CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182491_s0 (97580)

Formula C₁₅H₂₄O₅

MW 284.35

InChIKey LZNVQLZWBFBDBG-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 0.9279

PSA 97.99

MR 74.2922

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.34922

PM7_Total_Energy_ev -3643.19779

PM7_Electronic_Energy_ev -29016.0698

PM7_Dipole_Debye 2.39477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.189

PM7_LUMO_Energy_ev -0.119

PM7_COSMO_Area_square_ang 271.75

PM7_COSMO_Volue_cubic_ang 343.58

PM7_Electron_Affinity_ev 0.119

PM7_Ionization_Energy_ev 10.189

PM7_Energy_Gap_ev 10.07

PM7_Global_Hardness_ev 5.035

PM7_Global_Softness_ev 0.19860973187686196

PM7_Chemical_Potential_ev -5.154

PM7_Electronigativity_ev 5.154

PM7_Back_Donation_Energy_ev -1.25875

PM7_Electrophilicity_ev 2.6379062562065543

OPENEYE_Name (1~{S},4~{R},4~{a}~{S},8~{a}~{R})-1,4-dihydroxy-2-(hydroxymethyl)-5,5,8~{a}-trimethyl-4~{a},6,7,8-tetrahydro-4~{H}-naphthalene-1-carboxylic acid

SMILES C1=C(C(C2(CCCC(C2C1O)(C)C)C)(C(=O)O)O)CO

Canonical_SMILES OCC1=C[C@@H](O)[C@@H]2[C@@]([C@@]1(O)C(=O)O)(C)CCCC2(C)C

InChI 1/C15H24O5/c1-13(2)5-4-6-14(3)11(13)10(17)7-9(8-16)15(14,20)12(18)19/h7,10-11,16-17,20H,4-6,8H2,1-3H3,(H,18,19)/f/h18H

InChI_3D 1S/C15H24O5/c1-13(2)5-4-6-14(3)11(13)10(17)7-9(8-16)15(14,20)12(18)19/h7,10-11,16-17,20H,4-6,8H2,1-3H3,(H,18,19)/t10-,11+,14-,15+/m1/s1

AuxInfo 1/1/N:13,14,12,4,6,5,1,15,2,7,8,3,11,10,9,20,18,16,17,19/E:(1,2)(18,19)/F:13,14,12,4,6,5,1,15,2,7,8,3,11,10,9,20,18,17,16,19/E:(1,2)/rA:44cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;s1;s7;s2s3;s5s8s9;s6s8;s10;s11;s11;s2;d3;s3;s7;s9;s15;s1;s4;s4;s5;s5;s6;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s19;s20;/rC:0,1.0057,0;;1.9909,-1.8399,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,1.5135,0;1.7358,1.0057,0;.8679,-.4978,0;1.7371,0,0;2.6012,1.5124,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;-1.5143,-.8772,0;2.976,-1.6676,0;1.6476,-2.7791,0;.2236,2.2783,0;.2257,-1.2643,0;-2.3796,-1.3784,0;-.4337,1.2544,0;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;1.19,1.8959,0;2.1697,.7573,0;.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;-1.2637,-1.3098,0;-1.7649,-.4445,0;1.9685,-3.1626,0;.3937,2.7485,0;.397,-1.734,0;-2.3789,-1.8784,0;

Duplicates ChEBI182491_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182491_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182491_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182491_s0.sdf

Formula	C₁₅H₂₄O₅
MW	284.35
InChIKey	LZNVQLZWBFBDBG-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	0.9279
PSA	97.99
MR	74.2922
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.34922
PM7_Total_Energy_ev	-3643.19779
PM7_Electronic_Energy_ev	-29016.0698
PM7_Dipole_Debye	2.39477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.189
PM7_LUMO_Energy_ev	-0.119
PM7_COSMO_Area_square_ang	271.75
PM7_COSMO_Volue_cubic_ang	343.58
PM7_Electron_Affinity_ev	0.119
PM7_Ionization_Energy_ev	10.189
PM7_Energy_Gap_ev	10.07
PM7_Global_Hardness_ev	5.035
PM7_Global_Softness_ev	0.19860973187686196
PM7_Chemical_Potential_ev	-5.154
PM7_Electronigativity_ev	5.154
PM7_Back_Donation_Energy_ev	-1.25875
PM7_Electrophilicity_ev	2.6379062562065543
OPENEYE_Name	(1~{S},4~{R},4~{a}~{S},8~{a}~{R})-1,4-dihydroxy-2-(hydroxymethyl)-5,5,8~{a}-trimethyl-4~{a},6,7,8-tetrahydro-4~{H}-naphthalene-1-carboxylic acid
SMILES	C1=C(C(C2(CCCC(C2C1O)(C)C)C)(C(=O)O)O)CO
Canonical_SMILES	OCC1=C[C@@H](O)[C@@H]2[C@@]([C@@]1(O)C(=O)O)(C)CCCC2(C)C
InChI	1/C15H24O5/c1-13(2)5-4-6-14(3)11(13)10(17)7-9(8-16)15(14,20)12(18)19/h7,10-11,16-17,20H,4-6,8H2,1-3H3,(H,18,19)/f/h18H
InChI_3D	1S/C15H24O5/c1-13(2)5-4-6-14(3)11(13)10(17)7-9(8-16)15(14,20)12(18)19/h7,10-11,16-17,20H,4-6,8H2,1-3H3,(H,18,19)/t10-,11+,14-,15+/m1/s1
AuxInfo	1/1/N:13,14,12,4,6,5,1,15,2,7,8,3,11,10,9,20,18,16,17,19/E:(1,2)(18,19)/F:13,14,12,4,6,5,1,15,2,7,8,3,11,10,9,20,18,17,16,19/E:(1,2)/rA:44cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;s1;s7;s2s3;s5s8s9;s6s8;s10;s11;s11;s2;d3;s3;s7;s9;s15;s1;s4;s4;s5;s5;s6;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s19;s20;/rC:0,1.0057,0;;1.9909,-1.8399,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,1.5135,0;1.7358,1.0057,0;.8679,-.4978,0;1.7371,0,0;2.6012,1.5124,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;-1.5143,-.8772,0;2.976,-1.6676,0;1.6476,-2.7791,0;.2236,2.2783,0;.2257,-1.2643,0;-2.3796,-1.3784,0;-.4337,1.2544,0;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;1.19,1.8959,0;2.1697,.7573,0;.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;-1.2637,-1.3098,0;-1.7649,-.4445,0;1.9685,-3.1626,0;.3937,2.7485,0;.397,-1.734,0;-2.3789,-1.8784,0;
Duplicates	ChEBI182491_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182491_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182491_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182491_s0.sdf