CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182321_s0 (97494)

Formula C₁₅H₂₂O₅

MW 282.34

InChIKey ISHXRANDGDVGJS-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 2.0966

PSA 97.99

MR 76.2459

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.9106

PM7_Total_Energy_ev -3616.96265

PM7_Electronic_Energy_ev -24972.01978

PM7_Dipole_Debye 3.69559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.527

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 317.12

PM7_COSMO_Volue_cubic_ang 354.58

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 9.527

PM7_Energy_Gap_ev 8.679

PM7_Global_Hardness_ev 4.3395

PM7_Global_Softness_ev 0.23044129508007835

PM7_Chemical_Potential_ev -5.1875

PM7_Electronigativity_ev 5.1875

PM7_Back_Donation_Energy_ev -1.084875

PM7_Electrophilicity_ev 3.1006056285286325

OPENEYE_Name 4-[(1~{S},5~{S})-1,6-dihydroxy-1,5-dimethyl-hexyl]-3-hydroxy-benzoic acid

SMILES c1cc(c(cc1C(=O)O)O)C(C)(CCCC(C)CO)O

Canonical_SMILES OC[C@H](CCC[C@@](c1ccc(cc1O)C(=O)O)(O)C)C

InChI 1/C15H22O5/c1-10(9-16)4-3-7-15(2,20)12-6-5-11(14(18)19)8-13(12)17/h5-6,8,10,16-17,20H,3-4,7,9H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C15H22O5/c1-10(9-16)4-3-7-15(2,20)12-6-5-11(14(18)19)8-13(12)17/h5-6,8,10,16-17,20H,3-4,7,9H2,1-2H3,(H,18,19)/t10-,15-/m0/s1

AuxInfo 1/1/N:8,9,10,11,1,2,12,3,13,14,4,5,6,7,15,19,17,16,18,20/E:(18,19)/F:8,9,10,11,1,2,12,3,13,14,4,5,6,7,15,19,17,18,16,20/rA:42cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s10;s10;;s8s11s13;s5s9s12;d7;s6;s7;s13;s15;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.8573,-1.9673,0;-1.2376,2.8676,0;-2.7299,.2651,0;-3.2273,-.6023,0;-2.2324,1.1326,0;-4.2222,-2.3373,0;-3.7248,-1.4698,0;-1.735,2.0001,0;1.7313,-1.0038,0;0,3.7604,0;2.5995,.495,0;-4.7197,-3.2048,0;-2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.106,-2.401,0;-2.4235,-2.216,0;-2.6085,-1.5335,0;-.8038,2.6189,0;-.9888,3.3014,0;-1.6713,3.1164,0;-2.2961,.0164,0;-3.1636,.5139,0;-3.6611,-.3536,0;-2.7936,-.8511,0;-1.7987,.8839,0;-2.6662,1.3814,0;-4.656,-2.0886,0;-3.7885,-2.5861,0;-4.1585,-1.2211,0;.433,4.0104,0;3.0322,.2444,0;-5.2197,-3.2063,0;-2.604,2.9976,0;

Duplicates ChEBI182321_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182321_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182321_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182321_s0.sdf

Formula	C₁₅H₂₂O₅
MW	282.34
InChIKey	ISHXRANDGDVGJS-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	2.0966
PSA	97.99
MR	76.2459
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.9106
PM7_Total_Energy_ev	-3616.96265
PM7_Electronic_Energy_ev	-24972.01978
PM7_Dipole_Debye	3.69559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.527
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	317.12
PM7_COSMO_Volue_cubic_ang	354.58
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	9.527
PM7_Energy_Gap_ev	8.679
PM7_Global_Hardness_ev	4.3395
PM7_Global_Softness_ev	0.23044129508007835
PM7_Chemical_Potential_ev	-5.1875
PM7_Electronigativity_ev	5.1875
PM7_Back_Donation_Energy_ev	-1.084875
PM7_Electrophilicity_ev	3.1006056285286325
OPENEYE_Name	4-[(1~{S},5~{S})-1,6-dihydroxy-1,5-dimethyl-hexyl]-3-hydroxy-benzoic acid
SMILES	c1cc(c(cc1C(=O)O)O)C(C)(CCCC(C)CO)O
Canonical_SMILES	OC[C@H](CCC[C@@](c1ccc(cc1O)C(=O)O)(O)C)C
InChI	1/C15H22O5/c1-10(9-16)4-3-7-15(2,20)12-6-5-11(14(18)19)8-13(12)17/h5-6,8,10,16-17,20H,3-4,7,9H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C15H22O5/c1-10(9-16)4-3-7-15(2,20)12-6-5-11(14(18)19)8-13(12)17/h5-6,8,10,16-17,20H,3-4,7,9H2,1-2H3,(H,18,19)/t10-,15-/m0/s1
AuxInfo	1/1/N:8,9,10,11,1,2,12,3,13,14,4,5,6,7,15,19,17,16,18,20/E:(18,19)/F:8,9,10,11,1,2,12,3,13,14,4,5,6,7,15,19,17,18,16,20/rA:42cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s10;s10;;s8s11s13;s5s9s12;d7;s6;s7;s13;s15;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.8573,-1.9673,0;-1.2376,2.8676,0;-2.7299,.2651,0;-3.2273,-.6023,0;-2.2324,1.1326,0;-4.2222,-2.3373,0;-3.7248,-1.4698,0;-1.735,2.0001,0;1.7313,-1.0038,0;0,3.7604,0;2.5995,.495,0;-4.7197,-3.2048,0;-2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.106,-2.401,0;-2.4235,-2.216,0;-2.6085,-1.5335,0;-.8038,2.6189,0;-.9888,3.3014,0;-1.6713,3.1164,0;-2.2961,.0164,0;-3.1636,.5139,0;-3.6611,-.3536,0;-2.7936,-.8511,0;-1.7987,.8839,0;-2.6662,1.3814,0;-4.656,-2.0886,0;-3.7885,-2.5861,0;-4.1585,-1.2211,0;.433,4.0104,0;3.0322,.2444,0;-5.2197,-3.2063,0;-2.604,2.9976,0;
Duplicates	ChEBI182321_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182321_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182321_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182321_s0.sdf