CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12046_s0_p0 (9778)

Formula C₂₉H₃₈FN₃O₅

MW 527.64

InChIKey QWKAUGRRIXBIPO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.55

logP 4.8923

PSA 84.32

MR 153.229

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.6509

PM7_Total_Energy_ev -6573.28414

PM7_Electronic_Energy_ev -63599.00984

PM7_Dipole_Debye 5.16619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.147

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 535.89

PM7_COSMO_Volue_cubic_ang 647.04

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 8.147

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -4.3145

PM7_Electronigativity_ev 4.3145

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 2.42855971950424

OPENEYE_Name 1-(3-~{tert}-butyl-4-methoxy-5-morpholino-phenyl)-2-(5,6-diethoxy-7-fluoro-1-imino-isoindolin-2-yl)ethanone

SMILES c1c(cc(c(c1C(C)(C)C)OC)N2CCOCC2)C(=O)CN3C(=N)c4c(cc(c(c4F)OCC)OCC)C3

Canonical_SMILES CCOc1c(OCC)cc2c(c1F)C(=N)N(C2)CC(=O)c1cc(N2CCOCC2)c(c(c1)C(C)(C)C)OC

InChI 1/C29H38FN3O5/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32/h13-15,31H,7-12,16-17H2,1-6H3

InChI_3D 1S/C29H38FN3O5/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32/h13-15,31H,7-12,16-17H2,1-6H3/b31-28+

AuxInfo 1/0/N:20,21,22,23,24,25,27,28,16,17,18,19,1,2,3,15,26,5,6,7,8,14,9,4,12,10,11,13,29,38,30,31,32,33,35,34,36,37/E:(3,4,5)(9,10)(11,12)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d7s8;d9;d4s11;s4;s5;s6;;;s16;s17;;;;;;;s14;s20;s21;s7s22s23s24;w13;s8s16s17;s13s15s26;d14;s18s19;s10s25;s9s27;s11s28;s12;s1;s2;s3;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:6.7859,-1.3665,0;5.2834,-2.2341,0;.868,.5079,0;1.736,-1.0071,0;5.7858,-1.3695,0;1.736,0,0;7.2885,-2.237,0;5.786,-3.1046,0;;6.7912,-3.1105,0;0,-1.0058,0;.868,-1.5037,0;2.6938,-1.3184,0;5.2858,-.5035,0;2.6938,.311,0;5.7835,-4.8352,0;4.2835,-3.9634,0;5.2784,-5.7043,0;3.7784,-4.8325,0;-2.5966,-.5076,0;-.8625,-3.507,0;9.0355,-1.2318,0;9.0415,-3.2318,0;10.0385,-2.2287,0;8.6662,-4.6259,0;4.2858,-.5035,0;-1.732,-.005,0;-.8639,-2.507,0;9.0385,-2.2318,0;3.0028,-2.2695,0;5.2835,-3.9692,0;3.2858,-.5036,0;5.7857,.3626,0;4.2733,-5.7073,0;7.6662,-4.626,0;-.8675,.4975,0;-.8653,-1.507,0;.8674,-2.5037,0;7.0352,-.9331,0;4.7834,-2.2334,0;.868,1.0079,0;2.4905,.7678,0;3.1268,.561,0;6.1669,-4.5142,0;6.1659,-5.1574,0;3.8143,-3.7906,0;4.3727,-3.4714,0;5.7481,-5.8757,0;5.1921,-6.1968,0;3.3932,-5.1512,0;3.3969,-4.5092,0;-2.3454,-.9398,0;-2.8479,-.0753,0;-3.0289,-.7588,0;-1.3625,-3.5077,0;-.3625,-3.5063,0;-.8618,-4.007,0;8.5355,-1.2333,0;9.5355,-1.2303,0;9.034,-.7318,0;9.5415,-3.2302,0;8.5415,-3.2333,0;9.043,-3.7317,0;10.037,-1.7287,0;10.04,-2.7287,0;10.5385,-2.2272,0;8.6662,-4.1259,0;8.6663,-5.1259,0;9.1662,-4.6259,0;4.2858,-.0035,0;4.2858,-1.0035,0;-1.4808,-.4373,0;-1.9833,.4272,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;3.4918,-2.3735,0;

Duplicates DB12046_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12046_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12046_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12046_s0_p0.sdf

Formula	C₂₉H₃₈FN₃O₅
MW	527.64
InChIKey	QWKAUGRRIXBIPO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.55
logP	4.8923
PSA	84.32
MR	153.229
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.6509
PM7_Total_Energy_ev	-6573.28414
PM7_Electronic_Energy_ev	-63599.00984
PM7_Dipole_Debye	5.16619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.147
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	535.89
PM7_COSMO_Volue_cubic_ang	647.04
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	8.147
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-4.3145
PM7_Electronigativity_ev	4.3145
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	2.42855971950424
OPENEYE_Name	1-(3-~{tert}-butyl-4-methoxy-5-morpholino-phenyl)-2-(5,6-diethoxy-7-fluoro-1-imino-isoindolin-2-yl)ethanone
SMILES	c1c(cc(c(c1C(C)(C)C)OC)N2CCOCC2)C(=O)CN3C(=N)c4c(cc(c(c4F)OCC)OCC)C3
Canonical_SMILES	CCOc1c(OCC)cc2c(c1F)C(=N)N(C2)CC(=O)c1cc(N2CCOCC2)c(c(c1)C(C)(C)C)OC
InChI	1/C29H38FN3O5/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32/h13-15,31H,7-12,16-17H2,1-6H3
InChI_3D	1S/C29H38FN3O5/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32/h13-15,31H,7-12,16-17H2,1-6H3/b31-28+
AuxInfo	1/0/N:20,21,22,23,24,25,27,28,16,17,18,19,1,2,3,15,26,5,6,7,8,14,9,4,12,10,11,13,29,38,30,31,32,33,35,34,36,37/E:(3,4,5)(9,10)(11,12)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d7s8;d9;d4s11;s4;s5;s6;;;s16;s17;;;;;;;s14;s20;s21;s7s22s23s24;w13;s8s16s17;s13s15s26;d14;s18s19;s10s25;s9s27;s11s28;s12;s1;s2;s3;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:6.7859,-1.3665,0;5.2834,-2.2341,0;.868,.5079,0;1.736,-1.0071,0;5.7858,-1.3695,0;1.736,0,0;7.2885,-2.237,0;5.786,-3.1046,0;;6.7912,-3.1105,0;0,-1.0058,0;.868,-1.5037,0;2.6938,-1.3184,0;5.2858,-.5035,0;2.6938,.311,0;5.7835,-4.8352,0;4.2835,-3.9634,0;5.2784,-5.7043,0;3.7784,-4.8325,0;-2.5966,-.5076,0;-.8625,-3.507,0;9.0355,-1.2318,0;9.0415,-3.2318,0;10.0385,-2.2287,0;8.6662,-4.6259,0;4.2858,-.5035,0;-1.732,-.005,0;-.8639,-2.507,0;9.0385,-2.2318,0;3.0028,-2.2695,0;5.2835,-3.9692,0;3.2858,-.5036,0;5.7857,.3626,0;4.2733,-5.7073,0;7.6662,-4.626,0;-.8675,.4975,0;-.8653,-1.507,0;.8674,-2.5037,0;7.0352,-.9331,0;4.7834,-2.2334,0;.868,1.0079,0;2.4905,.7678,0;3.1268,.561,0;6.1669,-4.5142,0;6.1659,-5.1574,0;3.8143,-3.7906,0;4.3727,-3.4714,0;5.7481,-5.8757,0;5.1921,-6.1968,0;3.3932,-5.1512,0;3.3969,-4.5092,0;-2.3454,-.9398,0;-2.8479,-.0753,0;-3.0289,-.7588,0;-1.3625,-3.5077,0;-.3625,-3.5063,0;-.8618,-4.007,0;8.5355,-1.2333,0;9.5355,-1.2303,0;9.034,-.7318,0;9.5415,-3.2302,0;8.5415,-3.2333,0;9.043,-3.7317,0;10.037,-1.7287,0;10.04,-2.7287,0;10.5385,-2.2272,0;8.6662,-4.1259,0;8.6663,-5.1259,0;9.1662,-4.6259,0;4.2858,-.0035,0;4.2858,-1.0035,0;-1.4808,-.4373,0;-1.9833,.4272,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;3.4918,-2.3735,0;
Duplicates	DB12046_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12046_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12046_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12046_s0_p0.sdf