CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194256 (2536853)

Formula C₁₁H₉N₃O₂

MW 215.21

InChIKey ROLYHJODMGLFNC-NLVQTBMLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 1.7528

PSA 70.91

MR 59.811

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.00615

PM7_Total_Energy_ev -2619.61101

PM7_Electronic_Energy_ev -15187.04074

PM7_Dipole_Debye 4.69557

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 231.21

PM7_COSMO_Volue_cubic_ang 238.42

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 8.225

PM7_Global_Hardness_ev 4.1125

PM7_Global_Softness_ev 0.24316109422492402

PM7_Chemical_Potential_ev -4.6515

PM7_Electronigativity_ev 4.6515

PM7_Back_Donation_Energy_ev -1.028125

PM7_Electrophilicity_ev 2.63057170212766

OPENEYE_Name 2-methyl-4~{H}-pyrazolo[3,4-b]indole-7-carboxylic acid

SMILES c1cc2c(cc1C(=O)O)c3cn(nc3[nH]2)C

Canonical_SMILES Cn1nc2c(c1)c1c([nH]2)ccc(c1)C(=O)O

InChI 1/C11H9N3O2/c1-14-5-8-7-4-6(11(15)16)2-3-9(7)12-10(8)13-14/h2-5H,1H3,(H,12,13)(H,15,16)/f/h12,15H

InChI_3D 1S/C11H9N3O2/c1-14-5-8-7-4-6(11(15)16)2-3-9(7)12-10(8)13-14/h2-5H,1H3,(H,12,13)(H,15,16)

AuxInfo 1/1/N:11,1,2,3,4,7,5,6,8,9,10,13,12,14,15,16/E:(15,16)/F:11,1,2,3,4,7,5,6,8,9,10,13,12,14,16,15/rA:25nCCCCCCCCCCCNNNOOHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;s6;s7;;d9;s8s9;s4s11s12;d10;s10;s1;s2;s3;s4;s11;s11;s11;s13;s16;/rC:;.8635,-.5043,0;.8736,1.5067,0;3.2838,2.1191,0;1.7426,.9967,0;2.6984,1.3061,0;.0051,1.0055,0;1.7415,-.0079,0;3.2908,.4981,0;-.8596,1.5078,0;5.0443,2.4051,0;4.2422,.8118,0;2.6967,-.3194,0;4.2379,1.8138,0;-.857,2.5078,0;-1.7269,1.0101,0;-.4343,-.2478,0;.86,-1.0043,0;.8754,2.0067,0;3.1272,2.5939,0;4.7487,2.8083,0;5.34,2.0019,0;5.4476,2.7008,0;2.8509,-.795,0;-2.1593,1.2612,0;

Duplicates CHEMBL5194256

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194256.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194256.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194256.sdf

Formula	C₁₁H₉N₃O₂
MW	215.21
InChIKey	ROLYHJODMGLFNC-NLVQTBMLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	1.7528
PSA	70.91
MR	59.811
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.00615
PM7_Total_Energy_ev	-2619.61101
PM7_Electronic_Energy_ev	-15187.04074
PM7_Dipole_Debye	4.69557
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	231.21
PM7_COSMO_Volue_cubic_ang	238.42
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	8.225
PM7_Global_Hardness_ev	4.1125
PM7_Global_Softness_ev	0.24316109422492402
PM7_Chemical_Potential_ev	-4.6515
PM7_Electronigativity_ev	4.6515
PM7_Back_Donation_Energy_ev	-1.028125
PM7_Electrophilicity_ev	2.63057170212766
OPENEYE_Name	2-methyl-4~{H}-pyrazolo[3,4-b]indole-7-carboxylic acid
SMILES	c1cc2c(cc1C(=O)O)c3cn(nc3[nH]2)C
Canonical_SMILES	Cn1nc2c(c1)c1c([nH]2)ccc(c1)C(=O)O
InChI	1/C11H9N3O2/c1-14-5-8-7-4-6(11(15)16)2-3-9(7)12-10(8)13-14/h2-5H,1H3,(H,12,13)(H,15,16)/f/h12,15H
InChI_3D	1S/C11H9N3O2/c1-14-5-8-7-4-6(11(15)16)2-3-9(7)12-10(8)13-14/h2-5H,1H3,(H,12,13)(H,15,16)
AuxInfo	1/1/N:11,1,2,3,4,7,5,6,8,9,10,13,12,14,15,16/E:(15,16)/F:11,1,2,3,4,7,5,6,8,9,10,13,12,14,16,15/rA:25nCCCCCCCCCCCNNNOOHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;s6;s7;;d9;s8s9;s4s11s12;d10;s10;s1;s2;s3;s4;s11;s11;s11;s13;s16;/rC:;.8635,-.5043,0;.8736,1.5067,0;3.2838,2.1191,0;1.7426,.9967,0;2.6984,1.3061,0;.0051,1.0055,0;1.7415,-.0079,0;3.2908,.4981,0;-.8596,1.5078,0;5.0443,2.4051,0;4.2422,.8118,0;2.6967,-.3194,0;4.2379,1.8138,0;-.857,2.5078,0;-1.7269,1.0101,0;-.4343,-.2478,0;.86,-1.0043,0;.8754,2.0067,0;3.1272,2.5939,0;4.7487,2.8083,0;5.34,2.0019,0;5.4476,2.7008,0;2.8509,-.795,0;-2.1593,1.2612,0;
Duplicates	CHEMBL5194256
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194256.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194256.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194256.sdf