CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05772_p7 (5558)

Formula C₂₂H₂₅ClN₅O

MW 410.93

InChIKey PDNNUMNEXITLCZ-YTUHXXIBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 2.6595

PSA 64.25

MR 119.934

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.11929

PM7_Total_Energy_ev -4525.8158

PM7_Electronic_Energy_ev -40965.83819

PM7_Dipole_Debye 17.05941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.07

PM7_LUMO_Energy_ev -3.974

PM7_COSMO_Area_square_ang 400.88

PM7_COSMO_Volue_cubic_ang 489.34

PM7_Electron_Affinity_ev 3.974

PM7_Ionization_Energy_ev 11.07

PM7_Energy_Gap_ev 7.096

PM7_Global_Hardness_ev 3.548

PM7_Global_Softness_ev 0.2818489289740699

PM7_Chemical_Potential_ev -7.522

PM7_Electronigativity_ev 7.522

PM7_Back_Donation_Energy_ev -0.887

PM7_Electrophilicity_ev 7.9735744081172495

OPENEYE_Name 2-[[2-(9-chloro-2,3-dimethyl-indolo[3,2-b]quinoxalin-6-yl)acetyl]amino]ethyl-dimethyl-ammonium

SMILES c1cc(cc2c1n(c3c2nc4cc(c(cc4n3)C)C)CC(=O)NCC[NH+](C)C)Cl

Canonical_SMILES C[NH+](CCNC(=O)Cn1c2ccc(cc2c2c1nc1cc(C)c(cc1n2)C)Cl)C

InChI 1/C22H24ClN5O/c1-13-9-17-18(10-14(13)2)26-22-21(25-17)16-11-15(23)5-6-19(16)28(22)12-20(29)24-7-8-27(3)4/h5-6,9-11H,7-8,12H2,1-4H3,(H,24,29)/p+1/fC22H25ClN5O/h24,27H/q+1

InChI_3D 1S/C22H24ClN5O/c1-13-9-17-18(10-14(13)2)26-22-21(25-17)16-11-15(23)5-6-19(16)28(22)12-20(29)24-7-8-27(3)4/h5-6,9-11H,7-8,12H2,1-4H3,(H,24,29)/p+1

AuxInfo 1/1/N:16,17,18,19,2,1,21,22,4,5,3,20,7,8,13,6,9,10,12,15,11,14,29,26,23,24,27,25,28/E:(3,4)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4;d5s7;s4;s5d9;s6;s1d6;s2d3;s11;;s7;s8;;;s15;;s21;s9d11;s10d14;s12s14s20;s15s21;s18s19s22;d15;s13;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;/rC:6.0808,.5048,0;6.9498,.007,0;6.0818,-1.5041,0;.8754,-1.5086,0;.8719,.5038,0;5.2135,-1.0018,0;.0042,-1.0111,0;;1.7418,-1.0055,0;1.7424,.0018,0;3.4762,-1.004,0;5.2154,.0036,0;6.9528,-1.0022,0;3.4792,.0014,0;4.329,3.2626,0;-.8596,-1.5149,0;-.8671,.498,0;2.448,6.7546,0;3.4438,7.7588,0;4.3332,2.2626,0;3.4566,4.7589,0;3.4523,5.7589,0;2.6102,-1.5042,0;2.6115,.5047,0;4.3407,.5126,0;3.4608,3.7589,0;3.448,6.7589,0;5.1929,3.7663,0;7.8194,-1.5013,0;6.0796,1.0048,0;7.382,.2584,0;6.0814,-2.0041,0;.8772,-2.0086,0;.8717,1.0038,0;-1.1115,-1.083,0;-.6077,-1.9468,0;-1.2915,-1.7669,0;-1.1162,.0645,0;-.6181,.9316,0;-1.3007,.7471,0;2.4502,6.2546,0;2.4459,7.2546,0;1.948,6.7525,0;2.9438,7.7567,0;3.9438,7.761,0;3.4416,8.2588,0;3.8332,2.2605,0;4.8332,2.2647,0;3.9566,4.761,0;2.9566,4.7567,0;2.9523,5.7567,0;3.9523,5.761,0;3.0289,3.507,0;3.948,6.761,0;

Duplicates DB05772_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05772_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05772_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05772_p7.sdf

Formula	C₂₂H₂₅ClN₅O
MW	410.93
InChIKey	PDNNUMNEXITLCZ-YTUHXXIBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	2.6595
PSA	64.25
MR	119.934
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.11929
PM7_Total_Energy_ev	-4525.8158
PM7_Electronic_Energy_ev	-40965.83819
PM7_Dipole_Debye	17.05941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.07
PM7_LUMO_Energy_ev	-3.974
PM7_COSMO_Area_square_ang	400.88
PM7_COSMO_Volue_cubic_ang	489.34
PM7_Electron_Affinity_ev	3.974
PM7_Ionization_Energy_ev	11.07
PM7_Energy_Gap_ev	7.096
PM7_Global_Hardness_ev	3.548
PM7_Global_Softness_ev	0.2818489289740699
PM7_Chemical_Potential_ev	-7.522
PM7_Electronigativity_ev	7.522
PM7_Back_Donation_Energy_ev	-0.887
PM7_Electrophilicity_ev	7.9735744081172495
OPENEYE_Name	2-[[2-(9-chloro-2,3-dimethyl-indolo[3,2-b]quinoxalin-6-yl)acetyl]amino]ethyl-dimethyl-ammonium
SMILES	c1cc(cc2c1n(c3c2nc4cc(c(cc4n3)C)C)CC(=O)NCC[NH+](C)C)Cl
Canonical_SMILES	C[NH+](CCNC(=O)Cn1c2ccc(cc2c2c1nc1cc(C)c(cc1n2)C)Cl)C
InChI	1/C22H24ClN5O/c1-13-9-17-18(10-14(13)2)26-22-21(25-17)16-11-15(23)5-6-19(16)28(22)12-20(29)24-7-8-27(3)4/h5-6,9-11H,7-8,12H2,1-4H3,(H,24,29)/p+1/fC22H25ClN5O/h24,27H/q+1
InChI_3D	1S/C22H24ClN5O/c1-13-9-17-18(10-14(13)2)26-22-21(25-17)16-11-15(23)5-6-19(16)28(22)12-20(29)24-7-8-27(3)4/h5-6,9-11H,7-8,12H2,1-4H3,(H,24,29)/p+1
AuxInfo	1/1/N:16,17,18,19,2,1,21,22,4,5,3,20,7,8,13,6,9,10,12,15,11,14,29,26,23,24,27,25,28/E:(3,4)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4;d5s7;s4;s5d9;s6;s1d6;s2d3;s11;;s7;s8;;;s15;;s21;s9d11;s10d14;s12s14s20;s15s21;s18s19s22;d15;s13;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;/rC:6.0808,.5048,0;6.9498,.007,0;6.0818,-1.5041,0;.8754,-1.5086,0;.8719,.5038,0;5.2135,-1.0018,0;.0042,-1.0111,0;;1.7418,-1.0055,0;1.7424,.0018,0;3.4762,-1.004,0;5.2154,.0036,0;6.9528,-1.0022,0;3.4792,.0014,0;4.329,3.2626,0;-.8596,-1.5149,0;-.8671,.498,0;2.448,6.7546,0;3.4438,7.7588,0;4.3332,2.2626,0;3.4566,4.7589,0;3.4523,5.7589,0;2.6102,-1.5042,0;2.6115,.5047,0;4.3407,.5126,0;3.4608,3.7589,0;3.448,6.7589,0;5.1929,3.7663,0;7.8194,-1.5013,0;6.0796,1.0048,0;7.382,.2584,0;6.0814,-2.0041,0;.8772,-2.0086,0;.8717,1.0038,0;-1.1115,-1.083,0;-.6077,-1.9468,0;-1.2915,-1.7669,0;-1.1162,.0645,0;-.6181,.9316,0;-1.3007,.7471,0;2.4502,6.2546,0;2.4459,7.2546,0;1.948,6.7525,0;2.9438,7.7567,0;3.9438,7.761,0;3.4416,8.2588,0;3.8332,2.2605,0;4.8332,2.2647,0;3.9566,4.761,0;2.9566,4.7567,0;2.9523,5.7567,0;3.9523,5.761,0;3.0289,3.507,0;3.948,6.761,0;
Duplicates	DB05772_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05772_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05772_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05772_p7.sdf