CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196517 (2539317)

Formula C₁₃H₁₀N₂O₃

MW 242.23

InChIKey KQEFLAZBZHKQHN-OENXLSQZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.03

logP 1.9066

PSA 86.21

MR 66.6868

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.9639

PM7_Total_Energy_ev -2989.65165

PM7_Electronic_Energy_ev -18460.17403

PM7_Dipole_Debye 4.5009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -1.059

PM7_COSMO_Area_square_ang 248.25

PM7_COSMO_Volue_cubic_ang 263.7

PM7_Electron_Affinity_ev 1.059

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -5.124

PM7_Electronigativity_ev 5.124

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 3.2294435424354244

OPENEYE_Name 2-(hydroxymethyl)-9~{H}-pyrido[2,3-b]indole-3-carboxylic acid

SMILES c1ccc2c(c1)c3cc(c(nc3[nH]2)CO)C(=O)O

Canonical_SMILES OCc1nc2[nH]c3c(c2cc1C(=O)O)cccc3

InChI 1/C13H10N2O3/c16-6-11-9(13(17)18)5-8-7-3-1-2-4-10(7)14-12(8)15-11/h1-5,16H,6H2,(H,14,15)(H,17,18)/f/h14,17H

InChI_3D 1S/C13H10N2O3/c16-6-11-9(13(17)18)5-8-7-3-1-2-4-10(7)14-12(8)15-11/h1-5,16H,6H2,(H,14,15)(H,17,18)

AuxInfo 1/1/N:1,2,3,4,5,13,6,7,8,9,10,11,12,15,14,18,16,17/E:(17,18)/F:1,2,3,4,5,13,6,7,8,9,10,11,12,15,14,18,17,16/rA:28nCCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;s5;d4s6;d8;s7;s8;s10;s10d11;s9s11;d12;s12;s13;s1;s2;s3;s4;s5;s13;s13;s15;s17;s18;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-3.6518,-1.1492,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-4.6369,-.9329,0;-1.6599,.5538,0;-4.9434,.0258,0;-3.2868,.5554,0;-5.3103,-1.6722,0;-5.9203,.2397,0;-4.2648,.7681,0;-2.4768,1.1478,0;-6.2872,-1.4587,0;-5.0067,-2.625,0;-6.8971,.4536,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.4989,-1.6252,0;-6.0272,-.2487,0;-5.8133,.7281,0;-2.4775,1.6478,0;-5.3434,-2.9947,0;-7.2339,.0841,0;

Duplicates CHEMBL5196517

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196517.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196517.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196517.sdf

Formula	C₁₃H₁₀N₂O₃
MW	242.23
InChIKey	KQEFLAZBZHKQHN-OENXLSQZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.03
logP	1.9066
PSA	86.21
MR	66.6868
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.9639
PM7_Total_Energy_ev	-2989.65165
PM7_Electronic_Energy_ev	-18460.17403
PM7_Dipole_Debye	4.5009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-1.059
PM7_COSMO_Area_square_ang	248.25
PM7_COSMO_Volue_cubic_ang	263.7
PM7_Electron_Affinity_ev	1.059
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-5.124
PM7_Electronigativity_ev	5.124
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	3.2294435424354244
OPENEYE_Name	2-(hydroxymethyl)-9~{H}-pyrido[2,3-b]indole-3-carboxylic acid
SMILES	c1ccc2c(c1)c3cc(c(nc3[nH]2)CO)C(=O)O
Canonical_SMILES	OCc1nc2[nH]c3c(c2cc1C(=O)O)cccc3
InChI	1/C13H10N2O3/c16-6-11-9(13(17)18)5-8-7-3-1-2-4-10(7)14-12(8)15-11/h1-5,16H,6H2,(H,14,15)(H,17,18)/f/h14,17H
InChI_3D	1S/C13H10N2O3/c16-6-11-9(13(17)18)5-8-7-3-1-2-4-10(7)14-12(8)15-11/h1-5,16H,6H2,(H,14,15)(H,17,18)
AuxInfo	1/1/N:1,2,3,4,5,13,6,7,8,9,10,11,12,15,14,18,16,17/E:(17,18)/F:1,2,3,4,5,13,6,7,8,9,10,11,12,15,14,18,17,16/rA:28nCCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;s5;d4s6;d8;s7;s8;s10;s10d11;s9s11;d12;s12;s13;s1;s2;s3;s4;s5;s13;s13;s15;s17;s18;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-3.6518,-1.1492,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-4.6369,-.9329,0;-1.6599,.5538,0;-4.9434,.0258,0;-3.2868,.5554,0;-5.3103,-1.6722,0;-5.9203,.2397,0;-4.2648,.7681,0;-2.4768,1.1478,0;-6.2872,-1.4587,0;-5.0067,-2.625,0;-6.8971,.4536,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.4989,-1.6252,0;-6.0272,-.2487,0;-5.8133,.7281,0;-2.4775,1.6478,0;-5.3434,-2.9947,0;-7.2339,.0841,0;
Duplicates	CHEMBL5196517
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196517.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196517.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196517.sdf