CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14946_p0 (12138)

Formula C₂₉H₃₂F₃N₅O₆S

MW 635.66

InChIKey LDZJFVOUPUFOHX-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.98

logP 4.4972

PSA 145.86

MR 173.471

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -331.52839

PM7_Total_Energy_ev -8271.52959

PM7_Electronic_Energy_ev -77358.28371

PM7_Dipole_Debye 6.23833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -1.27

PM7_COSMO_Area_square_ang 579.71

PM7_COSMO_Volue_cubic_ang 696.41

PM7_Electron_Affinity_ev 1.27

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -5.133

PM7_Electronigativity_ev 5.133

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 3.410262619725602

OPENEYE_Name 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-5,5-dimethyl-imidazolidine-2,4-dione

SMILES c1cc(ccc1C2=NC3(C(=O)N2)CCN(CC3)S(=O)(=O)CCc4c(cc(cc4C)N5C(=O)NC(=O)C5(C)C)C)OC(F)(F)F

Canonical_SMILES O=C1NC(=O)C(N1c1cc(C)c(c(c1)C)CCS(=O)(=O)N1CCC2(CC1)N=C(NC2=O)c1ccc(cc1)OC(F)(F)F)(C)C

InChI 1/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40)/f/h33-34H

InChI_3D 1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40)

AuxInfo 1/1/N:23,24,25,26,1,2,3,4,27,17,18,19,20,28,5,6,8,9,7,11,12,10,13,15,14,16,22,21,29,41,42,43,31,32,30,34,33,36,35,37,38,39,40,44/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)(30,31,32)(41,42)/F:m/E:m/CRV:44.6/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s6;s8d9;s5d6;s3d4;s7;;;;;;s17;s18;s14s17s18;s15;s8;s9;s22;s22;s10;s27;;d13s21;s13s14;s15s16;s11s16s22;s19s20;d14;d15;d16;;;s12s29;s29;s29;s29;s28s34d38d39;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;s32;/rC:5.2973,-.6714,0;4.2845,-2.0801,0;6.1134,-1.2582,0;5.1006,-2.6669,0;-5.5015,-.8752,0;-5.5039,.8598,0;4.3869,-1.0853,0;-4.4963,-.8738,0;-4.4987,.8612,0;-4,-.0056,0;-6.0104,-.0084,0;6.0193,-2.2589,0;3.575,-.5016,0;2.6088,.8144,0;-9.3029,.4901,0;-8.3512,-.8232,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;-8.351,.7964,0;-3.9938,-1.7384,0;-3.9987,1.7272,0;-8.757,1.7103,0;-6.8365,1.6734,0;-3,-.0042,0;-2,-.0028,0;8.3517,-2.8692,0;2.617,-.8182,0;3.57,.5074,0;-9.3031,-.5113,0;-7.7604,-.0108,0;;2.2951,1.7639,0;-10.1111,1.079,0;-8.0436,-1.7747,0;-.9986,-1.0014,0;-1.0014,.9986,0;7.4402,-3.2804,0;7.9404,-1.9577,0;8.7629,-3.7807,0;9.2632,-2.4579,0;-1,-.0014,0;5.3463,-.1738,0;3.8284,-2.2851,0;6.5686,-1.0512,0;5.0494,-3.1643,0;-5.7496,-1.3093,0;-5.7532,1.2932,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-3.5615,-1.4871,0;-4.4261,-1.9896,0;-3.7426,-2.1707,0;-3.5657,1.4772,0;-4.4317,1.9772,0;-3.7486,2.1602,0;-9.214,1.5073,0;-8.3001,1.9133,0;-8.96,2.1672,0;-7.0871,2.1061,0;-6.586,1.2407,0;-6.4039,1.9239,0;-2.9993,-.5042,0;-3.0007,.4958,0;-2.0007,.4972,0;-1.9993,-.5028,0;3.973,.8033,0;-9.7079,-.8047,0;

Duplicates DB14946_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14946_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14946_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14946_p0.sdf

Formula	C₂₉H₃₂F₃N₅O₆S
MW	635.66
InChIKey	LDZJFVOUPUFOHX-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.98
logP	4.4972
PSA	145.86
MR	173.471
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-331.52839
PM7_Total_Energy_ev	-8271.52959
PM7_Electronic_Energy_ev	-77358.28371
PM7_Dipole_Debye	6.23833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-1.27
PM7_COSMO_Area_square_ang	579.71
PM7_COSMO_Volue_cubic_ang	696.41
PM7_Electron_Affinity_ev	1.27
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-5.133
PM7_Electronigativity_ev	5.133
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	3.410262619725602
OPENEYE_Name	1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-5,5-dimethyl-imidazolidine-2,4-dione
SMILES	c1cc(ccc1C2=NC3(C(=O)N2)CCN(CC3)S(=O)(=O)CCc4c(cc(cc4C)N5C(=O)NC(=O)C5(C)C)C)OC(F)(F)F
Canonical_SMILES	O=C1NC(=O)C(N1c1cc(C)c(c(c1)C)CCS(=O)(=O)N1CCC2(CC1)N=C(NC2=O)c1ccc(cc1)OC(F)(F)F)(C)C
InChI	1/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40)/f/h33-34H
InChI_3D	1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40)
AuxInfo	1/1/N:23,24,25,26,1,2,3,4,27,17,18,19,20,28,5,6,8,9,7,11,12,10,13,15,14,16,22,21,29,41,42,43,31,32,30,34,33,36,35,37,38,39,40,44/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)(30,31,32)(41,42)/F:m/E:m/CRV:44.6/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s6;s8d9;s5d6;s3d4;s7;;;;;;s17;s18;s14s17s18;s15;s8;s9;s22;s22;s10;s27;;d13s21;s13s14;s15s16;s11s16s22;s19s20;d14;d15;d16;;;s12s29;s29;s29;s29;s28s34d38d39;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;s32;/rC:5.2973,-.6714,0;4.2845,-2.0801,0;6.1134,-1.2582,0;5.1006,-2.6669,0;-5.5015,-.8752,0;-5.5039,.8598,0;4.3869,-1.0853,0;-4.4963,-.8738,0;-4.4987,.8612,0;-4,-.0056,0;-6.0104,-.0084,0;6.0193,-2.2589,0;3.575,-.5016,0;2.6088,.8144,0;-9.3029,.4901,0;-8.3512,-.8232,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;-8.351,.7964,0;-3.9938,-1.7384,0;-3.9987,1.7272,0;-8.757,1.7103,0;-6.8365,1.6734,0;-3,-.0042,0;-2,-.0028,0;8.3517,-2.8692,0;2.617,-.8182,0;3.57,.5074,0;-9.3031,-.5113,0;-7.7604,-.0108,0;;2.2951,1.7639,0;-10.1111,1.079,0;-8.0436,-1.7747,0;-.9986,-1.0014,0;-1.0014,.9986,0;7.4402,-3.2804,0;7.9404,-1.9577,0;8.7629,-3.7807,0;9.2632,-2.4579,0;-1,-.0014,0;5.3463,-.1738,0;3.8284,-2.2851,0;6.5686,-1.0512,0;5.0494,-3.1643,0;-5.7496,-1.3093,0;-5.7532,1.2932,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-3.5615,-1.4871,0;-4.4261,-1.9896,0;-3.7426,-2.1707,0;-3.5657,1.4772,0;-4.4317,1.9772,0;-3.7486,2.1602,0;-9.214,1.5073,0;-8.3001,1.9133,0;-8.96,2.1672,0;-7.0871,2.1061,0;-6.586,1.2407,0;-6.4039,1.9239,0;-2.9993,-.5042,0;-3.0007,.4958,0;-2.0007,.4972,0;-1.9993,-.5028,0;3.973,.8033,0;-9.7079,-.8047,0;
Duplicates	DB14946_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14946_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14946_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14946_p0.sdf