CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4492 (1786)

Formula C₁₄H₁₁NO₆

MW 289.24

InChIKey SVZLTRRSGWXPBL-CMLSCEPHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.59

logP 2.3108

PSA 127.09

MR 73.9503

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.03206

PM7_Total_Energy_ev -3826.63565

PM7_Electronic_Energy_ev -24661.55708

PM7_Dipole_Debye 2.0352

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.898

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 284.65

PM7_COSMO_Volue_cubic_ang 308.47

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 8.898

PM7_Energy_Gap_ev 8.01

PM7_Global_Hardness_ev 4.005

PM7_Global_Softness_ev 0.24968789013732834

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -1.00125

PM7_Electrophilicity_ev 2.9889449438202247

OPENEYE_Name 2-(2-carboxy-5-hydroxy-anilino)-4-hydroxy-benzoic acid

SMILES c1cc(cc(c1C(=O)O)Nc2cc(ccc2C(=O)O)O)O

Canonical_SMILES Oc1ccc(c(c1)Nc1cc(O)ccc1C(=O)O)C(=O)O

InChI 1/C14H11NO6/c16-7-1-3-9(13(18)19)11(5-7)15-12-6-8(17)2-4-10(12)14(20)21/h1-6,15-17H,(H,18,19)(H,20,21)/f/h18,20H

InChI_3D 1S/C14H11NO6/c16-7-1-3-9(13(18)19)11(5-7)15-12-6-8(17)2-4-10(12)14(20)21/h1-6,15-17H,(H,18,19)(H,20,21)

AuxInfo 1/1/N:3,4,1,2,5,6,11,12,7,8,9,10,13,14,15,18,19,16,20,17,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19,20,21)/gE:(1,2)/F:3,4,1,2,5,6,11,12,7,8,9,10,13,14,15,18,19,20,16,21,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,20)(19,21)/rA:32nCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7;s8;s9s10;d13;d14;s11;s12;s13;s14;s1;s2;s3;s4;s5;s6;s15;s18;s19;s20;s21;/rC:-.8675,.4975,0;4.9835,.114,0;-.8675,1.5027,0;4.9864,1.1192,0;.8675,1.5027,0;3.2514,1.1242,0;;4.1146,-.381,0;.8675,.4975,0;3.2485,.119,0;0,2.0104,0;4.1204,1.6294,0;0,-1,0;4.1117,-1.381,0;2.3818,-.3797,0;-.866,-1.5,0;3.2442,-1.8785,0;0,3.0104,0;4.1233,2.6294,0;.866,-1.5,0;4.9762,-1.8835,0;-1.3001,.2469,0;5.4154,-.1379,0;-1.3012,1.7514,0;5.4209,1.3667,0;1.3012,1.7514,0;2.8184,1.3742,0;2.381,-.8797,0;-.433,3.2604,0;4.557,2.8782,0;.866,-2,0;4.9748,-2.3835,0;

Duplicates ChEBI4492

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4492.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4492.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4492.sdf

Formula	C₁₄H₁₁NO₆
MW	289.24
InChIKey	SVZLTRRSGWXPBL-CMLSCEPHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.59
logP	2.3108
PSA	127.09
MR	73.9503
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.03206
PM7_Total_Energy_ev	-3826.63565
PM7_Electronic_Energy_ev	-24661.55708
PM7_Dipole_Debye	2.0352
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.898
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	284.65
PM7_COSMO_Volue_cubic_ang	308.47
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	8.898
PM7_Energy_Gap_ev	8.01
PM7_Global_Hardness_ev	4.005
PM7_Global_Softness_ev	0.24968789013732834
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-1.00125
PM7_Electrophilicity_ev	2.9889449438202247
OPENEYE_Name	2-(2-carboxy-5-hydroxy-anilino)-4-hydroxy-benzoic acid
SMILES	c1cc(cc(c1C(=O)O)Nc2cc(ccc2C(=O)O)O)O
Canonical_SMILES	Oc1ccc(c(c1)Nc1cc(O)ccc1C(=O)O)C(=O)O
InChI	1/C14H11NO6/c16-7-1-3-9(13(18)19)11(5-7)15-12-6-8(17)2-4-10(12)14(20)21/h1-6,15-17H,(H,18,19)(H,20,21)/f/h18,20H
InChI_3D	1S/C14H11NO6/c16-7-1-3-9(13(18)19)11(5-7)15-12-6-8(17)2-4-10(12)14(20)21/h1-6,15-17H,(H,18,19)(H,20,21)
AuxInfo	1/1/N:3,4,1,2,5,6,11,12,7,8,9,10,13,14,15,18,19,16,20,17,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19,20,21)/gE:(1,2)/F:3,4,1,2,5,6,11,12,7,8,9,10,13,14,15,18,19,20,16,21,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,20)(19,21)/rA:32nCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7;s8;s9s10;d13;d14;s11;s12;s13;s14;s1;s2;s3;s4;s5;s6;s15;s18;s19;s20;s21;/rC:-.8675,.4975,0;4.9835,.114,0;-.8675,1.5027,0;4.9864,1.1192,0;.8675,1.5027,0;3.2514,1.1242,0;;4.1146,-.381,0;.8675,.4975,0;3.2485,.119,0;0,2.0104,0;4.1204,1.6294,0;0,-1,0;4.1117,-1.381,0;2.3818,-.3797,0;-.866,-1.5,0;3.2442,-1.8785,0;0,3.0104,0;4.1233,2.6294,0;.866,-1.5,0;4.9762,-1.8835,0;-1.3001,.2469,0;5.4154,-.1379,0;-1.3012,1.7514,0;5.4209,1.3667,0;1.3012,1.7514,0;2.8184,1.3742,0;2.381,-.8797,0;-.433,3.2604,0;4.557,2.8782,0;.866,-2,0;4.9748,-2.3835,0;
Duplicates	ChEBI4492
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4492.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4492.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4492.sdf