CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11769 (9473)

Formula C₂₂H₁₄F₃NO₅

MW 429.36

InChIKey NEBUOXBYNAHKFV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 4.3174

PSA 61.14

MR 103.202

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.86477

PM7_Total_Energy_ev -5948.7443

PM7_Electronic_Energy_ev -46729.82822

PM7_Dipole_Debye 4.88472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 371.41

PM7_COSMO_Volue_cubic_ang 450.8

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 7.976

PM7_Global_Hardness_ev 3.988

PM7_Global_Softness_ev 0.25075225677031093

PM7_Chemical_Potential_ev -4.564

PM7_Electronigativity_ev 4.564

PM7_Back_Donation_Energy_ev -0.997

PM7_Electrophilicity_ev 2.6115967903711135

OPENEYE_Name (7~{S})-1'-[[5-(trifluoromethyl)-2-furyl]methyl]spiro[6~{H}-furo[2,3-f][1,3]benzodioxole-7,3'-indoline]-2'-one

SMILES c1ccc2c(c1)C3(c4cc5c(cc4OC3)OCO5)C(=O)N2Cc6ccc(o6)C(F)(F)F

Canonical_SMILES O=C1N(Cc2ccc(o2)C(F)(F)F)c2c([C@@]31COc1c3cc3OCOc3c1)cccc2

InChI 1/C22H14F3NO5/c23-22(24,25)19-6-5-12(31-19)9-26-15-4-2-1-3-13(15)21(20(26)27)10-28-16-8-18-17(7-14(16)21)29-11-30-18/h1-8H,9-11H2

InChI_3D 1S/C22H14F3NO5/c23-22(24,25)19-6-5-12(31-19)9-26-15-4-2-1-3-13(15)21(20(26)27)10-28-16-8-18-17(7-14(16)21)29-11-30-18/h1-8H,9-11H2/t21-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,21,18,19,15,9,10,11,13,12,14,16,17,20,22,29,30,31,23,24,26,27,28,25/E:(23,24,25)/rA:45cCCCCCCCCCCCCCCCCCCCCCCNOOOOOFFFHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;d3;d7;d4s9;s7;d8s10;s8d12;d5;d6;;;;s9s10s17s18;s15;s16;s11s17s21;d17;s15s16;s13s18;s12s19;s14s19;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s21;s21;/rC:-4.8444,.1667,0;-4.0351,-.4207,0;-4.7403,1.1613,0;-3.1218,-.0136,0;;1.0015,0,0;-2.2963,3.8779,0;-3.9148,5.0528,0;-3.8269,1.5684,0;-3.2097,3.4708,0;-3.0176,.9809,0;-2.1922,4.8724,0;-4.0189,4.0582,0;-3.0014,5.4599,0;-.3065,.9518,0;1.3133,.9518,0;-2.5183,2.52,0;-4.5183,2.5192,0;-1.6928,6.4115,0;-3.5183,2.5196,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.2089,1.5691,0;-1.9308,3.3292,0;.5008,1.5426,0;-4.8277,3.4701,0;-1.3834,5.4606,0;-2.6928,6.4111,0;1.9571,2.211,0;2.5725,.308,0;3.2163,1.5672,0;-5.3011,-.0368,0;-4.0872,-.918,0;-5.1449,1.455,0;-2.7171,-.3074,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.8916,3.5841,0;-4.3194,5.3465,0;-4.4658,2.0219,0;-5.0073,2.415,0;-1.7453,6.9087,0;-1.2038,6.5156,0;-1.412,.7848,0;-1.1034,1.736,0;

Duplicates DB11769

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11769.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11769.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11769.sdf

Formula	C₂₂H₁₄F₃NO₅
MW	429.36
InChIKey	NEBUOXBYNAHKFV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	4.3174
PSA	61.14
MR	103.202
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.86477
PM7_Total_Energy_ev	-5948.7443
PM7_Electronic_Energy_ev	-46729.82822
PM7_Dipole_Debye	4.88472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	371.41
PM7_COSMO_Volue_cubic_ang	450.8
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	7.976
PM7_Global_Hardness_ev	3.988
PM7_Global_Softness_ev	0.25075225677031093
PM7_Chemical_Potential_ev	-4.564
PM7_Electronigativity_ev	4.564
PM7_Back_Donation_Energy_ev	-0.997
PM7_Electrophilicity_ev	2.6115967903711135
OPENEYE_Name	(7~{S})-1'-[[5-(trifluoromethyl)-2-furyl]methyl]spiro[6~{H}-furo[2,3-f][1,3]benzodioxole-7,3'-indoline]-2'-one
SMILES	c1ccc2c(c1)C3(c4cc5c(cc4OC3)OCO5)C(=O)N2Cc6ccc(o6)C(F)(F)F
Canonical_SMILES	O=C1N(Cc2ccc(o2)C(F)(F)F)c2c([C@@]31COc1c3cc3OCOc3c1)cccc2
InChI	1/C22H14F3NO5/c23-22(24,25)19-6-5-12(31-19)9-26-15-4-2-1-3-13(15)21(20(26)27)10-28-16-8-18-17(7-14(16)21)29-11-30-18/h1-8H,9-11H2
InChI_3D	1S/C22H14F3NO5/c23-22(24,25)19-6-5-12(31-19)9-26-15-4-2-1-3-13(15)21(20(26)27)10-28-16-8-18-17(7-14(16)21)29-11-30-18/h1-8H,9-11H2/t21-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,21,18,19,15,9,10,11,13,12,14,16,17,20,22,29,30,31,23,24,26,27,28,25/E:(23,24,25)/rA:45cCCCCCCCCCCCCCCCCCCCCCCNOOOOOFFFHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;d3;d7;d4s9;s7;d8s10;s8d12;d5;d6;;;;s9s10s17s18;s15;s16;s11s17s21;d17;s15s16;s13s18;s12s19;s14s19;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s21;s21;/rC:-4.8444,.1667,0;-4.0351,-.4207,0;-4.7403,1.1613,0;-3.1218,-.0136,0;;1.0015,0,0;-2.2963,3.8779,0;-3.9148,5.0528,0;-3.8269,1.5684,0;-3.2097,3.4708,0;-3.0176,.9809,0;-2.1922,4.8724,0;-4.0189,4.0582,0;-3.0014,5.4599,0;-.3065,.9518,0;1.3133,.9518,0;-2.5183,2.52,0;-4.5183,2.5192,0;-1.6928,6.4115,0;-3.5183,2.5196,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.2089,1.5691,0;-1.9308,3.3292,0;.5008,1.5426,0;-4.8277,3.4701,0;-1.3834,5.4606,0;-2.6928,6.4111,0;1.9571,2.211,0;2.5725,.308,0;3.2163,1.5672,0;-5.3011,-.0368,0;-4.0872,-.918,0;-5.1449,1.455,0;-2.7171,-.3074,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.8916,3.5841,0;-4.3194,5.3465,0;-4.4658,2.0219,0;-5.0073,2.415,0;-1.7453,6.9087,0;-1.2038,6.5156,0;-1.412,.7848,0;-1.1034,1.736,0;
Duplicates	DB11769
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11769.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11769.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11769.sdf