CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191168_t1 (2533460)

Formula C₁₄H₁₀N₄

MW 234.26

InChIKey OTBNOFJVIWHGLJ-GPQMBLKYNA-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 2.47

logP 3.1062

PSA 57.36

MR 71.1814

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.06307

PM7_Total_Energy_ev -2597.35419

PM7_Electronic_Energy_ev -16964.8009

PM7_Dipole_Debye 4.18329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 253.03

PM7_COSMO_Volue_cubic_ang 269.83

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 7.803

PM7_Global_Hardness_ev 3.9015

PM7_Global_Softness_ev 0.2563116749967961

PM7_Chemical_Potential_ev -4.9145

PM7_Electronigativity_ev 4.9145

PM7_Back_Donation_Energy_ev -0.975375

PM7_Electrophilicity_ev 3.0952595476098934

OPENEYE_Name 1-(1~{H}-pyrazol-5-yl)-9~{H}-pyrido[3,4-b]indole

SMILES c1ccc2c(c1)c3ccnc(c3[nH]2)c4ccn[nH]4

Canonical_SMILES n1ccc([nH]1)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/h18H

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;s6;d3;s5s9;d4s9;d10;d6;s12s13;s7d14;s13;d8s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;3.6669,3.4649,0;4.3095,.0013,0;4.2552,4.2734,0;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;5.2098,2.9648,0;5.2083,3.9694,0;2.1552,2.0893,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;3.1669,3.4646,0;4.6438,-.3705,0;4.0996,4.7486,0;5.6144,2.6711,0;2.1548,2.5893,0;

Duplicates CHEMBL5191168_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191168_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191168_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191168_t1.sdf

Formula	C₁₄H₁₀N₄
MW	234.26
InChIKey	OTBNOFJVIWHGLJ-GPQMBLKYNA-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	2.47
logP	3.1062
PSA	57.36
MR	71.1814
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.06307
PM7_Total_Energy_ev	-2597.35419
PM7_Electronic_Energy_ev	-16964.8009
PM7_Dipole_Debye	4.18329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	253.03
PM7_COSMO_Volue_cubic_ang	269.83
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	7.803
PM7_Global_Hardness_ev	3.9015
PM7_Global_Softness_ev	0.2563116749967961
PM7_Chemical_Potential_ev	-4.9145
PM7_Electronigativity_ev	4.9145
PM7_Back_Donation_Energy_ev	-0.975375
PM7_Electrophilicity_ev	3.0952595476098934
OPENEYE_Name	1-(1~{H}-pyrazol-5-yl)-9~{H}-pyrido[3,4-b]indole
SMILES	c1ccc2c(c1)c3ccnc(c3[nH]2)c4ccn[nH]4
Canonical_SMILES	n1ccc([nH]1)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/h18H
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;s6;d3;s5s9;d4s9;d10;d6;s12s13;s7d14;s13;d8s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;3.6669,3.4649,0;4.3095,.0013,0;4.2552,4.2734,0;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;5.2098,2.9648,0;5.2083,3.9694,0;2.1552,2.0893,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;3.1669,3.4646,0;4.6438,-.3705,0;4.0996,4.7486,0;5.6144,2.6711,0;2.1548,2.5893,0;
Duplicates	CHEMBL5191168_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191168_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191168_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191168_t1.sdf