CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08714 (8338)

Formula C₁₇H₂₁N₅O₂

MW 327.39

InChIKey DRCNRTRGWUYJBH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 2.8955

PSA 78.86

MR 89.672

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.1767

PM7_Total_Energy_ev -3889.7977

PM7_Electronic_Energy_ev -28356.61608

PM7_Dipole_Debye 2.23308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.429

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 372.06

PM7_COSMO_Volue_cubic_ang 402.02

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 9.429

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -5.2665

PM7_Electronigativity_ev 5.2665

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 3.331654324324324

OPENEYE_Name 5-[3-[2,6-dimethyl-4-(5-methyltetrazol-2-yl)phenoxy]propyl]-3-methyl-isoxazole

SMILES c1c(c(c(cc1n2nc(nn2)C)C)OCCCc3cc(no3)C)C

Canonical_SMILES Cc1noc(c1)CCCOc1c(C)cc(cc1C)n1nnc(n1)C

InChI 1/C17H21N5O2/c1-11-8-15(22-19-14(4)18-21-22)9-12(2)17(11)23-7-5-6-16-10-13(3)20-24-16/h8-10H,5-7H2,1-4H3

InChI_3D 1S/C17H21N5O2/c1-11-8-15(22-19-14(4)18-21-22)9-12(2)17(11)23-7-5-6-16-10-13(3)20-24-16/h8-10H,5-7H2,1-4H3

AuxInfo 1/0/N:11,12,13,14,16,15,17,1,2,3,4,5,8,10,6,9,7,19,20,18,21,22,24,23/E:(1,2)(8,9)(11,12)/rA:45nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;s1d2;s4d5;s3;d3;;s4;s5;s8;s10;s9;s15;s16;d8;s10;d10;d19;s6s20s21;s9s18;s7s17;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-5.3973,-.1404,0;-6.5587,1.1485,0;;-4.6505,.5326,0;-5.812,1.8214,0;-6.3476,.171,0;-4.8541,1.5169,0;1.0015,0,0;-.3065,.9518,0;-7.9018,-1.9004,0;-3.7003,.2211,0;-6.0232,2.7989,0;1.5883,-.8097,0;-8.1111,-2.8782,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;1.3133,.9518,0;-8.5721,-1.1583,0;-6.986,-1.4976,0;-8.0705,-.2915,0;-7.0904,-.4984,0;.5008,1.5426,0;-4.1112,2.1863,0;-5.2938,-.6295,0;-7.0345,1.3021,0;-.2944,-.4041,0;-3.856,-.254,0;-3.5445,.6963,0;-3.2251,.0654,0;-5.5345,2.9045,0;-6.5119,2.6933,0;-6.1288,3.2876,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-8.6,-2.7736,0;-7.6222,-2.9829,0;-8.2158,-3.3671,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.0057,2.3533,0;-3.3144,1.4021,0;

Duplicates DB08714

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08714.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08714.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08714.sdf

Formula	C₁₇H₂₁N₅O₂
MW	327.39
InChIKey	DRCNRTRGWUYJBH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	2.8955
PSA	78.86
MR	89.672
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.1767
PM7_Total_Energy_ev	-3889.7977
PM7_Electronic_Energy_ev	-28356.61608
PM7_Dipole_Debye	2.23308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.429
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	372.06
PM7_COSMO_Volue_cubic_ang	402.02
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	9.429
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-5.2665
PM7_Electronigativity_ev	5.2665
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	3.331654324324324
OPENEYE_Name	5-[3-[2,6-dimethyl-4-(5-methyltetrazol-2-yl)phenoxy]propyl]-3-methyl-isoxazole
SMILES	c1c(c(c(cc1n2nc(nn2)C)C)OCCCc3cc(no3)C)C
Canonical_SMILES	Cc1noc(c1)CCCOc1c(C)cc(cc1C)n1nnc(n1)C
InChI	1/C17H21N5O2/c1-11-8-15(22-19-14(4)18-21-22)9-12(2)17(11)23-7-5-6-16-10-13(3)20-24-16/h8-10H,5-7H2,1-4H3
InChI_3D	1S/C17H21N5O2/c1-11-8-15(22-19-14(4)18-21-22)9-12(2)17(11)23-7-5-6-16-10-13(3)20-24-16/h8-10H,5-7H2,1-4H3
AuxInfo	1/0/N:11,12,13,14,16,15,17,1,2,3,4,5,8,10,6,9,7,19,20,18,21,22,24,23/E:(1,2)(8,9)(11,12)/rA:45nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;s1d2;s4d5;s3;d3;;s4;s5;s8;s10;s9;s15;s16;d8;s10;d10;d19;s6s20s21;s9s18;s7s17;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-5.3973,-.1404,0;-6.5587,1.1485,0;;-4.6505,.5326,0;-5.812,1.8214,0;-6.3476,.171,0;-4.8541,1.5169,0;1.0015,0,0;-.3065,.9518,0;-7.9018,-1.9004,0;-3.7003,.2211,0;-6.0232,2.7989,0;1.5883,-.8097,0;-8.1111,-2.8782,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;1.3133,.9518,0;-8.5721,-1.1583,0;-6.986,-1.4976,0;-8.0705,-.2915,0;-7.0904,-.4984,0;.5008,1.5426,0;-4.1112,2.1863,0;-5.2938,-.6295,0;-7.0345,1.3021,0;-.2944,-.4041,0;-3.856,-.254,0;-3.5445,.6963,0;-3.2251,.0654,0;-5.5345,2.9045,0;-6.5119,2.6933,0;-6.1288,3.2876,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-8.6,-2.7736,0;-7.6222,-2.9829,0;-8.2158,-3.3671,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.0057,2.3533,0;-3.3144,1.4021,0;
Duplicates	DB08714
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08714.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08714.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08714.sdf