CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08010_t1 (7526)

Formula C₂₅H₁₉FN₂O₄

MW 430.44

InChIKey WMFLJVNGJFEVOK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.83

logP 5.9691

PSA 73.05

MR 120.922

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.97132

PM7_Total_Energy_ev -5342.52673

PM7_Electronic_Energy_ev -43577.41454

PM7_Dipole_Debye 5.24267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.685

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 419.53

PM7_COSMO_Volue_cubic_ang 488.3

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 8.685

PM7_Energy_Gap_ev 7.723

PM7_Global_Hardness_ev 3.8615

PM7_Global_Softness_ev 0.25896672277612326

PM7_Chemical_Potential_ev -4.8235

PM7_Electronigativity_ev 4.8235

PM7_Back_Donation_Energy_ev -0.965375

PM7_Electrophilicity_ev 3.012579599896413

OPENEYE_Name 1-[(6-fluoro-4~{H}-1,3-benzodioxin-8-yl)methyl]-3-nitroso-4-[(~{E})-styryl]indol-2-ol

SMILES c1ccc(cc1)C=Cc2cccc3c2c(c(n3Cc4cc(cc5c4OCOC5)F)O)N=O

Canonical_SMILES O=Nc1c(O)n(c2c1c(ccc2)/C=C/c1ccccc1)Cc1cc(F)cc2c1OCOC2

InChI 1/C25H19FN2O4/c26-20-11-18(24-19(12-20)14-31-15-32-24)13-28-21-8-4-7-17(22(21)23(27-30)25(28)29)10-9-16-5-2-1-3-6-16/h1-12,29H,13-15H2

InChI_3D 1S/C25H19FN2O4/c26-20-11-18(24-19(12-20)14-31-15-32-24)13-28-21-8-4-7-17(22(21)23(27-30)25(28)29)10-9-16-5-2-1-3-6-16/h1-12,29H,13-15H2/b10-9+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,21,22,10,9,25,23,24,12,13,15,14,18,16,11,19,17,20,32,26,27,28,31,30,29/E:(2,3)(5,6)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d5s6;s7d11;d9;s10;d8s11;s14d15;s9d10;s11;d19;s12;s13w21;s14;;s15;s19;s16s20s25;s20;s17s24;s23s24;d26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s23;s24;s24;s25;s25;s28;/rC:-.0004,-5.0077,0;.8674,-4.5107,0;-.8676,-4.5098,0;0,1.0058,0;.8679,-3.5055,0;-.8671,-3.5046,0;;.868,1.5138,0;3.9327,5.1321,0;2.64,3.9604,0;1.736,-.0012,0;.0007,-2.9973,0;.868,-.4978,0;4.6014,4.3812,0;3.3118,3.219,0;1.736,1.0058,0;4.2922,3.4242,0;2.9504,4.917,0;2.6938,-.3125,0;3.2858,.5023,0;.0012,-1.9973,0;.8675,-1.4978,0;5.581,4.596,0;5.9457,2.8899,0;3.0028,2.268,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.2858,.5024,0;4.9626,2.6821,0;6.255,3.8468,0;3.9809,-1.4715,0;2.2789,5.658,0;-.0006,-5.5077,0;1.2999,-4.7616,0;-1.3004,-4.7602,0;-.4337,1.2545,0;1.3018,-3.257,0;-1.3007,-3.2556,0;-.4327,-.2506,0;.868,2.0138,0;4.087,5.6077,0;2.1511,3.8556,0;-.4317,-1.7471,0;1.3004,-1.748,0;5.3918,5.0588,0;6.0045,4.8617,0;6.4409,2.8206,0;5.9631,2.3902,0;3.4783,2.1135,0;2.5273,2.4225,0;4.5358,.9354,0;

Duplicates DB08010_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08010_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08010_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08010_t1.sdf

Formula	C₂₅H₁₉FN₂O₄
MW	430.44
InChIKey	WMFLJVNGJFEVOK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.83
logP	5.9691
PSA	73.05
MR	120.922
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.97132
PM7_Total_Energy_ev	-5342.52673
PM7_Electronic_Energy_ev	-43577.41454
PM7_Dipole_Debye	5.24267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.685
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	419.53
PM7_COSMO_Volue_cubic_ang	488.3
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	8.685
PM7_Energy_Gap_ev	7.723
PM7_Global_Hardness_ev	3.8615
PM7_Global_Softness_ev	0.25896672277612326
PM7_Chemical_Potential_ev	-4.8235
PM7_Electronigativity_ev	4.8235
PM7_Back_Donation_Energy_ev	-0.965375
PM7_Electrophilicity_ev	3.012579599896413
OPENEYE_Name	1-[(6-fluoro-4~{H}-1,3-benzodioxin-8-yl)methyl]-3-nitroso-4-[(~{E})-styryl]indol-2-ol
SMILES	c1ccc(cc1)C=Cc2cccc3c2c(c(n3Cc4cc(cc5c4OCOC5)F)O)N=O
Canonical_SMILES	O=Nc1c(O)n(c2c1c(ccc2)/C=C/c1ccccc1)Cc1cc(F)cc2c1OCOC2
InChI	1/C25H19FN2O4/c26-20-11-18(24-19(12-20)14-31-15-32-24)13-28-21-8-4-7-17(22(21)23(27-30)25(28)29)10-9-16-5-2-1-3-6-16/h1-12,29H,13-15H2
InChI_3D	1S/C25H19FN2O4/c26-20-11-18(24-19(12-20)14-31-15-32-24)13-28-21-8-4-7-17(22(21)23(27-30)25(28)29)10-9-16-5-2-1-3-6-16/h1-12,29H,13-15H2/b10-9+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,21,22,10,9,25,23,24,12,13,15,14,18,16,11,19,17,20,32,26,27,28,31,30,29/E:(2,3)(5,6)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d5s6;s7d11;d9;s10;d8s11;s14d15;s9d10;s11;d19;s12;s13w21;s14;;s15;s19;s16s20s25;s20;s17s24;s23s24;d26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s23;s24;s24;s25;s25;s28;/rC:-.0004,-5.0077,0;.8674,-4.5107,0;-.8676,-4.5098,0;0,1.0058,0;.8679,-3.5055,0;-.8671,-3.5046,0;;.868,1.5138,0;3.9327,5.1321,0;2.64,3.9604,0;1.736,-.0012,0;.0007,-2.9973,0;.868,-.4978,0;4.6014,4.3812,0;3.3118,3.219,0;1.736,1.0058,0;4.2922,3.4242,0;2.9504,4.917,0;2.6938,-.3125,0;3.2858,.5023,0;.0012,-1.9973,0;.8675,-1.4978,0;5.581,4.596,0;5.9457,2.8899,0;3.0028,2.268,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.2858,.5024,0;4.9626,2.6821,0;6.255,3.8468,0;3.9809,-1.4715,0;2.2789,5.658,0;-.0006,-5.5077,0;1.2999,-4.7616,0;-1.3004,-4.7602,0;-.4337,1.2545,0;1.3018,-3.257,0;-1.3007,-3.2556,0;-.4327,-.2506,0;.868,2.0138,0;4.087,5.6077,0;2.1511,3.8556,0;-.4317,-1.7471,0;1.3004,-1.748,0;5.3918,5.0588,0;6.0045,4.8617,0;6.4409,2.8206,0;5.9631,2.3902,0;3.4783,2.1135,0;2.5273,2.4225,0;4.5358,.9354,0;
Duplicates	DB08010_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08010_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08010_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08010_t1.sdf