CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16030_t0 (12742)

Formula C₂₃H₁₇F₂N₃O₆

MW 469.4

InChIKey SCKXBVLYWLLALY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 5.0027

PSA 136.7

MR 123.623

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.36362

PM7_Total_Energy_ev -6308.25965

PM7_Electronic_Energy_ev -50395.17087

PM7_Dipole_Debye 5.78775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.844

PM7_LUMO_Energy_ev -1.779

PM7_COSMO_Area_square_ang 420.46

PM7_COSMO_Volue_cubic_ang 519.28

PM7_Electron_Affinity_ev 1.779

PM7_Ionization_Energy_ev 9.844

PM7_Energy_Gap_ev 8.065

PM7_Global_Hardness_ev 4.0325

PM7_Global_Softness_ev 0.24798512089274644

PM7_Chemical_Potential_ev -5.8115

PM7_Electronigativity_ev 5.8115

PM7_Back_Donation_Energy_ev -1.008125

PM7_Electrophilicity_ev 4.18766673899566

OPENEYE_Name (3~{E},5~{E})-3,5-bis[(4-fluoro-3-nitro-phenyl)methylene]-1-prop-2-enoyl-azepan-4-one

SMILES c1cc(c(cc1C=C2C(=O)C(=Cc3ccc(c(c3)[N+](=O)[O-])F)CN(CC2)C(=O)C=C)[N+](=O)[O-])F

Canonical_SMILES C=CC(=O)N1CC/C(=Cc2ccc(c(c2)[N](=O)O)F)/C(=O)/C(=C/c2ccc(c(c2)[N](=O)O)F)/C1

InChI 1/C23H17F2N3O6/c1-2-22(29)26-8-7-16(9-14-3-5-18(24)20(11-14)27(31)32)23(30)17(13-26)10-15-4-6-19(25)21(12-15)28(33)34/h2-6,9-12H,1,7-8,13H2

InChI_3D 1S/C23H19F2N3O6/c1-2-22(29)26-8-7-16(9-14-3-5-18(24)20(11-14)27(31)32)23(30)17(13-26)10-15-4-6-19(25)21(12-15)28(33)34/h2-6,9-12H,1,7-8,13H2,(H,31,32)(H,33,34)/b16-9+,17-10+

AuxInfo 1/0/N:16,19,1,2,3,4,21,23,17,18,5,6,22,7,8,14,15,11,12,9,10,20,13,33,34,24,25,26,30,29,27,31,28,32/E:(31,32)(33,34)/CRV:27.5,28.5/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNN+N+O-O-OOOOFFHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s6;s3d9;s4d10;;s13;s13;;s7w14;s8w15;d16;s19;s14;s15;s21;s20s22s23;s9;s10;s25;s26;d13;d20;d25;d26;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s21;s21;s22;s22;s23;s23;/rC:3.596,-1.968,0;-2.4664,2.8272,0;4.5976,-2.0534,0;-3.1425,3.5711,0;3.7435,-.2393,0;-3.7504,1.6604,0;3.174,-1.0613,0;-2.7738,1.8756,0;4.745,-.3247,0;-4.4265,2.4043,0;5.1772,-1.2322,0;-4.1259,3.3634,0;;1.0058,-.0072,0;-.6197,.7929,0;-.3149,4.704,0;1.4304,-.9126,0;-1.5969,.5805,0;-.3266,3.704,0;.5335,3.1939,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.5218,2.194,0;5.3144,.4974,0;-5.403,2.189,0;6.3111,.4153,0;-6.0777,2.927,0;-.4415,-.8973,0;1.4053,3.6838,0;4.8872,1.4015,0;-5.7048,1.2356,0;6.1735,-1.3172,0;-4.7984,4.1035,0;3.3095,-2.3778,0;-1.9777,2.9327,0;4.8085,-2.5068,0;-2.9887,4.0469,0;3.5305,.2131,0;-3.902,1.1839,0;-.7449,4.959,0;.121,4.9489,0;1.1445,-1.3228,0;-1.7492,.1043,0;-.7625,3.4591,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;

Duplicates DB16030_t0;DB16030_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16030_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16030_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16030_t0.sdf

Formula	C₂₃H₁₇F₂N₃O₆
MW	469.4
InChIKey	SCKXBVLYWLLALY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	5.0027
PSA	136.7
MR	123.623
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.36362
PM7_Total_Energy_ev	-6308.25965
PM7_Electronic_Energy_ev	-50395.17087
PM7_Dipole_Debye	5.78775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.844
PM7_LUMO_Energy_ev	-1.779
PM7_COSMO_Area_square_ang	420.46
PM7_COSMO_Volue_cubic_ang	519.28
PM7_Electron_Affinity_ev	1.779
PM7_Ionization_Energy_ev	9.844
PM7_Energy_Gap_ev	8.065
PM7_Global_Hardness_ev	4.0325
PM7_Global_Softness_ev	0.24798512089274644
PM7_Chemical_Potential_ev	-5.8115
PM7_Electronigativity_ev	5.8115
PM7_Back_Donation_Energy_ev	-1.008125
PM7_Electrophilicity_ev	4.18766673899566
OPENEYE_Name	(3~{E},5~{E})-3,5-bis[(4-fluoro-3-nitro-phenyl)methylene]-1-prop-2-enoyl-azepan-4-one
SMILES	c1cc(c(cc1C=C2C(=O)C(=Cc3ccc(c(c3)[N+](=O)[O-])F)CN(CC2)C(=O)C=C)[N+](=O)[O-])F
Canonical_SMILES	C=CC(=O)N1CC/C(=Cc2ccc(c(c2)[N](=O)O)F)/C(=O)/C(=C/c2ccc(c(c2)[N](=O)O)F)/C1
InChI	1/C23H17F2N3O6/c1-2-22(29)26-8-7-16(9-14-3-5-18(24)20(11-14)27(31)32)23(30)17(13-26)10-15-4-6-19(25)21(12-15)28(33)34/h2-6,9-12H,1,7-8,13H2
InChI_3D	1S/C23H19F2N3O6/c1-2-22(29)26-8-7-16(9-14-3-5-18(24)20(11-14)27(31)32)23(30)17(13-26)10-15-4-6-19(25)21(12-15)28(33)34/h2-6,9-12H,1,7-8,13H2,(H,31,32)(H,33,34)/b16-9+,17-10+
AuxInfo	1/0/N:16,19,1,2,3,4,21,23,17,18,5,6,22,7,8,14,15,11,12,9,10,20,13,33,34,24,25,26,30,29,27,31,28,32/E:(31,32)(33,34)/CRV:27.5,28.5/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNN+N+O-O-OOOOFFHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s6;s3d9;s4d10;;s13;s13;;s7w14;s8w15;d16;s19;s14;s15;s21;s20s22s23;s9;s10;s25;s26;d13;d20;d25;d26;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s21;s21;s22;s22;s23;s23;/rC:3.596,-1.968,0;-2.4664,2.8272,0;4.5976,-2.0534,0;-3.1425,3.5711,0;3.7435,-.2393,0;-3.7504,1.6604,0;3.174,-1.0613,0;-2.7738,1.8756,0;4.745,-.3247,0;-4.4265,2.4043,0;5.1772,-1.2322,0;-4.1259,3.3634,0;;1.0058,-.0072,0;-.6197,.7929,0;-.3149,4.704,0;1.4304,-.9126,0;-1.5969,.5805,0;-.3266,3.704,0;.5335,3.1939,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.5218,2.194,0;5.3144,.4974,0;-5.403,2.189,0;6.3111,.4153,0;-6.0777,2.927,0;-.4415,-.8973,0;1.4053,3.6838,0;4.8872,1.4015,0;-5.7048,1.2356,0;6.1735,-1.3172,0;-4.7984,4.1035,0;3.3095,-2.3778,0;-1.9777,2.9327,0;4.8085,-2.5068,0;-2.9887,4.0469,0;3.5305,.2131,0;-3.902,1.1839,0;-.7449,4.959,0;.121,4.9489,0;1.1445,-1.3228,0;-1.7492,.1043,0;-.7625,3.4591,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;
Duplicates	DB16030_t0;DB16030_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16030_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16030_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16030_t0.sdf