CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07381 (6819)

Formula C₉H₁₀O₃

MW 166.18

InChIKey NWCHELUCVWSRRS-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 0.72

logP 0.9787

PSA 57.53

MR 43.8386

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.49009

PM7_Total_Energy_ev -2126.50284

PM7_Electronic_Energy_ev -11124.86798

PM7_Dipole_Debye 2.18764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.831

PM7_LUMO_Energy_ev -0.128

PM7_COSMO_Area_square_ang 191.39

PM7_COSMO_Volue_cubic_ang 199.11

PM7_Electron_Affinity_ev 0.128

PM7_Ionization_Energy_ev 9.831

PM7_Energy_Gap_ev 9.703

PM7_Global_Hardness_ev 4.8515

PM7_Global_Softness_ev 0.20612181799443471

PM7_Chemical_Potential_ev -4.9795

PM7_Electronigativity_ev 4.9795

PM7_Back_Donation_Energy_ev -1.212875

PM7_Electrophilicity_ev 2.5554385499330103

OPENEYE_Name (2~{S})-2-hydroxy-2-phenyl-propanoic acid

SMILES c1ccc(cc1)C(C(=O)O)(C)O

Canonical_SMILES OC(=O)[C@](c1ccccc1)(O)C

InChI 1/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,9,10,11,12/E:(3,4)(5,6)(10,11)/F:8,1,2,3,4,5,6,7,9,11,10,12/E:(3,4)(5,6)/rA:22cCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7s8;d7;s7;s9;s1;s2;s3;s4;s5;s8;s8;s8;s11;s12;/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;0,3.7604,0;-.866,5.2604,0;.866,5.2604,0;1,3.7604,0;0,-.5,0;-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;.866,5.7604,0;1.25,4.1934,0;

Duplicates DB07381

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07381.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07381.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07381.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	NWCHELUCVWSRRS-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	0.72
logP	0.9787
PSA	57.53
MR	43.8386
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.49009
PM7_Total_Energy_ev	-2126.50284
PM7_Electronic_Energy_ev	-11124.86798
PM7_Dipole_Debye	2.18764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.831
PM7_LUMO_Energy_ev	-0.128
PM7_COSMO_Area_square_ang	191.39
PM7_COSMO_Volue_cubic_ang	199.11
PM7_Electron_Affinity_ev	0.128
PM7_Ionization_Energy_ev	9.831
PM7_Energy_Gap_ev	9.703
PM7_Global_Hardness_ev	4.8515
PM7_Global_Softness_ev	0.20612181799443471
PM7_Chemical_Potential_ev	-4.9795
PM7_Electronigativity_ev	4.9795
PM7_Back_Donation_Energy_ev	-1.212875
PM7_Electrophilicity_ev	2.5554385499330103
OPENEYE_Name	(2~{S})-2-hydroxy-2-phenyl-propanoic acid
SMILES	c1ccc(cc1)C(C(=O)O)(C)O
Canonical_SMILES	OC(=O)[C@](c1ccccc1)(O)C
InChI	1/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,9,10,11,12/E:(3,4)(5,6)(10,11)/F:8,1,2,3,4,5,6,7,9,11,10,12/E:(3,4)(5,6)/rA:22cCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7s8;d7;s7;s9;s1;s2;s3;s4;s5;s8;s8;s8;s11;s12;/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;0,3.7604,0;-.866,5.2604,0;.866,5.2604,0;1,3.7604,0;0,-.5,0;-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;.866,5.7604,0;1.25,4.1934,0;
Duplicates	DB07381
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07381.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07381.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07381.sdf