CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192483 (2534868)

Formula C₁₄H₁₀N₄

MW 234.26

InChIKey RWRSAIGYGLGIII-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 2.99

logP 3.1062

PSA 57.36

MR 71.1814

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.84637

PM7_Total_Energy_ev -2598.1834

PM7_Electronic_Energy_ev -16976.92866

PM7_Dipole_Debye 0.91059

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.45

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 250.93

PM7_COSMO_Volue_cubic_ang 264.44

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 8.45

PM7_Energy_Gap_ev 7.462

PM7_Global_Hardness_ev 3.731

PM7_Global_Softness_ev 0.2680246582685607

PM7_Chemical_Potential_ev -4.719

PM7_Electronigativity_ev 4.719

PM7_Back_Donation_Energy_ev -0.93275

PM7_Electrophilicity_ev 2.984315331010453

OPENEYE_Name 1-(1~{H}-imidazol-2-yl)-9~{H}-pyrido[3,4-b]indole

SMILES c1ccc2c(c1)c3ccnc(c3[nH]2)c4ncc[nH]4

Canonical_SMILES c1cnc([nH]1)c1nccc2c1[nH]c1c2cccc1

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

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(7,8)(16,17)/F:1,2,3,4,5,6,8,7,9,10,11,12,13,14,15,17,16,18/rA:28nCCCCCCCCCCCCCCNNNNHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;d3;s5s9;d4s9;d10;s12;s13;s6d13;s7d14;s8s14;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;4.3095,.0013,0;4.2555,4.2776,0;5.2064,3.968,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;4.2571,2.6558,0;4.6201,.9615,0;3.6685,3.4663,0;5.2118,2.9677,0;2.1552,2.0893,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.6438,-.3705,0;4.1007,4.753,0;5.6102,4.2628,0;5.6174,2.6753,0;2.1548,2.5893,0;

Duplicates CHEMBL5192483

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192483.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192483.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192483.sdf

Formula	C₁₄H₁₀N₄
MW	234.26
InChIKey	RWRSAIGYGLGIII-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	2.99
logP	3.1062
PSA	57.36
MR	71.1814
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.84637
PM7_Total_Energy_ev	-2598.1834
PM7_Electronic_Energy_ev	-16976.92866
PM7_Dipole_Debye	0.91059
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.45
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	250.93
PM7_COSMO_Volue_cubic_ang	264.44
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	8.45
PM7_Energy_Gap_ev	7.462
PM7_Global_Hardness_ev	3.731
PM7_Global_Softness_ev	0.2680246582685607
PM7_Chemical_Potential_ev	-4.719
PM7_Electronigativity_ev	4.719
PM7_Back_Donation_Energy_ev	-0.93275
PM7_Electrophilicity_ev	2.984315331010453
OPENEYE_Name	1-(1~{H}-imidazol-2-yl)-9~{H}-pyrido[3,4-b]indole
SMILES	c1ccc2c(c1)c3ccnc(c3[nH]2)c4ncc[nH]4
Canonical_SMILES	c1cnc([nH]1)c1nccc2c1[nH]c1c2cccc1
InChI	1/C14H10N4/c1-2-4-11-9(3-1)10-5-6-15-13(12(10)18-11)14-16-7-8-17-14/h1-8,18H,(H,16,17)/f/h16H
InChI_3D	1S/C14H10N4/c1-2-4-11-9(3-1)10-5-6-15-13(12(10)18-11)14-16-7-8-17-14/h1-8,18H,(H,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(7,8)(16,17)/F:1,2,3,4,5,6,8,7,9,10,11,12,13,14,15,17,16,18/rA:28nCCCCCCCCCCCCCCNNNNHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;d3;s5s9;d4s9;d10;s12;s13;s6d13;s7d14;s8s14;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;4.3095,.0013,0;4.2555,4.2776,0;5.2064,3.968,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;4.2571,2.6558,0;4.6201,.9615,0;3.6685,3.4663,0;5.2118,2.9677,0;2.1552,2.0893,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.6438,-.3705,0;4.1007,4.753,0;5.6102,4.2628,0;5.6174,2.6753,0;2.1548,2.5893,0;
Duplicates	CHEMBL5192483
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192483.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192483.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192483.sdf