CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13848_p0 (11653)

Formula C₉H₁₀FNO₄

MW 215.18

InChIKey PAXWQORCRCBOCU-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.54

logP 0.8916

PSA 103.78

MR 49.5052

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.12857

PM7_Total_Energy_ev -3073.60964

PM7_Electronic_Energy_ev -16476.14134

PM7_Dipole_Debye 2.21559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 221.01

PM7_COSMO_Volue_cubic_ang 237.22

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -4.917

PM7_Electronigativity_ev 4.917

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 2.8396627906976746

OPENEYE_Name (2~{S})-2-amino-3-(2-fluoro-4,5-dihydroxy-phenyl)propanoic acid

SMILES c1c(c(cc(c1O)O)F)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](Cc1cc(O)c(cc1F)O)N

InChI 1/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/f/h14H

InChI_3D 1S/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1

AuxInfo 1/1/N:8,1,2,3,6,9,4,5,7,15,10,12,13,11,14/E:(14,15)/F:8,1,2,3,6,9,4,5,7,15,10,12,13,14,11/rA:25cCCCCCCCCCNOOOOFHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;s3;s7s8;s9;d7;s4;s5;s7;s6;s1;s2;s8;s8;s9;s10;s10;s12;s13;s14;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-3.0999,1.6301,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.47,2.995,0;-4.0999,1.6271,0;0,-1,0;1.7328,-.0038,0;-2.5974,.7655,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-3.9023,2.7438,0;-3.4715,3.495,0;.433,-1.25,0;2.1662,.2456,0;-2.8461,.3318,0;

Duplicates DB13848_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13848_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13848_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13848_p0.sdf

Formula	C₉H₁₀FNO₄
MW	215.18
InChIKey	PAXWQORCRCBOCU-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.54
logP	0.8916
PSA	103.78
MR	49.5052
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.12857
PM7_Total_Energy_ev	-3073.60964
PM7_Electronic_Energy_ev	-16476.14134
PM7_Dipole_Debye	2.21559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	221.01
PM7_COSMO_Volue_cubic_ang	237.22
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-4.917
PM7_Electronigativity_ev	4.917
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	2.8396627906976746
OPENEYE_Name	(2~{S})-2-amino-3-(2-fluoro-4,5-dihydroxy-phenyl)propanoic acid
SMILES	c1c(c(cc(c1O)O)F)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cc1cc(O)c(cc1F)O)N
InChI	1/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/f/h14H
InChI_3D	1S/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1
AuxInfo	1/1/N:8,1,2,3,6,9,4,5,7,15,10,12,13,11,14/E:(14,15)/F:8,1,2,3,6,9,4,5,7,15,10,12,13,14,11/rA:25cCCCCCCCCCNOOOOFHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;s3;s7s8;s9;d7;s4;s5;s7;s6;s1;s2;s8;s8;s9;s10;s10;s12;s13;s14;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-3.0999,1.6301,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.47,2.995,0;-4.0999,1.6271,0;0,-1,0;1.7328,-.0038,0;-2.5974,.7655,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-3.9023,2.7438,0;-3.4715,3.495,0;.433,-1.25,0;2.1662,.2456,0;-2.8461,.3318,0;
Duplicates	DB13848_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13848_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13848_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13848_p0.sdf