CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17046 (13298)

Formula C₁₉H₁₆N₄O₃

MW 348.36

InChIKey TUVCWJQQGGETHL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 3.0452

PSA 84.51

MR 100.291

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.96388

PM7_Total_Energy_ev -4177.95908

PM7_Electronic_Energy_ev -32082.53389

PM7_Dipole_Debye 1.56242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -1.213

PM7_COSMO_Area_square_ang 349.45

PM7_COSMO_Volue_cubic_ang 388.25

PM7_Electron_Affinity_ev 1.213

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 3.3131152510158604

OPENEYE_Name 3-(6-morpholino-8-oxa-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenol

SMILES c1cc(cc(c1)O)c2nc3c4cccnc4oc3c(n2)N5CCOCC5

Canonical_SMILES Oc1cccc(c1)c1nc(N2CCOCC2)c2c(n1)c1cccnc1o2

InChI 1/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2

InChI_3D 1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2

AuxInfo 1/0/N:1,2,4,5,3,7,16,17,18,19,6,9,12,8,10,11,15,13,14,20,21,22,23,26,25,24/E:(7,8)(9,10)/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4d6;s8;d10;d5s6;s11;d8;s9;;;s16;s17;d7s14;s10d15;d13s15;s13s16s17;s11s14;s18s19;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s26;/rC:-5.6782,-3.3677,0;-.3205,-.9605,0;-1.3124,-1.1604,0;-5.0081,-2.6255,0;-6.6606,-3.1546,0;-6.2926,-1.459,0;;-1.9803,-.4068,0;-5.3103,-1.6722,0;-2.9803,-.4033,0;-3.2868,.5554,0;-6.9727,-2.1991,0;-4.2648,.7681,0;-1.6599,.5538,0;-4.6369,-.9329,0;-5.5455,1.9321,0;-3.8921,2.4581,0;-5.8502,2.89,0;-4.1969,3.416,0;-.6715,.7607,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-4.568,1.721,0;-2.4768,1.1478,0;-5.1775,3.6368,0;-7.95,-1.987,0;-5.5251,-3.8437,0;.0106,-1.3351,0;-1.4713,-1.6345,0;-4.5194,-2.7315,0;-6.9956,-3.5257,0;-6.4437,-.9824,0;.49,.0996,0;-5.565,1.4325,0;-6.041,1.8651,0;-3.449,2.6897,0;-3.5875,2.0616,0;-6.2927,2.6571,0;-6.1572,3.2847,0;-4.1744,3.9155,0;-3.7012,3.4816,0;-8.2861,-2.3572,0;

Duplicates DB17046

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17046.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17046.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17046.sdf

Formula	C₁₉H₁₆N₄O₃
MW	348.36
InChIKey	TUVCWJQQGGETHL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	3.0452
PSA	84.51
MR	100.291
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.96388
PM7_Total_Energy_ev	-4177.95908
PM7_Electronic_Energy_ev	-32082.53389
PM7_Dipole_Debye	1.56242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-1.213
PM7_COSMO_Area_square_ang	349.45
PM7_COSMO_Volue_cubic_ang	388.25
PM7_Electron_Affinity_ev	1.213
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	3.3131152510158604
OPENEYE_Name	3-(6-morpholino-8-oxa-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenol
SMILES	c1cc(cc(c1)O)c2nc3c4cccnc4oc3c(n2)N5CCOCC5
Canonical_SMILES	Oc1cccc(c1)c1nc(N2CCOCC2)c2c(n1)c1cccnc1o2
InChI	1/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
InChI_3D	1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
AuxInfo	1/0/N:1,2,4,5,3,7,16,17,18,19,6,9,12,8,10,11,15,13,14,20,21,22,23,26,25,24/E:(7,8)(9,10)/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4d6;s8;d10;d5s6;s11;d8;s9;;;s16;s17;d7s14;s10d15;d13s15;s13s16s17;s11s14;s18s19;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s26;/rC:-5.6782,-3.3677,0;-.3205,-.9605,0;-1.3124,-1.1604,0;-5.0081,-2.6255,0;-6.6606,-3.1546,0;-6.2926,-1.459,0;;-1.9803,-.4068,0;-5.3103,-1.6722,0;-2.9803,-.4033,0;-3.2868,.5554,0;-6.9727,-2.1991,0;-4.2648,.7681,0;-1.6599,.5538,0;-4.6369,-.9329,0;-5.5455,1.9321,0;-3.8921,2.4581,0;-5.8502,2.89,0;-4.1969,3.416,0;-.6715,.7607,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-4.568,1.721,0;-2.4768,1.1478,0;-5.1775,3.6368,0;-7.95,-1.987,0;-5.5251,-3.8437,0;.0106,-1.3351,0;-1.4713,-1.6345,0;-4.5194,-2.7315,0;-6.9956,-3.5257,0;-6.4437,-.9824,0;.49,.0996,0;-5.565,1.4325,0;-6.041,1.8651,0;-3.449,2.6897,0;-3.5875,2.0616,0;-6.2927,2.6571,0;-6.1572,3.2847,0;-4.1744,3.9155,0;-3.7012,3.4816,0;-8.2861,-2.3572,0;
Duplicates	DB17046
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17046.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17046.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17046.sdf