CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17062 (13319)

Formula C₂₀H₁₉N₄O₃

MW 363.4

InChIKey OTSOOHRUMBRSHZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.1392

PSA 79.01

MR 98.402

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.57841

PM7_Total_Energy_ev -4335.37275

PM7_Electronic_Energy_ev -36166.44388

PM7_Dipole_Debye 5.13646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.917

PM7_LUMO_Energy_ev -5.153

PM7_COSMO_Area_square_ang 354.63

PM7_COSMO_Volue_cubic_ang 427.52

PM7_Electron_Affinity_ev 5.153

PM7_Ionization_Energy_ev 12.917

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -9.035

PM7_Electronigativity_ev 9.035

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 10.514068134981969

OPENEYE_Name 3-(2-methoxyethyl)-2-methyl-1-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione

SMILES c1ccc2c(c1)C(=O)c3c([n+](c(n3Cc4cnccn4)C)CCOC)C2=O

Canonical_SMILES COCCn1c(C)n(c2c1C(=O)c1ccccc1C2=O)Cc1cnccn1

InChI 1/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1

InChI_3D 1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3

AuxInfo 1/0/N:16,17,2,1,4,3,5,6,19,20,7,18,13,12,9,8,11,10,15,14,21,22,24,23,26,25,27/CRV:23+1/rA:46nCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;;d10;s7;;s8s10;s9s11;s13;;s12;;s19;s5d7;s6d12;s10s13s18;s11d13s19;d14;d15;s17s20;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;5.6618,4.122,0;6.3362,3.3768,0;4.3756,2.9579,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;5.05,2.2127,0;5.0234,-.5047,0;2.6012,.5067,0;2.6037,-1.5046,0;6.0234,-.505,0;5.6655,-5.1245,0;4.7406,1.2617,0;4.7394,-2.2711,0;5.0481,-3.2222,0;4.6848,3.9089,0;6.0337,2.4185,0;4.4313,.3108,0;4.4307,-1.3199,0;2.5999,1.5067,0;2.6022,-2.5046,0;5.3568,-4.1734,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;5.8144,4.5981,0;6.8247,3.4834,0;3.8866,2.8534,0;6.0232,-1.005,0;6.0236,-.005,0;6.5234,-.5052,0;6.141,-4.9702,0;5.1899,-5.2789,0;5.8198,-5.6001,0;5.2161,1.1071,0;4.2652,1.4164,0;4.2638,-2.4254,0;5.215,-2.1167,0;5.5237,-3.0679,0;4.5725,-3.3766,0;

Duplicates DB17062

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17062.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17062.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17062.sdf

Formula	C₂₀H₁₉N₄O₃
MW	363.4
InChIKey	OTSOOHRUMBRSHZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.1392
PSA	79.01
MR	98.402
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.57841
PM7_Total_Energy_ev	-4335.37275
PM7_Electronic_Energy_ev	-36166.44388
PM7_Dipole_Debye	5.13646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.917
PM7_LUMO_Energy_ev	-5.153
PM7_COSMO_Area_square_ang	354.63
PM7_COSMO_Volue_cubic_ang	427.52
PM7_Electron_Affinity_ev	5.153
PM7_Ionization_Energy_ev	12.917
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-9.035
PM7_Electronigativity_ev	9.035
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	10.514068134981969
OPENEYE_Name	3-(2-methoxyethyl)-2-methyl-1-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione
SMILES	c1ccc2c(c1)C(=O)c3c([n+](c(n3Cc4cnccn4)C)CCOC)C2=O
Canonical_SMILES	COCCn1c(C)n(c2c1C(=O)c1ccccc1C2=O)Cc1cnccn1
InChI	1/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1
InChI_3D	1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3
AuxInfo	1/0/N:16,17,2,1,4,3,5,6,19,20,7,18,13,12,9,8,11,10,15,14,21,22,24,23,26,25,27/CRV:23+1/rA:46nCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;;d10;s7;;s8s10;s9s11;s13;;s12;;s19;s5d7;s6d12;s10s13s18;s11d13s19;d14;d15;s17s20;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;5.6618,4.122,0;6.3362,3.3768,0;4.3756,2.9579,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;5.05,2.2127,0;5.0234,-.5047,0;2.6012,.5067,0;2.6037,-1.5046,0;6.0234,-.505,0;5.6655,-5.1245,0;4.7406,1.2617,0;4.7394,-2.2711,0;5.0481,-3.2222,0;4.6848,3.9089,0;6.0337,2.4185,0;4.4313,.3108,0;4.4307,-1.3199,0;2.5999,1.5067,0;2.6022,-2.5046,0;5.3568,-4.1734,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;5.8144,4.5981,0;6.8247,3.4834,0;3.8866,2.8534,0;6.0232,-1.005,0;6.0236,-.005,0;6.5234,-.5052,0;6.141,-4.9702,0;5.1899,-5.2789,0;5.8198,-5.6001,0;5.2161,1.1071,0;4.2652,1.4164,0;4.2638,-2.4254,0;5.215,-2.1167,0;5.5237,-3.0679,0;4.5725,-3.3766,0;
Duplicates	DB17062
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17062.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17062.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17062.sdf