CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194065_m2 (2536637)

Formula C₂₀H₂₂N₃

MW 304.41

InChIKey UOECFGNRRJDLLP-GUAYCDCQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.42

logP 4.5838

PSA 31.7

MR 100.628

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.22719

PM7_Total_Energy_ev -3305.2321

PM7_Electronic_Energy_ev -27006.33969

PM7_Dipole_Debye 1.5552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.44

PM7_LUMO_Energy_ev -4.92

PM7_COSMO_Area_square_ang 336.6

PM7_COSMO_Volue_cubic_ang 379.31

PM7_Electron_Affinity_ev 4.92

PM7_Ionization_Energy_ev 11.44

PM7_Energy_Gap_ev 6.52

PM7_Global_Hardness_ev 3.26

PM7_Global_Softness_ev 0.3067484662576687

PM7_Chemical_Potential_ev -8.18

PM7_Electronigativity_ev 8.18

PM7_Back_Donation_Energy_ev -0.815

PM7_Electrophilicity_ev 10.262638036809816

OPENEYE_Name ~{N}-butyl-5-methyl-10~{H}-indolo[3,2-b]quinolin-5-ium-11-amine

SMILES c1ccc2c(c1)c3c([nH]2)c(c4ccccc4[n+]3C)NCCCC

Canonical_SMILES CCCCNc1c2ccccc2[n+](c2c1[nH]c1c2cccc1)C

InChI 1/C20H21N3/c1-3-4-13-21-18-15-10-6-8-12-17(15)23(2)20-14-9-5-7-11-16(14)22-19(18)20/h5-12H,3-4,13H2,1-2H3,(H,21,22)/p+1/fC20H22N3/h21-22H/q+1

InChI_3D 1S/C20H21N3/c1-3-4-13-21-18-15-10-6-8-12-17(15)23(2)20-14-9-5-7-11-16(14)22-19(18)20/h5-12H,3-4,13H2,1-2H3,(H,21,22)/p+1

AuxInfo 1/6/N:16,17,18,19,1,2,3,4,5,6,7,8,20,9,10,11,13,15,12,14,23,21,22/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCNN+NHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;;d8s10;s9s12;s10d12;;;s16;s18;s19;s11s12;s13d14s17;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:6.9528,-1.0022,0;;6.9498,.007,0;.0042,-1.0111,0;6.0818,-1.5041,0;.8719,.5038,0;6.0808,.5048,0;.8754,-1.5086,0;5.2135,-1.0018,0;1.7424,.0018,0;5.2154,.0036,0;3.4792,.0014,0;1.7418,-1.0055,0;3.4762,-1.004,0;2.6115,.5047,0;-.8506,4.2565,0;2.6124,-3.2542,0;.0151,3.7561,0;.8809,3.2556,0;1.7467,2.7552,0;4.3407,.5126,0;2.6102,-1.5042,0;2.6124,2.2547,0;7.3861,-1.2517,0;-.4336,.249,0;7.382,.2584,0;-.4277,-1.263,0;6.0814,-2.0041,0;.8717,1.0038,0;6.0796,1.0048,0;.8772,-2.0086,0;-1.1009,3.8236,0;-.6004,4.6894,0;-1.2835,4.5067,0;3.1124,-3.2536,0;2.1124,-3.2548,0;2.613,-3.7542,0;.2653,4.1889,0;-.2351,3.3232,0;1.1311,3.6885,0;.6307,2.8227,0;1.9969,3.188,0;1.4964,2.3223,0;4.3386,1.0126,0;3.0456,2.5045,0;

Duplicates CHEMBL5194065_m2;CHEMBL5222281

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194065_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194065_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194065_m2.sdf

Formula	C₂₀H₂₂N₃
MW	304.41
InChIKey	UOECFGNRRJDLLP-GUAYCDCQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.42
logP	4.5838
PSA	31.7
MR	100.628
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.22719
PM7_Total_Energy_ev	-3305.2321
PM7_Electronic_Energy_ev	-27006.33969
PM7_Dipole_Debye	1.5552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.44
PM7_LUMO_Energy_ev	-4.92
PM7_COSMO_Area_square_ang	336.6
PM7_COSMO_Volue_cubic_ang	379.31
PM7_Electron_Affinity_ev	4.92
PM7_Ionization_Energy_ev	11.44
PM7_Energy_Gap_ev	6.52
PM7_Global_Hardness_ev	3.26
PM7_Global_Softness_ev	0.3067484662576687
PM7_Chemical_Potential_ev	-8.18
PM7_Electronigativity_ev	8.18
PM7_Back_Donation_Energy_ev	-0.815
PM7_Electrophilicity_ev	10.262638036809816
OPENEYE_Name	~{N}-butyl-5-methyl-10~{H}-indolo[3,2-b]quinolin-5-ium-11-amine
SMILES	c1ccc2c(c1)c3c([nH]2)c(c4ccccc4[n+]3C)NCCCC
Canonical_SMILES	CCCCNc1c2ccccc2[n+](c2c1[nH]c1c2cccc1)C
InChI	1/C20H21N3/c1-3-4-13-21-18-15-10-6-8-12-17(15)23(2)20-14-9-5-7-11-16(14)22-19(18)20/h5-12H,3-4,13H2,1-2H3,(H,21,22)/p+1/fC20H22N3/h21-22H/q+1
InChI_3D	1S/C20H21N3/c1-3-4-13-21-18-15-10-6-8-12-17(15)23(2)20-14-9-5-7-11-16(14)22-19(18)20/h5-12H,3-4,13H2,1-2H3,(H,21,22)/p+1
AuxInfo	1/6/N:16,17,18,19,1,2,3,4,5,6,7,8,20,9,10,11,13,15,12,14,23,21,22/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCNN+NHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;;d8s10;s9s12;s10d12;;;s16;s18;s19;s11s12;s13d14s17;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:6.9528,-1.0022,0;;6.9498,.007,0;.0042,-1.0111,0;6.0818,-1.5041,0;.8719,.5038,0;6.0808,.5048,0;.8754,-1.5086,0;5.2135,-1.0018,0;1.7424,.0018,0;5.2154,.0036,0;3.4792,.0014,0;1.7418,-1.0055,0;3.4762,-1.004,0;2.6115,.5047,0;-.8506,4.2565,0;2.6124,-3.2542,0;.0151,3.7561,0;.8809,3.2556,0;1.7467,2.7552,0;4.3407,.5126,0;2.6102,-1.5042,0;2.6124,2.2547,0;7.3861,-1.2517,0;-.4336,.249,0;7.382,.2584,0;-.4277,-1.263,0;6.0814,-2.0041,0;.8717,1.0038,0;6.0796,1.0048,0;.8772,-2.0086,0;-1.1009,3.8236,0;-.6004,4.6894,0;-1.2835,4.5067,0;3.1124,-3.2536,0;2.1124,-3.2548,0;2.613,-3.7542,0;.2653,4.1889,0;-.2351,3.3232,0;1.1311,3.6885,0;.6307,2.8227,0;1.9969,3.188,0;1.4964,2.3223,0;4.3386,1.0126,0;3.0456,2.5045,0;
Duplicates	CHEMBL5194065_m2;CHEMBL5222281
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194065_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194065_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194065_m2.sdf