CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194319 (2536924)

Formula C₁₄H₁₃N₃

MW 223.28

InChIKey TXUIOGQWBZRYCG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.8571

PSA 41.57

MR 68.3077

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.39004

PM7_Total_Energy_ev -2452.89004

PM7_Electronic_Energy_ev -16166.53807

PM7_Dipole_Debye 1.62163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.439

PM7_LUMO_Energy_ev -0.345

PM7_COSMO_Area_square_ang 253.97

PM7_COSMO_Volue_cubic_ang 277.97

PM7_Electron_Affinity_ev 0.345

PM7_Ionization_Energy_ev 8.439

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -4.392

PM7_Electronigativity_ev 4.392

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 2.383205337286879

OPENEYE_Name 3-[(6-methylpyrazin-2-yl)methyl]-1~{H}-indole

SMILES c1ccc2c(c1)c(c[nH]2)Cc3cncc(n3)C

Canonical_SMILES Cc1cncc(n1)Cc1c[nH]c2c1cccc2

InChI 1/C14H13N3/c1-10-7-15-9-12(17-10)6-11-8-16-14-5-3-2-4-13(11)14/h2-5,7-9,16H,6H2,1H3

InChI_3D 1S/C14H13N3/c1-10-7-15-9-12(17-10)6-11-8-16-14-5-3-2-4-13(11)14/h2-5,7-9,16H,6H2,1H3

AuxInfo 1/0/N:13,1,2,3,4,14,5,7,6,11,9,12,8,10,15,17,16/rA:30nCCCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d7s8;d4s8;d5;s6;s11;s9s12;s5d6;s11d12;s7s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.9228,-4.1242,0;2.637,-2.9596,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.5975,-3.3792,0;3.3117,-2.2146,0;5.5745,-3.5928,0;3.0028,-1.2636,0;2.9459,-3.9107,0;4.2953,-2.4208,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.0752,-4.6004,0;2.1481,-2.8549,0;3.7858,.5023,0;5.4676,-4.0813,0;5.6813,-3.1044,0;6.0629,-3.6996,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;

Duplicates CHEMBL5194319

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194319.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194319.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194319.sdf

Formula	C₁₄H₁₃N₃
MW	223.28
InChIKey	TXUIOGQWBZRYCG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.8571
PSA	41.57
MR	68.3077
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.39004
PM7_Total_Energy_ev	-2452.89004
PM7_Electronic_Energy_ev	-16166.53807
PM7_Dipole_Debye	1.62163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.439
PM7_LUMO_Energy_ev	-0.345
PM7_COSMO_Area_square_ang	253.97
PM7_COSMO_Volue_cubic_ang	277.97
PM7_Electron_Affinity_ev	0.345
PM7_Ionization_Energy_ev	8.439
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-4.392
PM7_Electronigativity_ev	4.392
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	2.383205337286879
OPENEYE_Name	3-[(6-methylpyrazin-2-yl)methyl]-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)Cc3cncc(n3)C
Canonical_SMILES	Cc1cncc(n1)Cc1c[nH]c2c1cccc2
InChI	1/C14H13N3/c1-10-7-15-9-12(17-10)6-11-8-16-14-5-3-2-4-13(11)14/h2-5,7-9,16H,6H2,1H3
InChI_3D	1S/C14H13N3/c1-10-7-15-9-12(17-10)6-11-8-16-14-5-3-2-4-13(11)14/h2-5,7-9,16H,6H2,1H3
AuxInfo	1/0/N:13,1,2,3,4,14,5,7,6,11,9,12,8,10,15,17,16/rA:30nCCCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d7s8;d4s8;d5;s6;s11;s9s12;s5d6;s11d12;s7s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.9228,-4.1242,0;2.637,-2.9596,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.5975,-3.3792,0;3.3117,-2.2146,0;5.5745,-3.5928,0;3.0028,-1.2636,0;2.9459,-3.9107,0;4.2953,-2.4208,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.0752,-4.6004,0;2.1481,-2.8549,0;3.7858,.5023,0;5.4676,-4.0813,0;5.6813,-3.1044,0;6.0629,-3.6996,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;
Duplicates	CHEMBL5194319
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194319.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194319.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194319.sdf