CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198367 (2541288)

Formula C₂₀H₁₆N₄

MW 312.37

InChIKey SQUKQSIRTXUDIJ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 4.7527

PSA 46.5

MR 98.3957

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.62638

PM7_Total_Energy_ev -3415.73578

PM7_Electronic_Energy_ev -26915.31868

PM7_Dipole_Debye 1.41642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.332

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 320.92

PM7_COSMO_Volue_cubic_ang 367.76

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 8.332

PM7_Energy_Gap_ev 7.222

PM7_Global_Hardness_ev 3.611

PM7_Global_Softness_ev 0.27693159789531985

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -0.90275

PM7_Electrophilicity_ev 3.0861037108834117

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

SMILES c1ccc2c(c1)c3ccnc(c3n2CC)c4nc5ccccc5[nH]4

Canonical_SMILES CCn1c2ccccc2c2c1c(ncc2)c1nc2c([nH]1)cccc2

InChI 1/C20H16N4/c1-2-24-17-10-6-3-7-13(17)14-11-12-21-18(19(14)24)20-22-15-8-4-5-9-16(15)23-20/h3-12H,2H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H16N4/c1-2-24-17-10-6-3-7-13(17)14-11-12-21-18(19(14)24)20-22-15-8-4-5-9-16(15)23-20/h3-12H,2H2,1H3,(H,22,23)

AuxInfo 1/1/N:19,20,1,2,4,3,5,6,8,7,9,10,11,12,13,15,14,17,16,18,21,22,23,24/E:(4,5)(8,9)(15,16)(22,23)/F:19,20,1,4,2,3,5,8,6,7,9,10,11,12,15,13,14,17,16,18,21,23,22,24/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d9;d5;s9s11;d6;d7s11;d8s13;d12;s16;s17;;s19;s10d17;s13d18;s15s18;s14s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s23;/rC:;4.7928,5.9363,0;-.3143,.9606,0;5.7495,5.6261,0;.9816,-.2059,0;4.0514,5.2642,0;.3605,1.7075,0;5.965,4.6437,0;3.3258,-.2052,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;4.2561,4.2853,0;1.3429,1.4971,0;5.2141,3.9747,0;2.9705,1.497,0;3.9487,1.7045,0;4.2571,2.6558,0;2.1535,4.0893,0;2.1544,3.0893,0;4.6201,.9615,0;3.6646,3.4702,0;5.2145,2.9677,0;2.1552,2.0893,0;-.3337,-.3724,0;4.6878,6.4251,0;-.8034,1.0645,0;6.1199,5.9619,0;1.1369,-.6812,0;3.5759,5.4186,0;.2068,2.1833,0;6.4406,4.4895,0;3.1701,-.6803,0;4.6438,-.3705,0;1.6535,4.0889,0;2.6535,4.0897,0;2.1531,4.5893,0;1.6544,3.0889,0;2.6544,3.0897,0;5.6192,2.674,0;

Duplicates CHEMBL5198367

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198367.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198367.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198367.sdf

Formula	C₂₀H₁₆N₄
MW	312.37
InChIKey	SQUKQSIRTXUDIJ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	4.7527
PSA	46.5
MR	98.3957
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.62638
PM7_Total_Energy_ev	-3415.73578
PM7_Electronic_Energy_ev	-26915.31868
PM7_Dipole_Debye	1.41642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.332
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	320.92
PM7_COSMO_Volue_cubic_ang	367.76
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	8.332
PM7_Energy_Gap_ev	7.222
PM7_Global_Hardness_ev	3.611
PM7_Global_Softness_ev	0.27693159789531985
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-0.90275
PM7_Electrophilicity_ev	3.0861037108834117
OPENEYE_Name	1-(1~{H}-benzimidazol-2-yl)-9-ethyl-pyrido[3,4-b]indole
SMILES	c1ccc2c(c1)c3ccnc(c3n2CC)c4nc5ccccc5[nH]4
Canonical_SMILES	CCn1c2ccccc2c2c1c(ncc2)c1nc2c([nH]1)cccc2
InChI	1/C20H16N4/c1-2-24-17-10-6-3-7-13(17)14-11-12-21-18(19(14)24)20-22-15-8-4-5-9-16(15)23-20/h3-12H,2H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H16N4/c1-2-24-17-10-6-3-7-13(17)14-11-12-21-18(19(14)24)20-22-15-8-4-5-9-16(15)23-20/h3-12H,2H2,1H3,(H,22,23)
AuxInfo	1/1/N:19,20,1,2,4,3,5,6,8,7,9,10,11,12,13,15,14,17,16,18,21,22,23,24/E:(4,5)(8,9)(15,16)(22,23)/F:19,20,1,4,2,3,5,8,6,7,9,10,11,12,15,13,14,17,16,18,21,23,22,24/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d9;d5;s9s11;d6;d7s11;d8s13;d12;s16;s17;;s19;s10d17;s13d18;s15s18;s14s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s23;/rC:;4.7928,5.9363,0;-.3143,.9606,0;5.7495,5.6261,0;.9816,-.2059,0;4.0514,5.2642,0;.3605,1.7075,0;5.965,4.6437,0;3.3258,-.2052,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;4.2561,4.2853,0;1.3429,1.4971,0;5.2141,3.9747,0;2.9705,1.497,0;3.9487,1.7045,0;4.2571,2.6558,0;2.1535,4.0893,0;2.1544,3.0893,0;4.6201,.9615,0;3.6646,3.4702,0;5.2145,2.9677,0;2.1552,2.0893,0;-.3337,-.3724,0;4.6878,6.4251,0;-.8034,1.0645,0;6.1199,5.9619,0;1.1369,-.6812,0;3.5759,5.4186,0;.2068,2.1833,0;6.4406,4.4895,0;3.1701,-.6803,0;4.6438,-.3705,0;1.6535,4.0889,0;2.6535,4.0897,0;2.1531,4.5893,0;1.6544,3.0889,0;2.6544,3.0897,0;5.6192,2.674,0;
Duplicates	CHEMBL5198367
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198367.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198367.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198367.sdf