CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08015_t1 (7533)

Formula C₂₃H₁₇FN₂O₄

MW 404.4

InChIKey WUSSFSFZXULXOP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

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 5.09

logP 5.4657

PSA 73.05

MR 110.988

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.49466

PM7_Total_Energy_ev -5070.17115

PM7_Electronic_Energy_ev -40719.6001

PM7_Dipole_Debye 5.15951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 382.33

PM7_COSMO_Volue_cubic_ang 451.27

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 2.940697966357017

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

SMILES c1ccc(cc1)c2cccc3c2c(c(n3Cc4cc(cc5c4OCOC5)F)O)N=O

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

InChI 1/C23H17FN2O4/c24-17-9-15(22-16(10-17)12-29-13-30-22)11-26-19-8-4-7-18(14-5-2-1-3-6-14)20(19)21(25-28)23(26)27/h1-10,27H,11-13H2

InChI_3D 1S/C23H17FN2O4/c24-17-9-15(22-16(10-17)12-29-13-30-22)11-26-19-8-4-7-18(14-5-2-1-3-6-14)20(19)21(25-28)23(26)27/h1-10,27H,11-13H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,10,9,23,21,22,11,15,14,18,12,16,13,19,17,20,30,24,25,26,29,28,27/E:(2,3)(5,6)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7s11;d12;d9;s10;d8s13;s14d15;s9d10;s13;d19;s14;;s15;s19;s16s20s23;s20;s17s22;s21s22;d24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s26;/rC:.866,-4.2582,0;-.0012,-3.7602,0;1.7338,-3.7612,0;0,1.0058,0;-.0007,-2.755,0;1.7343,-2.756,0;;.868,1.5138,0;3.9327,5.1321,0;2.64,3.9604,0;.8671,-2.2478,0;.868,-.4978,0;1.736,-.0012,0;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;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;.8658,-4.7582,0;-.434,-4.0106,0;2.1663,-4.012,0;-.4337,1.2545,0;-.4343,-2.5061,0;2.1682,-2.5075,0;-.4327,-.2506,0;.868,2.0138,0;4.087,5.6077,0;2.1511,3.8556,0;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 DB08015_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08015_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08015_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08015_t1.sdf

Formula	C₂₃H₁₇FN₂O₄
MW	404.4
InChIKey	WUSSFSFZXULXOP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
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	5.09
logP	5.4657
PSA	73.05
MR	110.988
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.49466
PM7_Total_Energy_ev	-5070.17115
PM7_Electronic_Energy_ev	-40719.6001
PM7_Dipole_Debye	5.15951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	382.33
PM7_COSMO_Volue_cubic_ang	451.27
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	2.940697966357017
OPENEYE_Name	1-[(6-fluoro-4~{H}-1,3-benzodioxin-8-yl)methyl]-3-nitroso-4-phenyl-indol-2-ol
SMILES	c1ccc(cc1)c2cccc3c2c(c(n3Cc4cc(cc5c4OCOC5)F)O)N=O
Canonical_SMILES	O=Nc1c(O)n(c2c1c(ccc2)c1ccccc1)Cc1cc(F)cc2c1OCOC2
InChI	1/C23H17FN2O4/c24-17-9-15(22-16(10-17)12-29-13-30-22)11-26-19-8-4-7-18(14-5-2-1-3-6-14)20(19)21(25-28)23(26)27/h1-10,27H,11-13H2
InChI_3D	1S/C23H17FN2O4/c24-17-9-15(22-16(10-17)12-29-13-30-22)11-26-19-8-4-7-18(14-5-2-1-3-6-14)20(19)21(25-28)23(26)27/h1-10,27H,11-13H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,10,9,23,21,22,11,15,14,18,12,16,13,19,17,20,30,24,25,26,29,28,27/E:(2,3)(5,6)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7s11;d12;d9;s10;d8s13;s14d15;s9d10;s13;d19;s14;;s15;s19;s16s20s23;s20;s17s22;s21s22;d24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s26;/rC:.866,-4.2582,0;-.0012,-3.7602,0;1.7338,-3.7612,0;0,1.0058,0;-.0007,-2.755,0;1.7343,-2.756,0;;.868,1.5138,0;3.9327,5.1321,0;2.64,3.9604,0;.8671,-2.2478,0;.868,-.4978,0;1.736,-.0012,0;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;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;.8658,-4.7582,0;-.434,-4.0106,0;2.1663,-4.012,0;-.4337,1.2545,0;-.4343,-2.5061,0;2.1682,-2.5075,0;-.4327,-.2506,0;.868,2.0138,0;4.087,5.6077,0;2.1511,3.8556,0;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	DB08015_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08015_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08015_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08015_t1.sdf