CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13848_p7 (11654)

Formula C₉H₁₀FNO₄

MW 215.18

InChIKey PAXWQORCRCBOCU-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.83

logP -0.5255

PSA 105.4

MR 50.7629

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.60509

PM7_Total_Energy_ev -3072.46842

PM7_Electronic_Energy_ev -16319.96565

PM7_Dipole_Debye 9.99815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.461

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 220.56

PM7_COSMO_Volue_cubic_ang 231.06

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 9.461

PM7_Energy_Gap_ev 8.355

PM7_Global_Hardness_ev 4.1775

PM7_Global_Softness_ev 0.23937761819269898

PM7_Chemical_Potential_ev -5.2835

PM7_Electronigativity_ev 5.2835

PM7_Back_Donation_Energy_ev -1.044375

PM7_Electrophilicity_ev 3.3411576600837822

OPENEYE_Name (2~{S})-2-azaniumyl-3-(2-fluoro-4,5-dihydroxy-phenyl)propanoate

SMILES c1c(c(cc(c1O)O)F)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](Cc1cc(O)c(cc1F)O)[NH3+]

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/h11H

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)/p+1/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:m/E:m/rA:25cCCCCCCCCCN+OOOO-FHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;s3;s7s8;s9;d7;s4;s5;s7;s6;s1;s2;s8;s8;s9;s10;s10;s12;s13;s10;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-2.1051,3.3651,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.47,2.995,0;-1.1051,3.368,0;0,-1,0;1.7328,-.0038,0;-2.6076,4.2296,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.8512,2.0638,0;-3.7187,2.5613,0;-3.2213,3.4288,0;.433,-1.25,0;2.1662,.2456,0;-3.9037,3.2437,0;

Duplicates DB13848_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13848_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13848_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13848_p7.sdf

Formula	C₉H₁₀FNO₄
MW	215.18
InChIKey	PAXWQORCRCBOCU-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.83
logP	-0.5255
PSA	105.4
MR	50.7629
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.60509
PM7_Total_Energy_ev	-3072.46842
PM7_Electronic_Energy_ev	-16319.96565
PM7_Dipole_Debye	9.99815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.461
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	220.56
PM7_COSMO_Volue_cubic_ang	231.06
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	9.461
PM7_Energy_Gap_ev	8.355
PM7_Global_Hardness_ev	4.1775
PM7_Global_Softness_ev	0.23937761819269898
PM7_Chemical_Potential_ev	-5.2835
PM7_Electronigativity_ev	5.2835
PM7_Back_Donation_Energy_ev	-1.044375
PM7_Electrophilicity_ev	3.3411576600837822
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(2-fluoro-4,5-dihydroxy-phenyl)propanoate
SMILES	c1c(c(cc(c1O)O)F)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cc1cc(O)c(cc1F)O)[NH3+]
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/h11H
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)/p+1/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:m/E:m/rA:25cCCCCCCCCCN+OOOO-FHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;s3;s7s8;s9;d7;s4;s5;s7;s6;s1;s2;s8;s8;s9;s10;s10;s12;s13;s10;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-2.1051,3.3651,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.47,2.995,0;-1.1051,3.368,0;0,-1,0;1.7328,-.0038,0;-2.6076,4.2296,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.8512,2.0638,0;-3.7187,2.5613,0;-3.2213,3.4288,0;.433,-1.25,0;2.1662,.2456,0;-3.9037,3.2437,0;
Duplicates	DB13848_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13848_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13848_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13848_p7.sdf