CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08315 (7900)

Formula C₁₈H₁₇N₃O₂

MW 307.35

InChIKey KIJXWOGFYAWTNC-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.6806

PSA 72.36

MR 87.7789

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.90577

PM7_Total_Energy_ev -3587.9551

PM7_Electronic_Energy_ev -27079.85775

PM7_Dipole_Debye 6.07069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.051

PM7_LUMO_Energy_ev -0.31

PM7_COSMO_Area_square_ang 323.23

PM7_COSMO_Volue_cubic_ang 372.38

PM7_Electron_Affinity_ev 0.31

PM7_Ionization_Energy_ev 9.051

PM7_Energy_Gap_ev 8.741

PM7_Global_Hardness_ev 4.3705

PM7_Global_Softness_ev 0.22880677268047134

PM7_Chemical_Potential_ev -4.6805

PM7_Electronigativity_ev 4.6805

PM7_Back_Donation_Energy_ev -1.092625

PM7_Electrophilicity_ev 2.5062441654272964

OPENEYE_Name 2-amino-~{N},~{N}-dibenzyl-oxazole-5-carboxamide

SMILES c1ccc(cc1)CN(C(=O)c2cnc(o2)N)Cc3ccccc3

Canonical_SMILES Nc1ncc(o1)C(=O)N(Cc1ccccc1)Cc1ccccc1

InChI 1/C18H17N3O2/c19-18-20-11-16(23-18)17(22)21(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H2,19,20)/f/h19H2

InChI_3D 1S/C18H17N3O2/c19-18-20-11-16(23-18)17(22)21(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H2,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,17,18,12,13,14,16,15,20,19,21,22,23/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;;s14;s12;s13;s11d15;s15;s16s17s18;d16;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s20;s20;/rC:1.5133,4.9232,0;-5.2806,3.4764,0;.563,5.2347,0;1.7244,3.9458,0;-5.0751,2.4977,0;-4.5396,4.148,0;-.1837,4.5618,0;.9777,3.2729,0;-4.119,2.1875,0;-3.5835,3.8378,0;;.0198,3.5775,0;-3.3683,2.8559,0;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;-.7231,2.908,0;-2.4171,2.5473,0;1.0014,0,0;2.2646,1.2597,0;-1.466,2.2386,0;-2.0006,.5911,0;.5007,1.5426,0;1.8848,5.258,0;-5.7561,3.6308,0;.4596,5.7239,0;2.2003,3.7921,0;-5.447,2.1636,0;-4.6444,4.6369,0;-.6589,4.7175,0;1.0833,2.7841,0;-4.0163,1.6981,0;-3.213,4.1736,0;-.2944,-.4041,0;-1.0578,3.2795,0;-.3884,2.5366,0;-2.5715,2.0717,0;-2.2628,3.0229,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates DB08315

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08315.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08315.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08315.sdf

Formula	C₁₈H₁₇N₃O₂
MW	307.35
InChIKey	KIJXWOGFYAWTNC-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.6806
PSA	72.36
MR	87.7789
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.90577
PM7_Total_Energy_ev	-3587.9551
PM7_Electronic_Energy_ev	-27079.85775
PM7_Dipole_Debye	6.07069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.051
PM7_LUMO_Energy_ev	-0.31
PM7_COSMO_Area_square_ang	323.23
PM7_COSMO_Volue_cubic_ang	372.38
PM7_Electron_Affinity_ev	0.31
PM7_Ionization_Energy_ev	9.051
PM7_Energy_Gap_ev	8.741
PM7_Global_Hardness_ev	4.3705
PM7_Global_Softness_ev	0.22880677268047134
PM7_Chemical_Potential_ev	-4.6805
PM7_Electronigativity_ev	4.6805
PM7_Back_Donation_Energy_ev	-1.092625
PM7_Electrophilicity_ev	2.5062441654272964
OPENEYE_Name	2-amino-~{N},~{N}-dibenzyl-oxazole-5-carboxamide
SMILES	c1ccc(cc1)CN(C(=O)c2cnc(o2)N)Cc3ccccc3
Canonical_SMILES	Nc1ncc(o1)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChI	1/C18H17N3O2/c19-18-20-11-16(23-18)17(22)21(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H2,19,20)/f/h19H2
InChI_3D	1S/C18H17N3O2/c19-18-20-11-16(23-18)17(22)21(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H2,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,17,18,12,13,14,16,15,20,19,21,22,23/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;;s14;s12;s13;s11d15;s15;s16s17s18;d16;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s20;s20;/rC:1.5133,4.9232,0;-5.2806,3.4764,0;.563,5.2347,0;1.7244,3.9458,0;-5.0751,2.4977,0;-4.5396,4.148,0;-.1837,4.5618,0;.9777,3.2729,0;-4.119,2.1875,0;-3.5835,3.8378,0;;.0198,3.5775,0;-3.3683,2.8559,0;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;-.7231,2.908,0;-2.4171,2.5473,0;1.0014,0,0;2.2646,1.2597,0;-1.466,2.2386,0;-2.0006,.5911,0;.5007,1.5426,0;1.8848,5.258,0;-5.7561,3.6308,0;.4596,5.7239,0;2.2003,3.7921,0;-5.447,2.1636,0;-4.6444,4.6369,0;-.6589,4.7175,0;1.0833,2.7841,0;-4.0163,1.6981,0;-3.213,4.1736,0;-.2944,-.4041,0;-1.0578,3.2795,0;-.3884,2.5366,0;-2.5715,2.0717,0;-2.2628,3.0229,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	DB08315
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08315.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08315.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08315.sdf