CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12394 (10155)

Formula C₂₁H₁₆F₃N₃O₃

MW 415.38

InChIKey YNUAEEJQYHYLMS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.0149

PSA 64.55

MR 104.829

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.73686

PM7_Total_Energy_ev -5636.1753

PM7_Electronic_Energy_ev -40796.32716

PM7_Dipole_Debye 6.38029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -0.852

PM7_COSMO_Area_square_ang 397.1

PM7_COSMO_Volue_cubic_ang 448.67

PM7_Electron_Affinity_ev 0.852

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 8.373

PM7_Global_Hardness_ev 4.1865

PM7_Global_Softness_ev 0.23886301206258212

PM7_Chemical_Potential_ev -5.0385

PM7_Electronigativity_ev 5.0385

PM7_Back_Donation_Energy_ev -1.046625

PM7_Electrophilicity_ev 3.031945807954138

OPENEYE_Name 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

SMILES c1cc2c(cc1c3ccc(cc3)OC(F)(F)F)C(=O)N(CCO2)Cc4ncccn4

Canonical_SMILES O=C1N(CCOc2c1cc(cc2)c1ccc(cc1)OC(F)(F)F)Cc1ncccn1

InChI 1/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2

InChI_3D 1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2

AuxInfo 1/0/N:7,2,3,1,5,6,4,9,10,18,19,8,20,11,12,15,13,14,16,17,21,28,29,30,22,23,24,25,26,27/E:(2,3)(5,6)(8,9)(22,23,24)(25,26)/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s7;s2d3;s1d8s11;s8;s4d13;s5d6;;s13;;s18;s16;;s9d16;d10s16;s17s18s20;d17;s14s19;s15s21;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;/rC:3.9567,-.5076,0;4.8286,1.9945,0;5.6902,.4886,0;3.0837,-1.0052,0;5.7011,2.4937,0;6.5627,.9878,0;-2.0689,4.0388,0;3.0895,1.006,0;-1.0757,4.1926,0;-2.428,3.1055,0;4.8276,.9945,0;3.9596,.4979,0;2.222,.5029,0;2.2192,-.5026,0;6.5726,1.9929,0;-.8103,2.4782,0;1.429,1.1418,0;;.436,-.9143,0;-.1859,1.6971,0;8.0954,3.8619,0;-.4414,3.413,0;-1.8036,2.3244,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;8.0915,2.862,0;7.0954,3.8659,0;9.0954,3.858,0;8.0993,4.8619,0;4.3887,-.7594,0;4.3962,2.2456,0;5.6875,-.0114,0;3.0816,-1.5052,0;5.7016,2.9937,0;6.994,.7348,0;-2.3828,4.4281,0;3.0903,1.506,0;-.8962,4.6593,0;-2.9221,3.029,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;.2046,2.0092,0;-.5765,1.3849,0;

Duplicates DB12394

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12394.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12394.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12394.sdf

Formula	C₂₁H₁₆F₃N₃O₃
MW	415.38
InChIKey	YNUAEEJQYHYLMS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.0149
PSA	64.55
MR	104.829
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.73686
PM7_Total_Energy_ev	-5636.1753
PM7_Electronic_Energy_ev	-40796.32716
PM7_Dipole_Debye	6.38029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-0.852
PM7_COSMO_Area_square_ang	397.1
PM7_COSMO_Volue_cubic_ang	448.67
PM7_Electron_Affinity_ev	0.852
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	8.373
PM7_Global_Hardness_ev	4.1865
PM7_Global_Softness_ev	0.23886301206258212
PM7_Chemical_Potential_ev	-5.0385
PM7_Electronigativity_ev	5.0385
PM7_Back_Donation_Energy_ev	-1.046625
PM7_Electrophilicity_ev	3.031945807954138
OPENEYE_Name	4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILES	c1cc2c(cc1c3ccc(cc3)OC(F)(F)F)C(=O)N(CCO2)Cc4ncccn4
Canonical_SMILES	O=C1N(CCOc2c1cc(cc2)c1ccc(cc1)OC(F)(F)F)Cc1ncccn1
InChI	1/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2
InChI_3D	1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2
AuxInfo	1/0/N:7,2,3,1,5,6,4,9,10,18,19,8,20,11,12,15,13,14,16,17,21,28,29,30,22,23,24,25,26,27/E:(2,3)(5,6)(8,9)(22,23,24)(25,26)/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s7;s2d3;s1d8s11;s8;s4d13;s5d6;;s13;;s18;s16;;s9d16;d10s16;s17s18s20;d17;s14s19;s15s21;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;/rC:3.9567,-.5076,0;4.8286,1.9945,0;5.6902,.4886,0;3.0837,-1.0052,0;5.7011,2.4937,0;6.5627,.9878,0;-2.0689,4.0388,0;3.0895,1.006,0;-1.0757,4.1926,0;-2.428,3.1055,0;4.8276,.9945,0;3.9596,.4979,0;2.222,.5029,0;2.2192,-.5026,0;6.5726,1.9929,0;-.8103,2.4782,0;1.429,1.1418,0;;.436,-.9143,0;-.1859,1.6971,0;8.0954,3.8619,0;-.4414,3.413,0;-1.8036,2.3244,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;8.0915,2.862,0;7.0954,3.8659,0;9.0954,3.858,0;8.0993,4.8619,0;4.3887,-.7594,0;4.3962,2.2456,0;5.6875,-.0114,0;3.0816,-1.5052,0;5.7016,2.9937,0;6.994,.7348,0;-2.3828,4.4281,0;3.0903,1.506,0;-.8962,4.6593,0;-2.9221,3.029,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;.2046,2.0092,0;-.5765,1.3849,0;
Duplicates	DB12394
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12394.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12394.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12394.sdf