CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198560_p0 (2541482)

Formula C₂₆H₂₄N₃O₂

MW 410.49

InChIKey HNUQEJNSHMMBRZ-RXUBSIPKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 4.888

PSA 72.14

MR 125.938

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.71611

PM7_Total_Energy_ev -4658.68904

PM7_Electronic_Energy_ev -42008.07131

PM7_Dipole_Debye 8.15944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.735

PM7_LUMO_Energy_ev -4.927

PM7_COSMO_Area_square_ang 418.18

PM7_COSMO_Volue_cubic_ang 498.3

PM7_Electron_Affinity_ev 4.927

PM7_Ionization_Energy_ev 11.735

PM7_Energy_Gap_ev 6.808

PM7_Global_Hardness_ev 3.404

PM7_Global_Softness_ev 0.2937720329024677

PM7_Chemical_Potential_ev -8.331

PM7_Electronigativity_ev 8.331

PM7_Back_Donation_Energy_ev -0.851

PM7_Electrophilicity_ev 10.194706374853114

OPENEYE_Name (3~{S})-3-amino-1-[(5-methylbenzofuro[3,2-b]quinolin-5-ium-11-yl)amino]-4-phenyl-butan-2-one

SMILES c1ccc(cc1)CC(C(=O)CNc2c3ccccc3[n+](c4c2oc5c4cccc5)C)N

Canonical_SMILES O=C([C@H](Cc1ccccc1)N)CNc1c2ccccc2[n+](c2c1oc1c2cccc1)C

InChI 1/C26H23N3O2/c1-29-21-13-7-5-11-18(21)24(26-25(29)19-12-6-8-14-23(19)31-26)28-16-22(30)20(27)15-17-9-3-2-4-10-17/h2-14,20H,15-16,27H2,1H3/p+1/fC26H24N3O2/h28H/q+1

InChI_3D 1S/C26H23N3O2/c1-29-21-13-7-5-11-18(21)24(26-25(29)19-12-6-8-14-23(19)31-26)28-16-22(30)20(27)15-17-9-3-2-4-10-17/h2-14,20H,15-16,27H2,1H3/p+1/t20-/m0/s1

AuxInfo 1/5/N:23,1,4,5,2,3,6,7,10,11,8,9,12,13,24,25,16,14,15,26,17,22,20,19,18,21,28,29,27,30,31/E:(3,4)(9,10)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;d8;d9;d10s11;d12s14;s15;s14;d13s15;s18d19;;;s16;s22;s22s24;s17d18s23;s26;s19s25;d22;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s25;s25;s26;s28;s28;s29;/rC:4.3472,7.5142,0;;6.9528,-1.0022,0;3.4795,7.0171,0;5.2145,7.0162,0;.0042,-1.0111,0;6.9498,.007,0;.8719,.5038,0;6.0818,-1.5041,0;3.4789,6.0119,0;5.2139,6.011,0;.8754,-1.5086,0;6.0808,.5048,0;1.7424,.0018,0;5.2135,-1.0018,0;4.3462,5.5038,0;1.7418,-1.0055,0;3.4762,-1.004,0;2.6115,.5047,0;5.2154,.0036,0;3.4792,.0014,0;4.3446,2.5038,0;2.6124,-3.2542,0;4.3456,4.5038,0;3.4783,2.0042,0;4.3451,3.5038,0;2.6102,-1.5042,0;5.3451,3.5033,0;2.612,1.5047,0;5.2104,2.0033,0;4.3407,.5126,0;4.3475,8.0142,0;-.4336,.249,0;7.3861,-1.2517,0;3.0469,7.268,0;5.6472,7.2666,0;-.4277,-1.263,0;7.382,.2584,0;.8717,1.0038,0;6.0814,-2.0041,0;3.0451,5.7635,0;5.6475,5.7621,0;.8772,-2.0086,0;6.0796,1.0048,0;3.1124,-3.2536,0;2.1124,-3.2548,0;2.613,-3.7542,0;3.8456,4.5041,0;4.8456,4.5035,0;3.2285,2.4374,0;3.7281,1.5711,0;3.8451,3.5041,0;5.5949,3.0701,0;5.5953,3.9362,0;2.1791,1.7549,0;

Duplicates CHEMBL5198560_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198560_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198560_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198560_p0.sdf

Formula	C₂₆H₂₄N₃O₂
MW	410.49
InChIKey	HNUQEJNSHMMBRZ-RXUBSIPKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	4.888
PSA	72.14
MR	125.938
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.71611
PM7_Total_Energy_ev	-4658.68904
PM7_Electronic_Energy_ev	-42008.07131
PM7_Dipole_Debye	8.15944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.735
PM7_LUMO_Energy_ev	-4.927
PM7_COSMO_Area_square_ang	418.18
PM7_COSMO_Volue_cubic_ang	498.3
PM7_Electron_Affinity_ev	4.927
PM7_Ionization_Energy_ev	11.735
PM7_Energy_Gap_ev	6.808
PM7_Global_Hardness_ev	3.404
PM7_Global_Softness_ev	0.2937720329024677
PM7_Chemical_Potential_ev	-8.331
PM7_Electronigativity_ev	8.331
PM7_Back_Donation_Energy_ev	-0.851
PM7_Electrophilicity_ev	10.194706374853114
OPENEYE_Name	(3~{S})-3-amino-1-[(5-methylbenzofuro[3,2-b]quinolin-5-ium-11-yl)amino]-4-phenyl-butan-2-one
SMILES	c1ccc(cc1)CC(C(=O)CNc2c3ccccc3[n+](c4c2oc5c4cccc5)C)N
Canonical_SMILES	O=C([C@H](Cc1ccccc1)N)CNc1c2ccccc2[n+](c2c1oc1c2cccc1)C
InChI	1/C26H23N3O2/c1-29-21-13-7-5-11-18(21)24(26-25(29)19-12-6-8-14-23(19)31-26)28-16-22(30)20(27)15-17-9-3-2-4-10-17/h2-14,20H,15-16,27H2,1H3/p+1/fC26H24N3O2/h28H/q+1
InChI_3D	1S/C26H23N3O2/c1-29-21-13-7-5-11-18(21)24(26-25(29)19-12-6-8-14-23(19)31-26)28-16-22(30)20(27)15-17-9-3-2-4-10-17/h2-14,20H,15-16,27H2,1H3/p+1/t20-/m0/s1
AuxInfo	1/5/N:23,1,4,5,2,3,6,7,10,11,8,9,12,13,24,25,16,14,15,26,17,22,20,19,18,21,28,29,27,30,31/E:(3,4)(9,10)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;d8;d9;d10s11;d12s14;s15;s14;d13s15;s18d19;;;s16;s22;s22s24;s17d18s23;s26;s19s25;d22;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s25;s25;s26;s28;s28;s29;/rC:4.3472,7.5142,0;;6.9528,-1.0022,0;3.4795,7.0171,0;5.2145,7.0162,0;.0042,-1.0111,0;6.9498,.007,0;.8719,.5038,0;6.0818,-1.5041,0;3.4789,6.0119,0;5.2139,6.011,0;.8754,-1.5086,0;6.0808,.5048,0;1.7424,.0018,0;5.2135,-1.0018,0;4.3462,5.5038,0;1.7418,-1.0055,0;3.4762,-1.004,0;2.6115,.5047,0;5.2154,.0036,0;3.4792,.0014,0;4.3446,2.5038,0;2.6124,-3.2542,0;4.3456,4.5038,0;3.4783,2.0042,0;4.3451,3.5038,0;2.6102,-1.5042,0;5.3451,3.5033,0;2.612,1.5047,0;5.2104,2.0033,0;4.3407,.5126,0;4.3475,8.0142,0;-.4336,.249,0;7.3861,-1.2517,0;3.0469,7.268,0;5.6472,7.2666,0;-.4277,-1.263,0;7.382,.2584,0;.8717,1.0038,0;6.0814,-2.0041,0;3.0451,5.7635,0;5.6475,5.7621,0;.8772,-2.0086,0;6.0796,1.0048,0;3.1124,-3.2536,0;2.1124,-3.2548,0;2.613,-3.7542,0;3.8456,4.5041,0;4.8456,4.5035,0;3.2285,2.4374,0;3.7281,1.5711,0;3.8451,3.5041,0;5.5949,3.0701,0;5.5953,3.9362,0;2.1791,1.7549,0;
Duplicates	CHEMBL5198560_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198560_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198560_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198560_p0.sdf