CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192300 (2534673)

Formula C₁₂H₁₁N₃O₂

MW 229.24

InChIKey PELLGYXFCRGHIT-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 1.7632

PSA 60.05

MR 64.7123

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.28816

PM7_Total_Energy_ev -2769.40373

PM7_Electronic_Energy_ev -17019.90282

PM7_Dipole_Debye 4.88711

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev -0.427

PM7_COSMO_Area_square_ang 247.99

PM7_COSMO_Volue_cubic_ang 260.56

PM7_Electron_Affinity_ev 0.427

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -4.442

PM7_Electronigativity_ev 4.442

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 2.4572059775840596

OPENEYE_Name 2,4-dimethylpyrazolo[3,4-b]indole-7-carboxylic acid

SMILES c1cc2c(cc1C(=O)O)c3cn(nc3n2C)C

Canonical_SMILES Cn1cc2c(n1)n(c1c2cc(cc1)C(=O)O)C

InChI 1/C12H11N3O2/c1-14-6-9-8-5-7(12(16)17)3-4-10(8)15(2)11(9)13-14/h3-6H,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C12H11N3O2/c1-14-6-9-8-5-7(12(16)17)3-4-10(8)15(2)11(9)13-14/h3-6H,1-2H3,(H,16,17)

AuxInfo 1/1/N:11,12,1,2,3,4,7,5,6,8,9,10,13,14,15,16,17/E:(16,17)/F:11,12,1,2,3,4,7,5,6,8,9,10,13,14,15,17,16/rA:28nCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;s6;s7;;;d9;s4s11s13;s8s9s12;d10;s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s17;/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;3.0051,-1.2706,0;4.2422,.8118,0;4.2379,1.8138,0;2.6967,-.3194,0;-.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;3.4808,-1.1164,0;2.5295,-1.4249,0;3.1594,-1.7463,0;-2.1593,1.2612,0;

Duplicates CHEMBL5192300

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192300.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192300.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192300.sdf

Formula	C₁₂H₁₁N₃O₂
MW	229.24
InChIKey	PELLGYXFCRGHIT-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	1.7632
PSA	60.05
MR	64.7123
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.28816
PM7_Total_Energy_ev	-2769.40373
PM7_Electronic_Energy_ev	-17019.90282
PM7_Dipole_Debye	4.88711
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	-0.427
PM7_COSMO_Area_square_ang	247.99
PM7_COSMO_Volue_cubic_ang	260.56
PM7_Electron_Affinity_ev	0.427
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-4.442
PM7_Electronigativity_ev	4.442
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	2.4572059775840596
OPENEYE_Name	2,4-dimethylpyrazolo[3,4-b]indole-7-carboxylic acid
SMILES	c1cc2c(cc1C(=O)O)c3cn(nc3n2C)C
Canonical_SMILES	Cn1cc2c(n1)n(c1c2cc(cc1)C(=O)O)C
InChI	1/C12H11N3O2/c1-14-6-9-8-5-7(12(16)17)3-4-10(8)15(2)11(9)13-14/h3-6H,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C12H11N3O2/c1-14-6-9-8-5-7(12(16)17)3-4-10(8)15(2)11(9)13-14/h3-6H,1-2H3,(H,16,17)
AuxInfo	1/1/N:11,12,1,2,3,4,7,5,6,8,9,10,13,14,15,16,17/E:(16,17)/F:11,12,1,2,3,4,7,5,6,8,9,10,13,14,15,17,16/rA:28nCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;s6;s7;;;d9;s4s11s13;s8s9s12;d10;s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s17;/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;3.0051,-1.2706,0;4.2422,.8118,0;4.2379,1.8138,0;2.6967,-.3194,0;-.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;3.4808,-1.1164,0;2.5295,-1.4249,0;3.1594,-1.7463,0;-2.1593,1.2612,0;
Duplicates	CHEMBL5192300
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192300.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192300.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192300.sdf