CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188921_p0 (2530930)

Formula C₂₈H₂₇N₄O₃

MW 467.55

InChIKey BOGSTPPFGJXADK-ZJQYRUNQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 4.3951

PSA 101.24

MR 138.554

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.62361

PM7_Total_Energy_ev -5426.32099

PM7_Electronic_Energy_ev -55460.16296

PM7_Dipole_Debye 2.9118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.682

PM7_LUMO_Energy_ev -4.888

PM7_COSMO_Area_square_ang 408.4

PM7_COSMO_Volue_cubic_ang 565.59

PM7_Electron_Affinity_ev 4.888

PM7_Ionization_Energy_ev 11.682

PM7_Energy_Gap_ev 6.794

PM7_Global_Hardness_ev 3.397

PM7_Global_Softness_ev 0.2943773918163085

PM7_Chemical_Potential_ev -8.285

PM7_Electronigativity_ev 8.285

PM7_Back_Donation_Energy_ev -0.84925

PM7_Electrophilicity_ev 10.103212393288196

OPENEYE_Name (2~{S})-2-amino-~{N}-[3-[(5-methylbenzofuro[3,2-b]quinolin-5-ium-11-yl)amino]-2-oxo-propyl]-3-phenyl-propanamide

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

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

InChI 1/C28H26N4O3/c1-32-23-13-7-5-11-20(23)25(27-26(32)21-12-6-8-14-24(21)35-27)30-16-19(33)17-31-28(34)22(29)15-18-9-3-2-4-10-18/h2-14,22H,15-17,29H2,1H3,(H,31,34)/p+1/fC28H27N4O3/h30-31H/q+1

InChI_3D 1S/C28H26N4O3/c1-32-23-13-7-5-11-20(23)25(27-26(32)21-12-6-8-14-24(21)35-27)30-16-19(33)17-31-28(34)22(29)15-18-9-3-2-4-10-18/h2-14,22H,15-17,29H2,1H3,(H,31,34)/p+1/t22-/m0/s1

AuxInfo 1/5/N:24,1,4,5,2,3,6,7,10,11,8,9,12,13,25,26,27,16,22,14,15,28,17,20,19,18,21,23,30,31,32,29,33,34,35/E:(3,4)(9,10)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;d8;d9;d10s11;d12s14;s15;s14;d13s15;s18d19;;;;s16;s22;s22;s23s25;s17d18s24;s28;s19s26;s23s27;d22;d23;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s31;s32;/rC:9.5498,2.4959,0;;6.9528,-1.0022,0;8.6849,1.9938,0;9.5532,3.4959,0;.0042,-1.0111,0;6.9498,.007,0;.8719,.5038,0;6.0818,-1.5041,0;7.8146,2.4969,0;8.6829,3.999,0;.8754,-1.5086,0;6.0808,.5048,0;1.7424,.0018,0;5.2135,-1.0018,0;7.8092,3.502,0;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;5.2119,5.0033,0;2.6124,-3.2542,0;6.9435,4.0024,0;3.4783,2.0042,0;4.3451,3.5038,0;6.0777,4.5029,0;2.6102,-1.5042,0;6.5781,5.3687,0;2.612,1.5047,0;4.3456,4.5038,0;5.2104,2.0033,0;5.2125,6.0033,0;4.3407,.5126,0;9.9826,2.2456,0;-.4336,.249,0;7.3861,-1.2517,0;8.6854,1.4938,0;9.9867,3.745,0;-.4277,-1.263,0;7.382,.2584,0;.8717,1.0038,0;6.0814,-2.0041,0;7.3822,2.2458,0;8.6846,4.4989,0;.8772,-2.0086,0;6.0796,1.0048,0;3.1124,-3.2536,0;2.1124,-3.2548,0;2.613,-3.7542,0;6.6932,3.5696,0;7.1937,4.4353,0;3.2285,2.4374,0;3.7281,1.5711,0;3.8451,3.5041,0;4.8451,3.5035,0;5.8275,4.07,0;6.3284,5.8018,0;7.0781,5.3684,0;2.1791,1.7549,0;3.9128,4.754,0;

Duplicates CHEMBL5188921_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188921_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188921_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188921_p0.sdf

Formula	C₂₈H₂₇N₄O₃
MW	467.55
InChIKey	BOGSTPPFGJXADK-ZJQYRUNQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	4.3951
PSA	101.24
MR	138.554
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.62361
PM7_Total_Energy_ev	-5426.32099
PM7_Electronic_Energy_ev	-55460.16296
PM7_Dipole_Debye	2.9118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.682
PM7_LUMO_Energy_ev	-4.888
PM7_COSMO_Area_square_ang	408.4
PM7_COSMO_Volue_cubic_ang	565.59
PM7_Electron_Affinity_ev	4.888
PM7_Ionization_Energy_ev	11.682
PM7_Energy_Gap_ev	6.794
PM7_Global_Hardness_ev	3.397
PM7_Global_Softness_ev	0.2943773918163085
PM7_Chemical_Potential_ev	-8.285
PM7_Electronigativity_ev	8.285
PM7_Back_Donation_Energy_ev	-0.84925
PM7_Electrophilicity_ev	10.103212393288196
OPENEYE_Name	(2~{S})-2-amino-~{N}-[3-[(5-methylbenzofuro[3,2-b]quinolin-5-ium-11-yl)amino]-2-oxo-propyl]-3-phenyl-propanamide
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)CNc2c3ccccc3[n+](c4c2oc5c4cccc5)C)N
Canonical_SMILES	O=C(CNc1c2ccccc2[n+](c2c1oc1c2cccc1)C)CNC(=O)[C@H](Cc1ccccc1)N
InChI	1/C28H26N4O3/c1-32-23-13-7-5-11-20(23)25(27-26(32)21-12-6-8-14-24(21)35-27)30-16-19(33)17-31-28(34)22(29)15-18-9-3-2-4-10-18/h2-14,22H,15-17,29H2,1H3,(H,31,34)/p+1/fC28H27N4O3/h30-31H/q+1
InChI_3D	1S/C28H26N4O3/c1-32-23-13-7-5-11-20(23)25(27-26(32)21-12-6-8-14-24(21)35-27)30-16-19(33)17-31-28(34)22(29)15-18-9-3-2-4-10-18/h2-14,22H,15-17,29H2,1H3,(H,31,34)/p+1/t22-/m0/s1
AuxInfo	1/5/N:24,1,4,5,2,3,6,7,10,11,8,9,12,13,25,26,27,16,22,14,15,28,17,20,19,18,21,23,30,31,32,29,33,34,35/E:(3,4)(9,10)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;d8;d9;d10s11;d12s14;s15;s14;d13s15;s18d19;;;;s16;s22;s22;s23s25;s17d18s24;s28;s19s26;s23s27;d22;d23;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s31;s32;/rC:9.5498,2.4959,0;;6.9528,-1.0022,0;8.6849,1.9938,0;9.5532,3.4959,0;.0042,-1.0111,0;6.9498,.007,0;.8719,.5038,0;6.0818,-1.5041,0;7.8146,2.4969,0;8.6829,3.999,0;.8754,-1.5086,0;6.0808,.5048,0;1.7424,.0018,0;5.2135,-1.0018,0;7.8092,3.502,0;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;5.2119,5.0033,0;2.6124,-3.2542,0;6.9435,4.0024,0;3.4783,2.0042,0;4.3451,3.5038,0;6.0777,4.5029,0;2.6102,-1.5042,0;6.5781,5.3687,0;2.612,1.5047,0;4.3456,4.5038,0;5.2104,2.0033,0;5.2125,6.0033,0;4.3407,.5126,0;9.9826,2.2456,0;-.4336,.249,0;7.3861,-1.2517,0;8.6854,1.4938,0;9.9867,3.745,0;-.4277,-1.263,0;7.382,.2584,0;.8717,1.0038,0;6.0814,-2.0041,0;7.3822,2.2458,0;8.6846,4.4989,0;.8772,-2.0086,0;6.0796,1.0048,0;3.1124,-3.2536,0;2.1124,-3.2548,0;2.613,-3.7542,0;6.6932,3.5696,0;7.1937,4.4353,0;3.2285,2.4374,0;3.7281,1.5711,0;3.8451,3.5041,0;4.8451,3.5035,0;5.8275,4.07,0;6.3284,5.8018,0;7.0781,5.3684,0;2.1791,1.7549,0;3.9128,4.754,0;
Duplicates	CHEMBL5188921_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188921_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188921_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188921_p0.sdf