CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195420_p0 (2538138)

Formula C₂₁H₂₁N₄O₃

MW 377.42

InChIKey BOZUGFKUBWPYAC-BYAXFOGTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

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 1.79

logP 2.7838

PSA 101.24

MR 109.26

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.53173

PM7_Total_Energy_ev -4486.04781

PM7_Electronic_Energy_ev -36674.06301

PM7_Dipole_Debye 8.68144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.878

PM7_LUMO_Energy_ev -4.931

PM7_COSMO_Area_square_ang 390.26

PM7_COSMO_Volue_cubic_ang 439.57

PM7_Electron_Affinity_ev 4.931

PM7_Ionization_Energy_ev 11.878

PM7_Energy_Gap_ev 6.947

PM7_Global_Hardness_ev 3.4735

PM7_Global_Softness_ev 0.2878940549877645

PM7_Chemical_Potential_ev -8.4045

PM7_Electronigativity_ev 8.4045

PM7_Back_Donation_Energy_ev -0.868375

PM7_Electrophilicity_ev 10.167787570174175

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

SMILES c1ccc2c(c1)c(c3c([n+]2C)c4ccccc4o3)NCC(=O)CNC(=O)CN

Canonical_SMILES NCC(=O)NCC(=O)CNc1c2ccccc2[n+](c2c1oc1c2cccc1)C

InChI 1/C21H20N4O3/c1-25-16-8-4-2-6-14(16)19(24-12-13(26)11-23-18(27)10-22)21-20(25)15-7-3-5-9-17(15)28-21/h2-9H,10-12,22H2,1H3,(H,23,27)/p+1/fC21H21N4O3/h23-24H/q+1

InChI_3D 1S/C21H20N4O3/c1-25-16-8-4-2-6-14(16)19(24-12-13(26)11-23-18(27)10-22)21-20(25)15-7-3-5-9-17(15)28-21/h2-9H,10-12,22H2,1H3,(H,23,27)/p+1

AuxInfo 1/5/N:18,1,2,3,4,5,6,7,8,21,20,19,16,9,10,11,14,17,13,12,15,23,25,24,22,26,27,28/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;s10;s9;d8s10;s12d13;;;;s16;s16;s17;s11d12s18;s21;s13s19;s17s20;d16;d17;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;s25;/rC:;6.9528,-1.0022,0;.0042,-1.0111,0;6.9498,.007,0;.8719,.5038,0;6.0818,-1.5041,0;.8754,-1.5086,0;6.0808,.5048,0;1.7424,.0018,0;5.2135,-1.0018,0;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;3.4799,5.0042,0;2.6124,-3.2542,0;3.4783,2.0042,0;4.3451,3.5038,0;3.4804,6.0042,0;2.6102,-1.5042,0;3.4809,7.0042,0;2.612,1.5047,0;4.3456,4.5038,0;5.2104,2.0033,0;2.6136,4.5047,0;4.3407,.5126,0;-.4336,.249,0;7.3861,-1.2517,0;-.4277,-1.263,0;7.382,.2584,0;.8717,1.0038,0;6.0814,-2.0041,0;.8772,-2.0086,0;6.0796,1.0048,0;3.1124,-3.2536,0;2.1124,-3.2548,0;2.613,-3.7542,0;3.2285,2.4374,0;3.7281,1.5711,0;3.8451,3.5041,0;4.8451,3.5035,0;3.9804,6.004,0;2.9804,6.0045,0;3.9141,7.254,0;3.048,7.2545,0;2.1791,1.7549,0;4.7788,4.7536,0;

Duplicates CHEMBL5195420_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195420_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195420_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195420_p0.sdf

Formula	C₂₁H₂₁N₄O₃
MW	377.42
InChIKey	BOZUGFKUBWPYAC-BYAXFOGTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
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	1.79
logP	2.7838
PSA	101.24
MR	109.26
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.53173
PM7_Total_Energy_ev	-4486.04781
PM7_Electronic_Energy_ev	-36674.06301
PM7_Dipole_Debye	8.68144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.878
PM7_LUMO_Energy_ev	-4.931
PM7_COSMO_Area_square_ang	390.26
PM7_COSMO_Volue_cubic_ang	439.57
PM7_Electron_Affinity_ev	4.931
PM7_Ionization_Energy_ev	11.878
PM7_Energy_Gap_ev	6.947
PM7_Global_Hardness_ev	3.4735
PM7_Global_Softness_ev	0.2878940549877645
PM7_Chemical_Potential_ev	-8.4045
PM7_Electronigativity_ev	8.4045
PM7_Back_Donation_Energy_ev	-0.868375
PM7_Electrophilicity_ev	10.167787570174175
OPENEYE_Name	2-amino-~{N}-[3-[(5-methylbenzofuro[3,2-b]quinolin-5-ium-11-yl)amino]-2-oxo-propyl]acetamide
SMILES	c1ccc2c(c1)c(c3c([n+]2C)c4ccccc4o3)NCC(=O)CNC(=O)CN
Canonical_SMILES	NCC(=O)NCC(=O)CNc1c2ccccc2[n+](c2c1oc1c2cccc1)C
InChI	1/C21H20N4O3/c1-25-16-8-4-2-6-14(16)19(24-12-13(26)11-23-18(27)10-22)21-20(25)15-7-3-5-9-17(15)28-21/h2-9H,10-12,22H2,1H3,(H,23,27)/p+1/fC21H21N4O3/h23-24H/q+1
InChI_3D	1S/C21H20N4O3/c1-25-16-8-4-2-6-14(16)19(24-12-13(26)11-23-18(27)10-22)21-20(25)15-7-3-5-9-17(15)28-21/h2-9H,10-12,22H2,1H3,(H,23,27)/p+1
AuxInfo	1/5/N:18,1,2,3,4,5,6,7,8,21,20,19,16,9,10,11,14,17,13,12,15,23,25,24,22,26,27,28/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;s10;s9;d8s10;s12d13;;;;s16;s16;s17;s11d12s18;s21;s13s19;s17s20;d16;d17;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;s25;/rC:;6.9528,-1.0022,0;.0042,-1.0111,0;6.9498,.007,0;.8719,.5038,0;6.0818,-1.5041,0;.8754,-1.5086,0;6.0808,.5048,0;1.7424,.0018,0;5.2135,-1.0018,0;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;3.4799,5.0042,0;2.6124,-3.2542,0;3.4783,2.0042,0;4.3451,3.5038,0;3.4804,6.0042,0;2.6102,-1.5042,0;3.4809,7.0042,0;2.612,1.5047,0;4.3456,4.5038,0;5.2104,2.0033,0;2.6136,4.5047,0;4.3407,.5126,0;-.4336,.249,0;7.3861,-1.2517,0;-.4277,-1.263,0;7.382,.2584,0;.8717,1.0038,0;6.0814,-2.0041,0;.8772,-2.0086,0;6.0796,1.0048,0;3.1124,-3.2536,0;2.1124,-3.2548,0;2.613,-3.7542,0;3.2285,2.4374,0;3.7281,1.5711,0;3.8451,3.5041,0;4.8451,3.5035,0;3.9804,6.004,0;2.9804,6.0045,0;3.9141,7.254,0;3.048,7.2545,0;2.1791,1.7549,0;4.7788,4.7536,0;
Duplicates	CHEMBL5195420_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195420_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195420_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195420_p0.sdf