CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05772_p0 (5557)

Formula C₂₂H₂₄ClN₅O

MW 409.92

InChIKey PDNNUMNEXITLCZ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 4.0766

PSA 63.05

MR 118.677

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.34583

PM7_Total_Energy_ev -4518.40601

PM7_Electronic_Energy_ev -38783.17455

PM7_Dipole_Debye 7.38883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -1.792

PM7_COSMO_Area_square_ang 427.04

PM7_COSMO_Volue_cubic_ang 486.17

PM7_Electron_Affinity_ev 1.792

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 6.951

PM7_Global_Hardness_ev 3.4755

PM7_Global_Softness_ev 0.28772838440512155

PM7_Chemical_Potential_ev -5.2675

PM7_Electronigativity_ev 5.2675

PM7_Back_Donation_Energy_ev -0.868875

PM7_Electrophilicity_ev 3.991735901309164

OPENEYE_Name 2-(9-chloro-2,3-dimethyl-indolo[3,2-b]quinoxalin-6-yl)-~{N}-[2-(dimethylamino)ethyl]acetamide

SMILES c1cc(cc2c1n(c3c2nc4cc(c(cc4n3)C)C)CC(=O)NCCN(C)C)Cl

Canonical_SMILES CN(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)/f/h24H

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)

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:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.3322,2.5126,0;-.8596,-1.5149,0;-.8671,.498,0;6.0472,6.5199,0;4.3151,6.5125,0;4.3364,1.5126,0;5.1918,4.0163,0;5.1875,5.0163,0;2.6102,-1.5042,0;2.6115,.5047,0;4.3407,.5126,0;5.1961,3.0163,0;5.1833,6.0162,0;3.464,3.0089,0;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;6.299,6.088,0;5.7953,6.9519,0;6.4791,6.7718,0;4.5633,6.9466,0;4.067,6.0785,0;3.881,6.7607,0;4.8364,1.5147,0;3.8364,1.5105,0;4.6918,4.0141,0;5.6918,4.0184,0;5.6875,5.0184,0;4.6875,5.0141,0;5.6301,2.7681,0;

Duplicates DB05772_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05772_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05772_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05772_p0.sdf

Formula	C₂₂H₂₄ClN₅O
MW	409.92
InChIKey	PDNNUMNEXITLCZ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	4.0766
PSA	63.05
MR	118.677
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.34583
PM7_Total_Energy_ev	-4518.40601
PM7_Electronic_Energy_ev	-38783.17455
PM7_Dipole_Debye	7.38883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-1.792
PM7_COSMO_Area_square_ang	427.04
PM7_COSMO_Volue_cubic_ang	486.17
PM7_Electron_Affinity_ev	1.792
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	6.951
PM7_Global_Hardness_ev	3.4755
PM7_Global_Softness_ev	0.28772838440512155
PM7_Chemical_Potential_ev	-5.2675
PM7_Electronigativity_ev	5.2675
PM7_Back_Donation_Energy_ev	-0.868875
PM7_Electrophilicity_ev	3.991735901309164
OPENEYE_Name	2-(9-chloro-2,3-dimethyl-indolo[3,2-b]quinoxalin-6-yl)-~{N}-[2-(dimethylamino)ethyl]acetamide
SMILES	c1cc(cc2c1n(c3c2nc4cc(c(cc4n3)C)C)CC(=O)NCCN(C)C)Cl
Canonical_SMILES	CN(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)/f/h24H
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)
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:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.3322,2.5126,0;-.8596,-1.5149,0;-.8671,.498,0;6.0472,6.5199,0;4.3151,6.5125,0;4.3364,1.5126,0;5.1918,4.0163,0;5.1875,5.0163,0;2.6102,-1.5042,0;2.6115,.5047,0;4.3407,.5126,0;5.1961,3.0163,0;5.1833,6.0162,0;3.464,3.0089,0;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;6.299,6.088,0;5.7953,6.9519,0;6.4791,6.7718,0;4.5633,6.9466,0;4.067,6.0785,0;3.881,6.7607,0;4.8364,1.5147,0;3.8364,1.5105,0;4.6918,4.0141,0;5.6918,4.0184,0;5.6875,5.0184,0;4.6875,5.0141,0;5.6301,2.7681,0;
Duplicates	DB05772_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05772_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05772_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05772_p0.sdf