CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198281 (2541195)

Formula C₁₉H₁₅N₃

MW 285.35

InChIKey JMLJYZDAWISAJY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 3.4783

PSA 43.94

MR 94.2784

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.95125

PM7_Total_Energy_ev -3093.3057

PM7_Electronic_Energy_ev -23099.54646

PM7_Dipole_Debye 3.63914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.354

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 304.65

PM7_COSMO_Volue_cubic_ang 335.25

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 8.354

PM7_Energy_Gap_ev 7.826

PM7_Global_Hardness_ev 3.913

PM7_Global_Softness_ev 0.2555583950932788

PM7_Chemical_Potential_ev -4.441

PM7_Electronigativity_ev 4.441

PM7_Back_Donation_Energy_ev -0.97825

PM7_Electrophilicity_ev 2.520122795808842

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

SMILES c1ccc2c(c1)c(c[nH]2)C3=NCCc4c3[nH]c5c4cccc5

Canonical_SMILES c1ccc2c(c1)c(c[nH]2)C1=NCCc2c1[nH]c1c2cccc1

InChI 1/C19H15N3/c1-3-7-16-13(6-1)15(11-21-16)18-19-14(9-10-20-18)12-5-2-4-8-17(12)22-19/h1-8,11,21-22H,9-10H2

InChI_3D 1S/C19H15N3/c1-3-7-16-13(6-1)15(11-21-16)18-19-14(9-10-20-18)12-5-2-4-8-17(12)22-19/h1-8,11,21-22H,9-10H2

AuxInfo 1/0/N:1,2,3,4,6,5,7,8,18,19,9,11,10,13,12,14,15,17,16,20,21,22/rA:37nCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;d9s10;s11;d7s10;d8s11;d13;s12s16;s13;s18;d17s19;s9s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s21;s22;/rC:6.9507,2.97,0;;6.95,3.9758,0;-.3143,.9606,0;6.083,2.4716,0;.9816,-.2059,0;6.0817,4.4832,0;.3605,1.7075,0;3.6645,3.4702,0;5.2147,2.9677,0;1.6513,.5386,0;4.2571,2.6558,0;2.6563,.5419,0;5.214,3.9747,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;3.3258,-.2052,0;4.3095,.0013,0;4.6201,.9615,0;4.256,4.2852,0;2.1552,2.0893,0;7.3835,2.7196,0;-.3337,-.3724,0;7.3836,4.2248,0;-.8034,1.0645,0;6.0836,1.9716,0;1.1369,-.6812,0;6.0814,4.9832,0;.2068,2.1833,0;3.1646,3.4699,0;3.512,-.6693,0;2.9011,-.4691,0;4.8046,-.0683,0;4.3263,-.4984,0;4.1012,4.7606,0;2.1548,2.5893,0;

Duplicates CHEMBL5198281

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198281.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198281.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198281.sdf

Formula	C₁₉H₁₅N₃
MW	285.35
InChIKey	JMLJYZDAWISAJY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	3.4783
PSA	43.94
MR	94.2784
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.95125
PM7_Total_Energy_ev	-3093.3057
PM7_Electronic_Energy_ev	-23099.54646
PM7_Dipole_Debye	3.63914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.354
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	304.65
PM7_COSMO_Volue_cubic_ang	335.25
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	8.354
PM7_Energy_Gap_ev	7.826
PM7_Global_Hardness_ev	3.913
PM7_Global_Softness_ev	0.2555583950932788
PM7_Chemical_Potential_ev	-4.441
PM7_Electronigativity_ev	4.441
PM7_Back_Donation_Energy_ev	-0.97825
PM7_Electrophilicity_ev	2.520122795808842
OPENEYE_Name	1-(1~{H}-indol-3-yl)-4,9-dihydro-3~{H}-pyrido[3,4-b]indole
SMILES	c1ccc2c(c1)c(c[nH]2)C3=NCCc4c3[nH]c5c4cccc5
Canonical_SMILES	c1ccc2c(c1)c(c[nH]2)C1=NCCc2c1[nH]c1c2cccc1
InChI	1/C19H15N3/c1-3-7-16-13(6-1)15(11-21-16)18-19-14(9-10-20-18)12-5-2-4-8-17(12)22-19/h1-8,11,21-22H,9-10H2
InChI_3D	1S/C19H15N3/c1-3-7-16-13(6-1)15(11-21-16)18-19-14(9-10-20-18)12-5-2-4-8-17(12)22-19/h1-8,11,21-22H,9-10H2
AuxInfo	1/0/N:1,2,3,4,6,5,7,8,18,19,9,11,10,13,12,14,15,17,16,20,21,22/rA:37nCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;d9s10;s11;d7s10;d8s11;d13;s12s16;s13;s18;d17s19;s9s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s21;s22;/rC:6.9507,2.97,0;;6.95,3.9758,0;-.3143,.9606,0;6.083,2.4716,0;.9816,-.2059,0;6.0817,4.4832,0;.3605,1.7075,0;3.6645,3.4702,0;5.2147,2.9677,0;1.6513,.5386,0;4.2571,2.6558,0;2.6563,.5419,0;5.214,3.9747,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;3.3258,-.2052,0;4.3095,.0013,0;4.6201,.9615,0;4.256,4.2852,0;2.1552,2.0893,0;7.3835,2.7196,0;-.3337,-.3724,0;7.3836,4.2248,0;-.8034,1.0645,0;6.0836,1.9716,0;1.1369,-.6812,0;6.0814,4.9832,0;.2068,2.1833,0;3.1646,3.4699,0;3.512,-.6693,0;2.9011,-.4691,0;4.8046,-.0683,0;4.3263,-.4984,0;4.1012,4.7606,0;2.1548,2.5893,0;
Duplicates	CHEMBL5198281
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198281.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198281.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198281.sdf