CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04001 (4295)

Formula C₁₁H₈N₂O₅

MW 248.19

InChIKey AHWMERGBWWROMM-PKGMMKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP 0.9622

PSA 119.49

MR 61.3425

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.18433

PM7_Total_Energy_ev -3307.99057

PM7_Electronic_Energy_ev -19277.37113

PM7_Dipole_Debye 5.9247

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev -1.023

PM7_COSMO_Area_square_ang 245.92

PM7_COSMO_Volue_cubic_ang 258.27

PM7_Electron_Affinity_ev 1.023

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 7.912

PM7_Global_Hardness_ev 3.956

PM7_Global_Softness_ev 0.2527805864509606

PM7_Chemical_Potential_ev -4.979

PM7_Electronigativity_ev 4.979

PM7_Back_Donation_Energy_ev -0.989

PM7_Electrophilicity_ev 3.1332711071789685

OPENEYE_Name 6-(oxaloamino)-1~{H}-indole-5-carboxylic acid

SMILES c1c[nH]c2c1cc(c(c2)NC(=O)C(=O)O)C(=O)O

Canonical_SMILES O=C(C(=O)O)Nc1cc2[nH]ccc2cc1C(=O)O

InChI 1/C11H8N2O5/c14-9(11(17)18)13-8-4-7-5(1-2-12-7)3-6(8)10(15)16/h1-4,12H,(H,13,14)(H,15,16)(H,17,18)/f/h13,15,17H

InChI_3D 1S/C11H8N2O5/c14-9(11(17)18)13-8-4-7-5(1-2-12-7)3-6(8)10(15)16/h1-4,12H,(H,13,14)(H,15,16)(H,17,18)

AuxInfo 1/1/N:1,4,2,3,5,6,7,8,10,9,11,12,13,15,14,17,16,18/E:(15,16)(17,18)/F:1,4,2,3,5,6,7,8,10,9,11,12,13,15,17,14,18,16/rA:26nCCCCCCCCCCCNNOOOOOHHHHHHHH/rB:;;d1;s1d2;s2;d3s5;s3d6;s6;;s10;s4s7;s8s10;d9;d10;d11;s9;s11;s1;s2;s3;s4;s12;s13;s17;s18;/rC:2.6938,-.3125,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;0,1.0058,0;-.8653,-.5013,0;-.8705,2.5032,0;-1.7379,3.0007,0;2.6938,1.3169,0;-.8675,1.5032,0;-1.732,-.0025,0;-.0059,3.0058,0;-2.6025,2.4981,0;-.8639,-1.5013,0;-1.7409,4.0007,0;2.8483,-.788,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.8483,1.7924,0;-1.2998,1.252,0;-1.2965,-1.7519,0;-2.1747,4.2494,0;

Duplicates DB04001

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04001.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04001.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04001.sdf

Formula	C₁₁H₈N₂O₅
MW	248.19
InChIKey	AHWMERGBWWROMM-PKGMMKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	0.9622
PSA	119.49
MR	61.3425
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.18433
PM7_Total_Energy_ev	-3307.99057
PM7_Electronic_Energy_ev	-19277.37113
PM7_Dipole_Debye	5.9247
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	-1.023
PM7_COSMO_Area_square_ang	245.92
PM7_COSMO_Volue_cubic_ang	258.27
PM7_Electron_Affinity_ev	1.023
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	7.912
PM7_Global_Hardness_ev	3.956
PM7_Global_Softness_ev	0.2527805864509606
PM7_Chemical_Potential_ev	-4.979
PM7_Electronigativity_ev	4.979
PM7_Back_Donation_Energy_ev	-0.989
PM7_Electrophilicity_ev	3.1332711071789685
OPENEYE_Name	6-(oxaloamino)-1~{H}-indole-5-carboxylic acid
SMILES	c1c[nH]c2c1cc(c(c2)NC(=O)C(=O)O)C(=O)O
Canonical_SMILES	O=C(C(=O)O)Nc1cc2[nH]ccc2cc1C(=O)O
InChI	1/C11H8N2O5/c14-9(11(17)18)13-8-4-7-5(1-2-12-7)3-6(8)10(15)16/h1-4,12H,(H,13,14)(H,15,16)(H,17,18)/f/h13,15,17H
InChI_3D	1S/C11H8N2O5/c14-9(11(17)18)13-8-4-7-5(1-2-12-7)3-6(8)10(15)16/h1-4,12H,(H,13,14)(H,15,16)(H,17,18)
AuxInfo	1/1/N:1,4,2,3,5,6,7,8,10,9,11,12,13,15,14,17,16,18/E:(15,16)(17,18)/F:1,4,2,3,5,6,7,8,10,9,11,12,13,15,17,14,18,16/rA:26nCCCCCCCCCCCNNOOOOOHHHHHHHH/rB:;;d1;s1d2;s2;d3s5;s3d6;s6;;s10;s4s7;s8s10;d9;d10;d11;s9;s11;s1;s2;s3;s4;s12;s13;s17;s18;/rC:2.6938,-.3125,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;0,1.0058,0;-.8653,-.5013,0;-.8705,2.5032,0;-1.7379,3.0007,0;2.6938,1.3169,0;-.8675,1.5032,0;-1.732,-.0025,0;-.0059,3.0058,0;-2.6025,2.4981,0;-.8639,-1.5013,0;-1.7409,4.0007,0;2.8483,-.788,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.8483,1.7924,0;-1.2998,1.252,0;-1.2965,-1.7519,0;-2.1747,4.2494,0;
Duplicates	DB04001
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04001.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04001.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04001.sdf