CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07663 (7144)

Formula C₁₈H₁₃NO₇

MW 355.3

InChIKey QISJEFYTLZTWIQ-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.23

logP 1.3202

PSA 132.21

MR 91.5761

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.85255

PM7_Total_Energy_ev -4639.64355

PM7_Electronic_Energy_ev -33803.34997

PM7_Dipole_Debye 1.25527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.348

PM7_LUMO_Energy_ev -2.016

PM7_COSMO_Area_square_ang 332.97

PM7_COSMO_Volue_cubic_ang 394.85

PM7_Electron_Affinity_ev 2.016

PM7_Ionization_Energy_ev 9.348

PM7_Energy_Gap_ev 7.332

PM7_Global_Hardness_ev 3.666

PM7_Global_Softness_ev 0.27277686852154936

PM7_Chemical_Potential_ev -5.682

PM7_Electronigativity_ev 5.682

PM7_Back_Donation_Energy_ev -0.9165

PM7_Electrophilicity_ev 4.403317512274959

OPENEYE_Name 2-[(1~{R})-1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxo-isoindoline-5-carboxylic acid

SMILES c1cc(cc2c1C(=O)N(C2=O)C(C(=O)O)Cc3ccc(cc3)O)C(=O)O

Canonical_SMILES Oc1ccc(cc1)C[C@@H](N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)C(=O)O

InChI 1/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/f/h23,25H

InChI_3D 1S/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/t14-/m1/s1

AuxInfo 1/1/N:3,4,2,5,6,1,17,7,11,10,12,8,9,18,13,14,15,16,19,24,20,21,22,25,23,26/E:(1,2)(4,5)(23,24)(25,26)/F:3,4,2,5,6,1,17,7,11,10,12,8,9,18,13,14,15,16,19,24,20,21,25,22,26,23/E:(1,2)(4,5)/rA:39cCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7d8;s2d7;s3d4;s5d6;s8;s9;s10;;s11;s16s17;s13s14s18;d13;d14;d15;d16;s12;s15;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s24;s25;s26;/rC:.868,.5079,0;;7.5332,.3641,0;7.5334,-1.3709,0;8.5384,.3642,0;8.5386,-1.3708,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;7.0358,-.5034,0;9.0462,-.5033,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;5.0359,-1.5035,0;6.0358,-.5034,0;5.0358,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;4.1699,-2.0035,0;10.0462,-.5032,0;-.8639,-2.507,0;5.9019,-2.0034,0;.868,1.0079,0;-.4337,.2487,0;7.2826,.7968,0;7.2827,-1.8035,0;8.7871,.798,0;8.7873,-1.8045,0;.8677,-2.0037,0;6.0358,-1.0034,0;6.0358,-.0034,0;5.0358,-.0035,0;10.2962,-.0702,0;-1.2966,-2.7576,0;5.9019,-2.5034,0;

Duplicates DB07663

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07663.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07663.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07663.sdf

Formula	C₁₈H₁₃NO₇
MW	355.3
InChIKey	QISJEFYTLZTWIQ-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.23
logP	1.3202
PSA	132.21
MR	91.5761
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.85255
PM7_Total_Energy_ev	-4639.64355
PM7_Electronic_Energy_ev	-33803.34997
PM7_Dipole_Debye	1.25527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.348
PM7_LUMO_Energy_ev	-2.016
PM7_COSMO_Area_square_ang	332.97
PM7_COSMO_Volue_cubic_ang	394.85
PM7_Electron_Affinity_ev	2.016
PM7_Ionization_Energy_ev	9.348
PM7_Energy_Gap_ev	7.332
PM7_Global_Hardness_ev	3.666
PM7_Global_Softness_ev	0.27277686852154936
PM7_Chemical_Potential_ev	-5.682
PM7_Electronigativity_ev	5.682
PM7_Back_Donation_Energy_ev	-0.9165
PM7_Electrophilicity_ev	4.403317512274959
OPENEYE_Name	2-[(1~{R})-1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxo-isoindoline-5-carboxylic acid
SMILES	c1cc(cc2c1C(=O)N(C2=O)C(C(=O)O)Cc3ccc(cc3)O)C(=O)O
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)C(=O)O
InChI	1/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/f/h23,25H
InChI_3D	1S/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/t14-/m1/s1
AuxInfo	1/1/N:3,4,2,5,6,1,17,7,11,10,12,8,9,18,13,14,15,16,19,24,20,21,22,25,23,26/E:(1,2)(4,5)(23,24)(25,26)/F:3,4,2,5,6,1,17,7,11,10,12,8,9,18,13,14,15,16,19,24,20,21,25,22,26,23/E:(1,2)(4,5)/rA:39cCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7d8;s2d7;s3d4;s5d6;s8;s9;s10;;s11;s16s17;s13s14s18;d13;d14;d15;d16;s12;s15;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s24;s25;s26;/rC:.868,.5079,0;;7.5332,.3641,0;7.5334,-1.3709,0;8.5384,.3642,0;8.5386,-1.3708,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;7.0358,-.5034,0;9.0462,-.5033,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;5.0359,-1.5035,0;6.0358,-.5034,0;5.0358,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;4.1699,-2.0035,0;10.0462,-.5032,0;-.8639,-2.507,0;5.9019,-2.0034,0;.868,1.0079,0;-.4337,.2487,0;7.2826,.7968,0;7.2827,-1.8035,0;8.7871,.798,0;8.7873,-1.8045,0;.8677,-2.0037,0;6.0358,-1.0034,0;6.0358,-.0034,0;5.0358,-.0035,0;10.2962,-.0702,0;-1.2966,-2.7576,0;5.9019,-2.5034,0;
Duplicates	DB07663
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07663.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07663.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07663.sdf