902,0;1.3044,-.7552,0;-1.1162,.0638,0;-.6187,.9312,0;-1.3012,.7462,0;2.3553,-.9307,0;2.8521,-.0629,0;3.0376,-.7452,0;4.1111,-2.5247,0;3.3447,-3.167,0;4.0491,-3.229,0;2.3444,-2.5921,0;1.5781,-1.9496,0;1.64,-2.654,0;3.7266,2.3491,0;4.3708,3.114,0;4.4311,2.4094,0;3.5457,4.4627,0;4.3106,3.8185,0;2.3778,1.5241,0;1.613,2.1683,0;3.022,2.2889,0;2.2572,2.9331,0;2.9015,3.6979,0;5.879,5.1123,0;
Duplicates	ChEBI182713_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182713_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182713_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182713_s0.sdf