CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191168_t0 (2533459)

Formula C₁₄H₁₀N₄

MW 234.26

InChIKey OTBNOFJVIWHGLJ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.1062

PSA 57.36

MR 71.1814

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.98861

PM7_Total_Energy_ev -2597.52362

PM7_Electronic_Energy_ev -16940.81996

PM7_Dipole_Debye 3.38739

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.338

PM7_LUMO_Energy_ev -0.777

PM7_COSMO_Area_square_ang 251.04

PM7_COSMO_Volue_cubic_ang 266.95

PM7_Electron_Affinity_ev 0.777

PM7_Ionization_Energy_ev 8.338

PM7_Energy_Gap_ev 7.561

PM7_Global_Hardness_ev 3.7805

PM7_Global_Softness_ev 0.264515275757175

PM7_Chemical_Potential_ev -4.5575

PM7_Electronigativity_ev 4.5575

PM7_Back_Donation_Energy_ev -0.945125

PM7_Electrophilicity_ev 2.747097771458802

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

SMILES c1ccc2c(c1)c3ccnc(c3[nH]2)c4cc[nH]n4

Canonical_SMILES c1[nH]nc(c1)c1nccc2c1[nH]c1c2cccc1

InChI 1/C14H10N4/c1-2-4-11-9(3-1)10-5-7-15-14(13(10)17-11)12-6-8-16-18-12/h1-8,17H,(H,16,18)/f/h16H

InChI_3D 1S/C14H10N4/c1-2-4-11-9(3-1)10-5-7-15-14(13(10)17-11)12-6-8-16-18-12/h1-8,17H,(H,16,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,17,18,16/F:m/rA:28nCCCCCCCCCCCCCCNNNNHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;d3;s5s9;d4s9;d10;s6;s12s13;s7d14;d13;s8s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;5.2088,2.9625,0;4.3095,.0013,0;5.2085,3.964,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;4.2571,2.6558,0;3.9487,1.7045,0;4.6201,.9615,0;3.666,3.4629,0;4.2566,4.2756,0;2.1552,2.0893,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;5.613,2.6682,0;4.6438,-.3705,0;5.6133,4.2575,0;4.1027,4.7513,0;2.1548,2.5893,0;

Duplicates CHEMBL5191168_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191168_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191168_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191168_t0.sdf

Formula	C₁₄H₁₀N₄
MW	234.26
InChIKey	OTBNOFJVIWHGLJ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.1062
PSA	57.36
MR	71.1814
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.98861
PM7_Total_Energy_ev	-2597.52362
PM7_Electronic_Energy_ev	-16940.81996
PM7_Dipole_Debye	3.38739
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.338
PM7_LUMO_Energy_ev	-0.777
PM7_COSMO_Area_square_ang	251.04
PM7_COSMO_Volue_cubic_ang	266.95
PM7_Electron_Affinity_ev	0.777
PM7_Ionization_Energy_ev	8.338
PM7_Energy_Gap_ev	7.561
PM7_Global_Hardness_ev	3.7805
PM7_Global_Softness_ev	0.264515275757175
PM7_Chemical_Potential_ev	-4.5575
PM7_Electronigativity_ev	4.5575
PM7_Back_Donation_Energy_ev	-0.945125
PM7_Electrophilicity_ev	2.747097771458802
OPENEYE_Name	1-(1~{H}-pyrazol-3-yl)-9~{H}-pyrido[3,4-b]indole
SMILES	c1ccc2c(c1)c3ccnc(c3[nH]2)c4cc[nH]n4
Canonical_SMILES	c1[nH]nc(c1)c1nccc2c1[nH]c1c2cccc1
InChI	1/C14H10N4/c1-2-4-11-9(3-1)10-5-7-15-14(13(10)17-11)12-6-8-16-18-12/h1-8,17H,(H,16,18)/f/h16H
InChI_3D	1S/C14H10N4/c1-2-4-11-9(3-1)10-5-7-15-14(13(10)17-11)12-6-8-16-18-12/h1-8,17H,(H,16,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,17,18,16/F:m/rA:28nCCCCCCCCCCCCCCNNNNHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;d3;s5s9;d4s9;d10;s6;s12s13;s7d14;d13;s8s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;5.2088,2.9625,0;4.3095,.0013,0;5.2085,3.964,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;4.2571,2.6558,0;3.9487,1.7045,0;4.6201,.9615,0;3.666,3.4629,0;4.2566,4.2756,0;2.1552,2.0893,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;5.613,2.6682,0;4.6438,-.3705,0;5.6133,4.2575,0;4.1027,4.7513,0;2.1548,2.5893,0;
Duplicates	CHEMBL5191168_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191168_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191168_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191168_t0.sdf