CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180749_s0 (96531)

Formula C₁₃H₁₈O₃

MW 222.28

InChIKey HFAIHLSDLUYLQA-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 2.0456

PSA 57.53

MR 63.3426

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.82111

PM7_Total_Energy_ev -2726.42719

PM7_Electronic_Energy_ev -16929.38877

PM7_Dipole_Debye 1.39917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.512

PM7_LUMO_Energy_ev 0.011

PM7_COSMO_Area_square_ang 265.48

PM7_COSMO_Volue_cubic_ang 286.98

PM7_Electron_Affinity_ev -0.011

PM7_Ionization_Energy_ev 9.512

PM7_Energy_Gap_ev 9.523

PM7_Global_Hardness_ev 4.7615

PM7_Global_Softness_ev 0.21001785151737898

PM7_Chemical_Potential_ev -4.7505

PM7_Electronigativity_ev 4.7505

PM7_Back_Donation_Energy_ev -1.190375

PM7_Electrophilicity_ev 2.369762706080017

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

SMILES c1cc(ccc1CC(C)CO)C(C(=O)O)C

Canonical_SMILES OC[C@@H](Cc1ccc(cc1)[C@H](C(=O)O)C)C

InChI 1/C13H18O3/c1-9(8-14)7-11-3-5-12(6-4-11)10(2)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C13H18O3/c1-9(8-14)7-11-3-5-12(6-4-11)10(2)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16)/t9-,10-/m1/s1

AuxInfo 1/1/N:9,8,1,2,3,4,10,11,13,12,5,6,7,16,14,15/E:(3,4)(5,6)(15,16)/F:9,8,1,2,3,4,10,11,13,12,5,6,7,16,15,14/E:(3,4)(5,6)/rA:34cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;;s6s7s8;s9s10s11;d7;s7;s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,4.7604,0;-1,3.7604,0;-1,-2,0;0,-1,0;0,-3,0;0,3.7604,0;0,-2,0;-.866,5.2604,0;.866,5.2604,0;0,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;.5,-3,0;-.5,-3,0;.5,3.7604,0;.5,-2,0;.866,5.7604,0;.433,-4.25,0;

Duplicates ChEBI180749_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180749_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180749_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180749_s0.sdf

Formula	C₁₃H₁₈O₃
MW	222.28
InChIKey	HFAIHLSDLUYLQA-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	2.0456
PSA	57.53
MR	63.3426
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.82111
PM7_Total_Energy_ev	-2726.42719
PM7_Electronic_Energy_ev	-16929.38877
PM7_Dipole_Debye	1.39917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.512
PM7_LUMO_Energy_ev	0.011
PM7_COSMO_Area_square_ang	265.48
PM7_COSMO_Volue_cubic_ang	286.98
PM7_Electron_Affinity_ev	-0.011
PM7_Ionization_Energy_ev	9.512
PM7_Energy_Gap_ev	9.523
PM7_Global_Hardness_ev	4.7615
PM7_Global_Softness_ev	0.21001785151737898
PM7_Chemical_Potential_ev	-4.7505
PM7_Electronigativity_ev	4.7505
PM7_Back_Donation_Energy_ev	-1.190375
PM7_Electrophilicity_ev	2.369762706080017
OPENEYE_Name	(2~{R})-2-[4-[(2~{R})-3-hydroxy-2-methyl-propyl]phenyl]propanoic acid
SMILES	c1cc(ccc1CC(C)CO)C(C(=O)O)C
Canonical_SMILES	OC[C@@H](Cc1ccc(cc1)[C@H](C(=O)O)C)C
InChI	1/C13H18O3/c1-9(8-14)7-11-3-5-12(6-4-11)10(2)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C13H18O3/c1-9(8-14)7-11-3-5-12(6-4-11)10(2)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16)/t9-,10-/m1/s1
AuxInfo	1/1/N:9,8,1,2,3,4,10,11,13,12,5,6,7,16,14,15/E:(3,4)(5,6)(15,16)/F:9,8,1,2,3,4,10,11,13,12,5,6,7,16,15,14/E:(3,4)(5,6)/rA:34cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;;s6s7s8;s9s10s11;d7;s7;s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,4.7604,0;-1,3.7604,0;-1,-2,0;0,-1,0;0,-3,0;0,3.7604,0;0,-2,0;-.866,5.2604,0;.866,5.2604,0;0,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;.5,-3,0;-.5,-3,0;.5,3.7604,0;.5,-2,0;.866,5.7604,0;.433,-4.25,0;
Duplicates	ChEBI180749_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180749_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180749_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180749_s0.sdf