CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186864_s0 (101350)

Formula C₁₄H₁₈O₅

MW 266.29

InChIKey LMTXUJRDHMJNMY-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP 1.1001

PSA 90.29

MR 69.1816

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.3834

PM7_Total_Energy_ev -3438.62045

PM7_Electronic_Energy_ev -22301.9792

PM7_Dipole_Debye 2.51975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev -0.261

PM7_COSMO_Area_square_ang 298.11

PM7_COSMO_Volue_cubic_ang 327.78

PM7_Electron_Affinity_ev 0.261

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 8.965

PM7_Global_Hardness_ev 4.4825

PM7_Global_Softness_ev 0.22308979364194087

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -1.120625

PM7_Electrophilicity_ev 2.509848549916341

OPENEYE_Name (2~{R})-3-[3-[[(2~{R})-3,3-dimethyloxiran-2-yl]methyl]-4-hydroxy-phenyl]-2-hydroxy-propanoic acid

SMILES c1cc(c(cc1CC(C(=O)O)O)CC2C(O2)(C)C)O

Canonical_SMILES OC(=O)[C@@H](Cc1ccc(c(c1)C[C@H]1OC1(C)C)O)O

InChI 1/C14H18O5/c1-14(2)12(19-14)7-9-5-8(3-4-10(9)15)6-11(16)13(17)18/h3-5,11-12,15-16H,6-7H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C14H18O5/c1-14(2)12(19-14)7-9-5-8(3-4-10(9)15)6-11(16)13(17)18/h3-5,11-12,15-16H,6-7H2,1-2H3,(H,17,18)/t11-,12-/m1/s1

AuxInfo 1/1/N:10,11,1,2,3,13,12,4,5,6,14,8,7,9,17,19,15,18,16/E:(1,2)(17,18)/F:10,11,1,2,3,13,12,4,5,6,14,8,7,9,17,19,18,15,16/E:(1,2)/rA:37cCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s8;s9;s9;s5s8;s4;s7s13;d7;s8s9;s6;s7;s14;s1;s2;s3;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s17;s18;s19;/rC:-3.7676,1.3587,0;-3,2.0077,0;-2.6475,.0337,0;-3.5875,.375,0;-1.8799,.6827,0;-2.0522,1.6729,0;-5.8785,-1.5618,0;;1,0,0;2.6449,.5973,0;1.3033,-1.7235,0;-.9399,.3413,0;-4.3512,-.2706,0;-5.1149,-.9162,0;-6.8195,-1.2232,0;.5,.8682,0;-1.2885,2.3185,0;-5.7013,-2.5459,0;-5.7605,-.1525,0;-4.2384,1.5273,0;-3.0901,2.4995,0;-2.5596,-.4585,0;-.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-.7693,.8113,0;-1.1106,-.1286,0;-4.0284,-.6524,0;-4.674,.1113,0;-4.7921,-1.298,0;-1.3772,2.8106,0;-6.0831,-2.8687,0;-6.2525,-.2411,0;

Duplicates ChEBI186864_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186864_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186864_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186864_s0.sdf

Formula	C₁₄H₁₈O₅
MW	266.29
InChIKey	LMTXUJRDHMJNMY-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	1.1001
PSA	90.29
MR	69.1816
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.3834
PM7_Total_Energy_ev	-3438.62045
PM7_Electronic_Energy_ev	-22301.9792
PM7_Dipole_Debye	2.51975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	-0.261
PM7_COSMO_Area_square_ang	298.11
PM7_COSMO_Volue_cubic_ang	327.78
PM7_Electron_Affinity_ev	0.261
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	8.965
PM7_Global_Hardness_ev	4.4825
PM7_Global_Softness_ev	0.22308979364194087
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-1.120625
PM7_Electrophilicity_ev	2.509848549916341
OPENEYE_Name	(2~{R})-3-[3-[[(2~{R})-3,3-dimethyloxiran-2-yl]methyl]-4-hydroxy-phenyl]-2-hydroxy-propanoic acid
SMILES	c1cc(c(cc1CC(C(=O)O)O)CC2C(O2)(C)C)O
Canonical_SMILES	OC(=O)[C@@H](Cc1ccc(c(c1)C[C@H]1OC1(C)C)O)O
InChI	1/C14H18O5/c1-14(2)12(19-14)7-9-5-8(3-4-10(9)15)6-11(16)13(17)18/h3-5,11-12,15-16H,6-7H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C14H18O5/c1-14(2)12(19-14)7-9-5-8(3-4-10(9)15)6-11(16)13(17)18/h3-5,11-12,15-16H,6-7H2,1-2H3,(H,17,18)/t11-,12-/m1/s1
AuxInfo	1/1/N:10,11,1,2,3,13,12,4,5,6,14,8,7,9,17,19,15,18,16/E:(1,2)(17,18)/F:10,11,1,2,3,13,12,4,5,6,14,8,7,9,17,19,18,15,16/E:(1,2)/rA:37cCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s8;s9;s9;s5s8;s4;s7s13;d7;s8s9;s6;s7;s14;s1;s2;s3;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s17;s18;s19;/rC:-3.7676,1.3587,0;-3,2.0077,0;-2.6475,.0337,0;-3.5875,.375,0;-1.8799,.6827,0;-2.0522,1.6729,0;-5.8785,-1.5618,0;;1,0,0;2.6449,.5973,0;1.3033,-1.7235,0;-.9399,.3413,0;-4.3512,-.2706,0;-5.1149,-.9162,0;-6.8195,-1.2232,0;.5,.8682,0;-1.2885,2.3185,0;-5.7013,-2.5459,0;-5.7605,-.1525,0;-4.2384,1.5273,0;-3.0901,2.4995,0;-2.5596,-.4585,0;-.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-.7693,.8113,0;-1.1106,-.1286,0;-4.0284,-.6524,0;-4.674,.1113,0;-4.7921,-1.298,0;-1.3772,2.8106,0;-6.0831,-2.8687,0;-6.2525,-.2411,0;
Duplicates	ChEBI186864_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186864_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186864_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186864_s0.sdf