CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07300 (6715)

Formula C₁₉H₁₉N₅O₃

MW 365.39

InChIKey QSSGYSRUMIOURP-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 3.1659

PSA 97.31

MR 102.253

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.67683

PM7_Total_Energy_ev -4404.65983

PM7_Electronic_Energy_ev -34184.76487

PM7_Dipole_Debye 7.97694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -1.419

PM7_COSMO_Area_square_ang 375.22

PM7_COSMO_Volue_cubic_ang 418.17

PM7_Electron_Affinity_ev 1.419

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 7.198

PM7_Global_Hardness_ev 3.599

PM7_Global_Softness_ev 0.27785495971103086

PM7_Chemical_Potential_ev -5.018

PM7_Electronigativity_ev 5.018

PM7_Back_Donation_Energy_ev -0.89975

PM7_Electrophilicity_ev 3.4982389552653514

OPENEYE_Name 2-imidazol-1-yl-9-methoxy-8-(2-methoxyethoxy)benzo[f][2,7]naphthyridin-4-amine

SMILES c1c2c3cc(nc(c3cnc2cc(c1OC)OCCOC)N)n4ccnc4

Canonical_SMILES COCCOc1cc2ncc3c(c2cc1OC)cc(nc3N)n1cncc1

InChI 1/C19H19N5O3/c1-25-5-6-27-17-9-15-13(7-16(17)26-2)12-8-18(24-4-3-21-11-24)23-19(20)14(12)10-22-15/h3-4,7-11H,5-6H2,1-2H3,(H2,20,23)/f/h20H2

InChI_3D 1S/C19H19N5O3/c1-25-5-6-27-17-9-15-13(7-16(17)26-2)12-8-18(24-4-3-21-11-24)23-19(20)14(12)10-22-15/h3-4,7-11H,5-6H2,1-2H3,(H2,20,23)

AuxInfo 1/1/N:17,16,4,6,19,18,1,2,3,5,7,9,8,10,11,12,13,14,15,24,20,21,22,23,27,25,26/F:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;;d1;d2s8;s5s9;d3s8;s1;s3d12;s2;d10;;;;s18;s4d7;d5s11;d14s15;s6s7s14;s15;s12s16;s13s18;s17s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;s24;/rC:1.5058,-.8814,0;3.5212,-.8973,0;.5098,.866,0;5.3579,-3.3592,0;3.0288,1.7326,0;4.6203,-2.6838,0;6.0275,-1.882,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;1.5098,.8605,0;.4981,-.8737,0;;4.5328,-.9029,0;4.5383,.8534,0;.4868,-2.6057,0;-3.024,-3.4432,0;-1.506,-.8556,0;-2.012,-1.7181,0;6.228,-2.8634,0;2.0203,1.7335,0;5.0414,-.0275,0;5.0292,-1.771,0;5.0394,1.7188,0;-.0076,-1.7364,0;-1,.007,0;-2.518,-2.5806,0;1.754,-1.3155,0;3.2694,-1.3293,0;.2628,1.3007,0;5.3022,-3.856,0;3.2806,2.1646,0;4.1307,-2.7852,0;6.3647,-1.5128,0;.0521,-2.8529,0;.9214,-2.3586,0;.7339,-3.0404,0;-2.5928,-3.6962,0;-3.4553,-3.1901,0;-3.277,-3.8744,0;-1.9373,-.6026,0;-1.0747,-1.1086,0;-1.5807,-1.9711,0;-2.4433,-1.4651,0;5.5394,1.7181,0;4.79,2.1521,0;

Duplicates DB07300

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07300.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07300.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07300.sdf

Formula	C₁₉H₁₉N₅O₃
MW	365.39
InChIKey	QSSGYSRUMIOURP-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	3.1659
PSA	97.31
MR	102.253
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.67683
PM7_Total_Energy_ev	-4404.65983
PM7_Electronic_Energy_ev	-34184.76487
PM7_Dipole_Debye	7.97694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-1.419
PM7_COSMO_Area_square_ang	375.22
PM7_COSMO_Volue_cubic_ang	418.17
PM7_Electron_Affinity_ev	1.419
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	7.198
PM7_Global_Hardness_ev	3.599
PM7_Global_Softness_ev	0.27785495971103086
PM7_Chemical_Potential_ev	-5.018
PM7_Electronigativity_ev	5.018
PM7_Back_Donation_Energy_ev	-0.89975
PM7_Electrophilicity_ev	3.4982389552653514
OPENEYE_Name	2-imidazol-1-yl-9-methoxy-8-(2-methoxyethoxy)benzo[f][2,7]naphthyridin-4-amine
SMILES	c1c2c3cc(nc(c3cnc2cc(c1OC)OCCOC)N)n4ccnc4
Canonical_SMILES	COCCOc1cc2ncc3c(c2cc1OC)cc(nc3N)n1cncc1
InChI	1/C19H19N5O3/c1-25-5-6-27-17-9-15-13(7-16(17)26-2)12-8-18(24-4-3-21-11-24)23-19(20)14(12)10-22-15/h3-4,7-11H,5-6H2,1-2H3,(H2,20,23)/f/h20H2
InChI_3D	1S/C19H19N5O3/c1-25-5-6-27-17-9-15-13(7-16(17)26-2)12-8-18(24-4-3-21-11-24)23-19(20)14(12)10-22-15/h3-4,7-11H,5-6H2,1-2H3,(H2,20,23)
AuxInfo	1/1/N:17,16,4,6,19,18,1,2,3,5,7,9,8,10,11,12,13,14,15,24,20,21,22,23,27,25,26/F:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;;d1;d2s8;s5s9;d3s8;s1;s3d12;s2;d10;;;;s18;s4d7;d5s11;d14s15;s6s7s14;s15;s12s16;s13s18;s17s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;s24;/rC:1.5058,-.8814,0;3.5212,-.8973,0;.5098,.866,0;5.3579,-3.3592,0;3.0288,1.7326,0;4.6203,-2.6838,0;6.0275,-1.882,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;1.5098,.8605,0;.4981,-.8737,0;;4.5328,-.9029,0;4.5383,.8534,0;.4868,-2.6057,0;-3.024,-3.4432,0;-1.506,-.8556,0;-2.012,-1.7181,0;6.228,-2.8634,0;2.0203,1.7335,0;5.0414,-.0275,0;5.0292,-1.771,0;5.0394,1.7188,0;-.0076,-1.7364,0;-1,.007,0;-2.518,-2.5806,0;1.754,-1.3155,0;3.2694,-1.3293,0;.2628,1.3007,0;5.3022,-3.856,0;3.2806,2.1646,0;4.1307,-2.7852,0;6.3647,-1.5128,0;.0521,-2.8529,0;.9214,-2.3586,0;.7339,-3.0404,0;-2.5928,-3.6962,0;-3.4553,-3.1901,0;-3.277,-3.8744,0;-1.9373,-.6026,0;-1.0747,-1.1086,0;-1.5807,-1.9711,0;-2.4433,-1.4651,0;5.5394,1.7181,0;4.79,2.1521,0;
Duplicates	DB07300
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07300.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07300.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07300.sdf