CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08010_t0 (7525)

Formula C₂₅H₁₉FN₂O₄

MW 430.44

InChIKey DDHASJXGNUWZTM-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 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.82

logP 4.6527

PSA 71.36

MR 121.295

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.12574

PM7_Total_Energy_ev -5343.33091

PM7_Electronic_Energy_ev -43512.19803

PM7_Dipole_Debye 6.28197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 419.05

PM7_COSMO_Volue_cubic_ang 484.5

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 7.915

PM7_Global_Hardness_ev 3.9575

PM7_Global_Softness_ev 0.2526847757422615

PM7_Chemical_Potential_ev -5.1735

PM7_Electronigativity_ev 5.1735

PM7_Back_Donation_Energy_ev -0.989375

PM7_Electrophilicity_ev 3.3815669298799746

OPENEYE_Name (3~{Z})-1-[(6-fluoro-4~{H}-1,3-benzodioxin-8-yl)methyl]-3-hydroxyimino-4-[(~{E})-styryl]indolin-2-one

SMILES c1ccc(cc1)C=Cc2cccc3c2C(=NO)C(=O)N3Cc4cc(cc5c4OCOC5)F

Canonical_SMILES O/N=C1/c2c(cccc2N(C1=O)Cc1cc(F)cc2c1OCOC2)/C=C/c1ccccc1

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/h1-12,30H,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/h1-12,30H,13-15H2/b10-9+,27-23-

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;s19;s12;s13w21;s14;;s15;w19;s16s20s25;d20;s17s24;s23s24;s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s23;s24;s24;s25;s25;s31;/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;4.1354,-1.9471,0;

Duplicates DB08010_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08010_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08010_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08010_t0.sdf

Formula	C₂₅H₁₉FN₂O₄
MW	430.44
InChIKey	DDHASJXGNUWZTM-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	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.82
logP	4.6527
PSA	71.36
MR	121.295
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.12574
PM7_Total_Energy_ev	-5343.33091
PM7_Electronic_Energy_ev	-43512.19803
PM7_Dipole_Debye	6.28197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	419.05
PM7_COSMO_Volue_cubic_ang	484.5
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	7.915
PM7_Global_Hardness_ev	3.9575
PM7_Global_Softness_ev	0.2526847757422615
PM7_Chemical_Potential_ev	-5.1735
PM7_Electronigativity_ev	5.1735
PM7_Back_Donation_Energy_ev	-0.989375
PM7_Electrophilicity_ev	3.3815669298799746
OPENEYE_Name	(3~{Z})-1-[(6-fluoro-4~{H}-1,3-benzodioxin-8-yl)methyl]-3-hydroxyimino-4-[(~{E})-styryl]indolin-2-one
SMILES	c1ccc(cc1)C=Cc2cccc3c2C(=NO)C(=O)N3Cc4cc(cc5c4OCOC5)F
Canonical_SMILES	O/N=C1/c2c(cccc2N(C1=O)Cc1cc(F)cc2c1OCOC2)/C=C/c1ccccc1
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/h1-12,30H,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/h1-12,30H,13-15H2/b10-9+,27-23-
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;s19;s12;s13w21;s14;;s15;w19;s16s20s25;d20;s17s24;s23s24;s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s23;s24;s24;s25;s25;s31;/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;4.1354,-1.9471,0;
Duplicates	DB08010_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08010_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08010_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08010_t0.sdf