CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197643_p7 (2540531)

Formula C₂₄H₂₁N₄O

MW 381.46

InChIKey ULAQFPJUFVYMIY-ZEQXNUMWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 4.5942

PSA 71.06

MR 118.63

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 210.5654

PM7_Total_Energy_ev -4264.11229

PM7_Electronic_Energy_ev -39724.05315

PM7_Dipole_Debye 6.55921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.573

PM7_LUMO_Energy_ev -5.12

PM7_COSMO_Area_square_ang 344.1

PM7_COSMO_Volue_cubic_ang 461.2

PM7_Electron_Affinity_ev 5.12

PM7_Ionization_Energy_ev 11.573

PM7_Energy_Gap_ev 6.453

PM7_Global_Hardness_ev 3.2265

PM7_Global_Softness_ev 0.3099333643266698

PM7_Chemical_Potential_ev -8.3465

PM7_Electronigativity_ev 8.3465

PM7_Back_Donation_Energy_ev -0.806625

PM7_Electrophilicity_ev 10.795608592902527

OPENEYE_Name ~{N}-[2-(10~{H}-indolo[3,2-b]quinolin-5-ium-11-ylamino)ethyl]benzamide

SMILES c1ccc(cc1)C(=O)NCCNc2c3ccccc3[nH+]c4c2[nH]c5c4cccc5

Canonical_SMILES O=C(c1ccccc1)NCCNc1c2ccccc2[nH+]c2c1[nH]c1c2cccc1

InChI 1/C24H20N4O/c29-24(16-8-2-1-3-9-16)26-15-14-25-21-17-10-4-6-12-19(17)27-22-18-11-5-7-13-20(18)28-23(21)22/h1-13,28H,14-15H2,(H,25,27)(H,26,29)/p+1/fC24H21N4O/h25-27H/q+1

InChI_3D 1S/C24H20N4O/c29-24(16-8-2-1-3-9-16)26-15-14-25-21-17-10-4-6-12-19(17)27-22-18-11-5-7-13-20(18)28-23(21)22/h1-13,28H,14-15H2,(H,25,27)(H,26,29)/p+1

AuxInfo 1/1/N:1,4,5,2,3,6,7,10,11,9,8,12,13,23,24,16,15,14,17,19,21,18,20,22,27,28,25,26,29/E:(2,3)(8,9)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s3;s2;s4;d5;s6;s7;d8;d9;d10s11;d12s15;s14;d13s14;s18;s15d20;s16;;s23;s17d18;s19s20;s21s23;s22s24;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s26;s27;s28;s25;/rC:-3.4575,4.7631,0;;6.9528,-1.0022,0;-2.5926,5.2651,0;-3.4609,3.763,0;.0042,-1.0111,0;6.9498,.007,0;6.0818,-1.5041,0;.8719,.5038,0;-1.7223,4.7621,0;-2.5906,3.26,0;.8754,-1.5086,0;6.0808,.5048,0;5.2135,-1.0018,0;1.7424,.0018,0;-1.7169,3.757,0;1.7418,-1.0055,0;3.4762,-1.004,0;5.2154,.0036,0;3.4792,.0014,0;2.6115,.5047,0;-.8512,3.2565,0;1.7467,2.7552,0;.8809,3.2556,0;2.6102,-1.5042,0;4.3407,.5126,0;2.6124,2.2547,0;.0151,3.7561,0;-.8517,2.2565,0;-3.8903,5.0133,0;-.4336,.249,0;7.3861,-1.2517,0;-2.5931,5.7651,0;-3.8944,3.5139,0;-.4277,-1.263,0;7.382,.2584,0;6.0814,-2.0041,0;.8717,1.0038,0;-1.2899,5.0131,0;-2.5924,2.76,0;.8772,-2.0086,0;6.0796,1.0048,0;1.9969,3.188,0;1.4964,2.3223,0;.6307,2.8227,0;1.1311,3.6885,0;4.3386,1.0126,0;3.0456,2.5045,0;.0154,4.2561,0;2.6108,-2.0042,0;

Duplicates CHEMBL5197643_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197643_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197643_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197643_p7.sdf

Formula	C₂₄H₂₁N₄O
MW	381.46
InChIKey	ULAQFPJUFVYMIY-ZEQXNUMWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	4.5942
PSA	71.06
MR	118.63
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	210.5654
PM7_Total_Energy_ev	-4264.11229
PM7_Electronic_Energy_ev	-39724.05315
PM7_Dipole_Debye	6.55921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.573
PM7_LUMO_Energy_ev	-5.12
PM7_COSMO_Area_square_ang	344.1
PM7_COSMO_Volue_cubic_ang	461.2
PM7_Electron_Affinity_ev	5.12
PM7_Ionization_Energy_ev	11.573
PM7_Energy_Gap_ev	6.453
PM7_Global_Hardness_ev	3.2265
PM7_Global_Softness_ev	0.3099333643266698
PM7_Chemical_Potential_ev	-8.3465
PM7_Electronigativity_ev	8.3465
PM7_Back_Donation_Energy_ev	-0.806625
PM7_Electrophilicity_ev	10.795608592902527
OPENEYE_Name	~{N}-[2-(10~{H}-indolo[3,2-b]quinolin-5-ium-11-ylamino)ethyl]benzamide
SMILES	c1ccc(cc1)C(=O)NCCNc2c3ccccc3[nH+]c4c2[nH]c5c4cccc5
Canonical_SMILES	O=C(c1ccccc1)NCCNc1c2ccccc2[nH+]c2c1[nH]c1c2cccc1
InChI	1/C24H20N4O/c29-24(16-8-2-1-3-9-16)26-15-14-25-21-17-10-4-6-12-19(17)27-22-18-11-5-7-13-20(18)28-23(21)22/h1-13,28H,14-15H2,(H,25,27)(H,26,29)/p+1/fC24H21N4O/h25-27H/q+1
InChI_3D	1S/C24H20N4O/c29-24(16-8-2-1-3-9-16)26-15-14-25-21-17-10-4-6-12-19(17)27-22-18-11-5-7-13-20(18)28-23(21)22/h1-13,28H,14-15H2,(H,25,27)(H,26,29)/p+1
AuxInfo	1/1/N:1,4,5,2,3,6,7,10,11,9,8,12,13,23,24,16,15,14,17,19,21,18,20,22,27,28,25,26,29/E:(2,3)(8,9)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s3;s2;s4;d5;s6;s7;d8;d9;d10s11;d12s15;s14;d13s14;s18;s15d20;s16;;s23;s17d18;s19s20;s21s23;s22s24;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s26;s27;s28;s25;/rC:-3.4575,4.7631,0;;6.9528,-1.0022,0;-2.5926,5.2651,0;-3.4609,3.763,0;.0042,-1.0111,0;6.9498,.007,0;6.0818,-1.5041,0;.8719,.5038,0;-1.7223,4.7621,0;-2.5906,3.26,0;.8754,-1.5086,0;6.0808,.5048,0;5.2135,-1.0018,0;1.7424,.0018,0;-1.7169,3.757,0;1.7418,-1.0055,0;3.4762,-1.004,0;5.2154,.0036,0;3.4792,.0014,0;2.6115,.5047,0;-.8512,3.2565,0;1.7467,2.7552,0;.8809,3.2556,0;2.6102,-1.5042,0;4.3407,.5126,0;2.6124,2.2547,0;.0151,3.7561,0;-.8517,2.2565,0;-3.8903,5.0133,0;-.4336,.249,0;7.3861,-1.2517,0;-2.5931,5.7651,0;-3.8944,3.5139,0;-.4277,-1.263,0;7.382,.2584,0;6.0814,-2.0041,0;.8717,1.0038,0;-1.2899,5.0131,0;-2.5924,2.76,0;.8772,-2.0086,0;6.0796,1.0048,0;1.9969,3.188,0;1.4964,2.3223,0;.6307,2.8227,0;1.1311,3.6885,0;4.3386,1.0126,0;3.0456,2.5045,0;.0154,4.2561,0;2.6108,-2.0042,0;
Duplicates	CHEMBL5197643_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197643_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197643_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197643_p7.sdf