CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01662 (1898)

Formula C₁₀H₁₂O₃

MW 180.2

InChIKey HGNFDPZASRDVLL-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 1.6554

PSA 57.53

MR 49.6238

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.44601

PM7_Total_Energy_ev -2276.81008

PM7_Electronic_Energy_ev -12579.46862

PM7_Dipole_Debye 2.19525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.241

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 209.51

PM7_COSMO_Volue_cubic_ang 224.08

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 9.241

PM7_Energy_Gap_ev 9.22

PM7_Global_Hardness_ev 4.61

PM7_Global_Softness_ev 0.21691973969631237

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -1.1525

PM7_Electrophilicity_ev 2.326047830802603

OPENEYE_Name (2~{R})-3-(2-hydroxyphenyl)-2-methyl-propanoic acid

SMILES c1ccc(c(c1)CC(C(=O)O)C)O

Canonical_SMILES OC(=O)[C@@H](Cc1ccccc1O)C

InChI 1/C10H12O3/c1-7(10(12)13)6-8-4-2-3-5-9(8)11/h2-5,7,11H,6H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H12O3/c1-7(10(12)13)6-8-4-2-3-5-9(8)11/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1

AuxInfo 1/1/N:8,1,2,3,4,9,10,5,6,7,12,11,13/E:(12,13)/F:8,1,2,3,4,9,10,5,6,7,12,13,11/rA:25cCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s7s8s9;d7;s6;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.1051,3.3651,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;2.6076,4.2296,0;0,3.0104,0;1.1051,3.368,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;-.433,3.2604,0;.8563,3.8018,0;

Duplicates DB01662

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01662.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01662.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01662.sdf

Formula	C₁₀H₁₂O₃
MW	180.2
InChIKey	HGNFDPZASRDVLL-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	1.6554
PSA	57.53
MR	49.6238
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.44601
PM7_Total_Energy_ev	-2276.81008
PM7_Electronic_Energy_ev	-12579.46862
PM7_Dipole_Debye	2.19525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.241
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	209.51
PM7_COSMO_Volue_cubic_ang	224.08
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	9.241
PM7_Energy_Gap_ev	9.22
PM7_Global_Hardness_ev	4.61
PM7_Global_Softness_ev	0.21691973969631237
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-1.1525
PM7_Electrophilicity_ev	2.326047830802603
OPENEYE_Name	(2~{R})-3-(2-hydroxyphenyl)-2-methyl-propanoic acid
SMILES	c1ccc(c(c1)CC(C(=O)O)C)O
Canonical_SMILES	OC(=O)[C@@H](Cc1ccccc1O)C
InChI	1/C10H12O3/c1-7(10(12)13)6-8-4-2-3-5-9(8)11/h2-5,7,11H,6H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H12O3/c1-7(10(12)13)6-8-4-2-3-5-9(8)11/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1
AuxInfo	1/1/N:8,1,2,3,4,9,10,5,6,7,12,11,13/E:(12,13)/F:8,1,2,3,4,9,10,5,6,7,12,13,11/rA:25cCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s7s8s9;d7;s6;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.1051,3.3651,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;2.6076,4.2296,0;0,3.0104,0;1.1051,3.368,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;-.433,3.2604,0;.8563,3.8018,0;
Duplicates	DB01662
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01662.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01662.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01662.sdf