CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08713 (8337)

Formula C₁₇H₂₁N₅O₂

MW 327.39

InChIKey RVZKQTQAFHEOKT-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 2.78

logP 2.8019

PSA 78.86

MR 90.067

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.28261

PM7_Total_Energy_ev -3889.70987

PM7_Electronic_Energy_ev -28270.50402

PM7_Dipole_Debye 2.17511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev -0.619

PM7_COSMO_Area_square_ang 371.96

PM7_COSMO_Volue_cubic_ang 401.58

PM7_Electron_Affinity_ev 0.619

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 8.624

PM7_Global_Hardness_ev 4.312

PM7_Global_Softness_ev 0.23191094619666047

PM7_Chemical_Potential_ev -4.931

PM7_Electronigativity_ev 4.931

PM7_Back_Donation_Energy_ev -1.078

PM7_Electrophilicity_ev 2.8194296150278295

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

SMILES c1c(cc(c(c1C)OCCCc2cc(no2)C)C)c3nnn(n3)C

Canonical_SMILES Cc1noc(c1)CCCOc1c(C)cc(cc1C)c1nnn(n1)C

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

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

AuxInfo 1/0/N:11,12,13,14,16,15,17,1,2,3,5,6,8,4,9,7,10,19,20,18,21,22,24,23/E:(1,2)(8,9)(11,12)/rA:45nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;s8;;s9;s15;s16;d8;s10;d10;d19;s14s20s21;s9s18;s7s17;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-4.822,-1.2681,0;-4.4606,-2.9651,0;;-5.1279,-2.2202,0;-3.8389,-1.0587,0;-3.4775,-2.7557,0;-3.1616,-1.8014,0;1.0015,0,0;-.3065,.9518,0;-6.106,-2.4285,0;-3.5331,-.1066,0;-2.8102,-3.5005,0;1.5883,-.8097,0;-8.6315,-1.8559,0;-1.2577,1.2604,0;-1.5663,.3092,0;-1.8749,-.6419,0;1.3133,.9518,0;-6.5095,-3.3435,0;-6.8477,-1.7571,0;-7.5056,-3.2397,0;-7.7171,-2.2606,0;.5008,1.5426,0;-2.1836,-1.5931,0;-5.1573,-.8972,0;-4.6156,-3.4404,0;-.2944,-.4041,0;-4.0091,.0463,0;-3.057,-.2596,0;-3.3802,.3694,0;-2.4378,-3.1669,0;-3.1827,-3.8341,0;-2.4766,-3.8729,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-8.4292,-1.3987,0;-8.8338,-2.3132,0;-9.0888,-1.6536,0;-1.7333,1.4147,0;-1.1034,1.736,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.3993,-.7963,0;-2.3505,-.4876,0;

Duplicates DB08713

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08713.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08713.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08713.sdf

Formula	C₁₇H₂₁N₅O₂
MW	327.39
InChIKey	RVZKQTQAFHEOKT-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	2.78
logP	2.8019
PSA	78.86
MR	90.067
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.28261
PM7_Total_Energy_ev	-3889.70987
PM7_Electronic_Energy_ev	-28270.50402
PM7_Dipole_Debye	2.17511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	-0.619
PM7_COSMO_Area_square_ang	371.96
PM7_COSMO_Volue_cubic_ang	401.58
PM7_Electron_Affinity_ev	0.619
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	8.624
PM7_Global_Hardness_ev	4.312
PM7_Global_Softness_ev	0.23191094619666047
PM7_Chemical_Potential_ev	-4.931
PM7_Electronigativity_ev	4.931
PM7_Back_Donation_Energy_ev	-1.078
PM7_Electrophilicity_ev	2.8194296150278295
OPENEYE_Name	5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-3-methyl-isoxazole
SMILES	c1c(cc(c(c1C)OCCCc2cc(no2)C)C)c3nnn(n3)C
Canonical_SMILES	Cc1noc(c1)CCCOc1c(C)cc(cc1C)c1nnn(n1)C
InChI	1/C17H21N5O2/c1-11-8-14(17-18-21-22(4)19-17)9-12(2)16(11)23-7-5-6-15-10-13(3)20-24-15/h8-10H,5-7H2,1-4H3
InChI_3D	1S/C17H21N5O2/c1-11-8-14(17-18-21-22(4)19-17)9-12(2)16(11)23-7-5-6-15-10-13(3)20-24-15/h8-10H,5-7H2,1-4H3
AuxInfo	1/0/N:11,12,13,14,16,15,17,1,2,3,5,6,8,4,9,7,10,19,20,18,21,22,24,23/E:(1,2)(8,9)(11,12)/rA:45nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;s8;;s9;s15;s16;d8;s10;d10;d19;s14s20s21;s9s18;s7s17;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-4.822,-1.2681,0;-4.4606,-2.9651,0;;-5.1279,-2.2202,0;-3.8389,-1.0587,0;-3.4775,-2.7557,0;-3.1616,-1.8014,0;1.0015,0,0;-.3065,.9518,0;-6.106,-2.4285,0;-3.5331,-.1066,0;-2.8102,-3.5005,0;1.5883,-.8097,0;-8.6315,-1.8559,0;-1.2577,1.2604,0;-1.5663,.3092,0;-1.8749,-.6419,0;1.3133,.9518,0;-6.5095,-3.3435,0;-6.8477,-1.7571,0;-7.5056,-3.2397,0;-7.7171,-2.2606,0;.5008,1.5426,0;-2.1836,-1.5931,0;-5.1573,-.8972,0;-4.6156,-3.4404,0;-.2944,-.4041,0;-4.0091,.0463,0;-3.057,-.2596,0;-3.3802,.3694,0;-2.4378,-3.1669,0;-3.1827,-3.8341,0;-2.4766,-3.8729,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-8.4292,-1.3987,0;-8.8338,-2.3132,0;-9.0888,-1.6536,0;-1.7333,1.4147,0;-1.1034,1.736,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.3993,-.7963,0;-2.3505,-.4876,0;
Duplicates	DB08713
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08713.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08713.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08713.sdf