CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193172_s0 (106555)

Formula C₁₄H₁₈O₄

MW 250.29

InChIKey BNVXCCQXUZCRSR-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 2.6491

PSA 66.76

MR 68.6198

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.3407

PM7_Total_Energy_ev -3144.98529

PM7_Electronic_Energy_ev -21224.63571

PM7_Dipole_Debye 2.44255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.481

PM7_LUMO_Energy_ev 0.048

PM7_COSMO_Area_square_ang 274.16

PM7_COSMO_Volue_cubic_ang 306.15

PM7_Electron_Affinity_ev -0.048

PM7_Ionization_Energy_ev 8.481

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -4.2165

PM7_Electronigativity_ev 4.2165

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 2.084520137179036

OPENEYE_Name 3-[(2~{R})-6-hydroxy-2,8-dimethyl-chroman-2-yl]propanoic acid

SMILES c1c2c(c(cc1O)C)OC(CC2)(C)CCC(=O)O

Canonical_SMILES OC(=O)CC[C@@]1(C)CCc2c(O1)c(C)cc(c2)O

InChI 1/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17)/t14-/m1/s1

AuxInfo 1/1/N:11,12,8,13,9,14,2,1,4,3,6,7,5,10,17,15,18,16/E:(16,17)/F:11,12,8,13,9,14,2,1,4,3,6,7,5,10,17,18,15,16/rA:36cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;s3;s8;s9;s4;s10;s7;s10s13;d7;s5s10;s6;s7;s1;s2;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;;7.1691,.3449,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;4.0803,2.6463,0;6.1847,.5205,0;5.2002,.6961,0;7.5093,-.5955,0;2.6052,1.5109,0;-.8653,-.5013,0;7.8134,1.1097,0;.8677,-.9978,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;6.0969,.0283,0;6.2725,1.0127,0;5.288,1.1883,0;5.1124,.2039,0;-.8646,-1.0013,0;8.3057,1.0218,0;

Duplicates ChEBI193172_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193172_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193172_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193172_s0.sdf

Formula	C₁₄H₁₈O₄
MW	250.29
InChIKey	BNVXCCQXUZCRSR-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	2.6491
PSA	66.76
MR	68.6198
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.3407
PM7_Total_Energy_ev	-3144.98529
PM7_Electronic_Energy_ev	-21224.63571
PM7_Dipole_Debye	2.44255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.481
PM7_LUMO_Energy_ev	0.048
PM7_COSMO_Area_square_ang	274.16
PM7_COSMO_Volue_cubic_ang	306.15
PM7_Electron_Affinity_ev	-0.048
PM7_Ionization_Energy_ev	8.481
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-4.2165
PM7_Electronigativity_ev	4.2165
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	2.084520137179036
OPENEYE_Name	3-[(2~{R})-6-hydroxy-2,8-dimethyl-chroman-2-yl]propanoic acid
SMILES	c1c2c(c(cc1O)C)OC(CC2)(C)CCC(=O)O
Canonical_SMILES	OC(=O)CC[C@@]1(C)CCc2c(O1)c(C)cc(c2)O
InChI	1/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17)/t14-/m1/s1
AuxInfo	1/1/N:11,12,8,13,9,14,2,1,4,3,6,7,5,10,17,15,18,16/E:(16,17)/F:11,12,8,13,9,14,2,1,4,3,6,7,5,10,17,18,15,16/rA:36cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;s3;s8;s9;s4;s10;s7;s10s13;d7;s5s10;s6;s7;s1;s2;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;;7.1691,.3449,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;4.0803,2.6463,0;6.1847,.5205,0;5.2002,.6961,0;7.5093,-.5955,0;2.6052,1.5109,0;-.8653,-.5013,0;7.8134,1.1097,0;.8677,-.9978,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;6.0969,.0283,0;6.2725,1.0127,0;5.288,1.1883,0;5.1124,.2039,0;-.8646,-1.0013,0;8.3057,1.0218,0;
Duplicates	ChEBI193172_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193172_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193172_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193172_s0.sdf