CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186390 (2528243)

Formula C₁₆H₁₁N₃

MW 245.28

InChIKey SQKVBMCGMZWQHQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 0

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 2.94

logP 3.7781

PSA 41.57

MR 76.8307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.64788

PM7_Total_Energy_ev -2671.05273

PM7_Electronic_Energy_ev -17972.90641

PM7_Dipole_Debye 4.66669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 267.23

PM7_COSMO_Volue_cubic_ang 287.64

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -4.8295

PM7_Electronigativity_ev 4.8295

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 3.0397589274077936

OPENEYE_Name 1-(3-pyridyl)-9~{H}-pyrido[3,4-b]indole

SMILES c1ccc2c(c1)c3ccnc(c3[nH]2)c4cccnc4

Canonical_SMILES c1ccc(cn1)c1nccc2c1[nH]c1c2cccc1

InChI 1/C16H11N3/c1-2-6-14-12(5-1)13-7-9-18-15(16(13)19-14)11-4-3-8-17-10-11/h1-10,19H

InChI_3D 1S/C16H11N3/c1-2-6-14-12(5-1)13-7-9-18-15(16(13)19-14)11-4-3-8-17-10-11/h1-10,19H

AuxInfo 1/0/N:1,2,3,5,4,6,7,8,9,10,13,11,12,14,16,15,17,18,19/rA:30nCCCCCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;d7;;d4;s7s11;s5d10;d6s11;d12;s13s15;d8s10;s9d16;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;/rC:;-.3143,.9606,0;3.8927,4.3521,0;.9816,-.2059,0;3.5885,3.3994,0;.3605,1.7075,0;3.3258,-.2052,0;4.8755,4.5632,0;4.3095,.0013,0;5.2399,2.8669,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;5.5541,3.8216,0;4.6201,.9615,0;2.1552,2.0893,0;-.3337,-.3724,0;-.8034,1.0645,0;3.5568,4.7224,0;1.1369,-.6812,0;3.0996,3.2944,0;.2068,2.1833,0;3.1701,-.6803,0;5.0276,5.0395,0;4.6438,-.3705,0;5.5741,2.495,0;2.1548,2.5893,0;

Duplicates CHEMBL5186390

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186390.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186390.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186390.sdf

Formula	C₁₆H₁₁N₃
MW	245.28
InChIKey	SQKVBMCGMZWQHQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	0
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	2.94
logP	3.7781
PSA	41.57
MR	76.8307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.64788
PM7_Total_Energy_ev	-2671.05273
PM7_Electronic_Energy_ev	-17972.90641
PM7_Dipole_Debye	4.66669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	267.23
PM7_COSMO_Volue_cubic_ang	287.64
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-4.8295
PM7_Electronigativity_ev	4.8295
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	3.0397589274077936
OPENEYE_Name	1-(3-pyridyl)-9~{H}-pyrido[3,4-b]indole
SMILES	c1ccc2c(c1)c3ccnc(c3[nH]2)c4cccnc4
Canonical_SMILES	c1ccc(cn1)c1nccc2c1[nH]c1c2cccc1
InChI	1/C16H11N3/c1-2-6-14-12(5-1)13-7-9-18-15(16(13)19-14)11-4-3-8-17-10-11/h1-10,19H
InChI_3D	1S/C16H11N3/c1-2-6-14-12(5-1)13-7-9-18-15(16(13)19-14)11-4-3-8-17-10-11/h1-10,19H
AuxInfo	1/0/N:1,2,3,5,4,6,7,8,9,10,13,11,12,14,16,15,17,18,19/rA:30nCCCCCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;d7;;d4;s7s11;s5d10;d6s11;d12;s13s15;d8s10;s9d16;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;/rC:;-.3143,.9606,0;3.8927,4.3521,0;.9816,-.2059,0;3.5885,3.3994,0;.3605,1.7075,0;3.3258,-.2052,0;4.8755,4.5632,0;4.3095,.0013,0;5.2399,2.8669,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;5.5541,3.8216,0;4.6201,.9615,0;2.1552,2.0893,0;-.3337,-.3724,0;-.8034,1.0645,0;3.5568,4.7224,0;1.1369,-.6812,0;3.0996,3.2944,0;.2068,2.1833,0;3.1701,-.6803,0;5.0276,5.0395,0;4.6438,-.3705,0;5.5741,2.495,0;2.1548,2.5893,0;
Duplicates	CHEMBL5186390
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186390.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186390.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186390.sdf