CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00932 (1089)

Formula C₃₁H₃₃F₃N₂O₅S

MW 602.67

InChIKey SUJUHGSWHZTSEU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.52

logP 8.4793

PSA 113.97

MR 153.797

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.7672

PM7_Total_Energy_ev -7675.84754

PM7_Electronic_Energy_ev -81433.23018

PM7_Dipole_Debye 7.57403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev -1.87

PM7_COSMO_Area_square_ang 477.48

PM7_COSMO_Volue_cubic_ang 700.2

PM7_Electron_Affinity_ev 1.87

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 7.369

PM7_Global_Hardness_ev 3.6845

PM7_Global_Softness_ev 0.27140724657348353

PM7_Chemical_Potential_ev -5.5545

PM7_Electronigativity_ev 5.5545

PM7_Back_Donation_Energy_ev -0.921125

PM7_Electrophilicity_ev 4.186792000271407

OPENEYE_Name ~{N}-[3-[(1~{R})-1-[(2~{R})-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3~{H}-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide

SMILES c1ccc(cc1)CCC2(CC(=C(C(=O)O2)C(c3cccc(c3)NS(=O)(=O)c4ccc(cn4)C(F)(F)F)CC)O)CCC

Canonical_SMILES CCC[C@@]1(CCc2ccccc2)CC(=C(C(=O)O1)[C@@H](c1cccc(c1)NS(=O)(=O)c1ccc(cn1)C(F)(F)F)CC)O

InChI 1/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3

InChI_3D 1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1

AuxInfo 1/0/N:23,24,28,29,1,2,3,4,5,6,7,9,8,10,25,27,26,11,21,12,13,14,15,16,30,19,17,18,20,22,31,39,40,41,32,33,38,34,35,36,37,42/E:(6,7)(9,10)(32,33,34)(39,40)/CRV:42.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d8;;;d5s6;s7d11;s8d12;d9s11;s10;;d18;s18;s19;s21;;;s13;s22s25;s22;s23s27;s24;s14s18s29;s15;s12d17;s16;d20;;;s20s22;s19;s31;s31;s31;s17s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s38;/rC:-13.9281,7.525,0;-13.5852,8.4644,0;-13.2905,6.7546,0;-1.7446,5.763,0;-12.5946,8.6351,0;-12.2999,6.9253,0;-2.6136,6.258,0;;-1.7417,4.7578,0;-.8675,.4975,0;-3.4767,4.7527,0;.8675,1.5027,0;-11.9469,7.8664,0;-3.4796,5.7579,0;.8675,.4975,0;-2.6077,4.2476,0;-.8675,1.5027,0;-6.5133,7.5034,0;-6.5163,8.5034,0;-7.3838,7.0007,0;-7.3809,9.0059,0;-8.2514,8.5032,0;-9.5272,12.0295,0;-5.9939,4.8971,0;-10.9615,8.0362,0;-9.976,8.2061,0;-8.8468,10.1488,0;-9.187,11.0892,0;-5.4952,5.7639,0;-4.9965,6.6306,0;1.7328,-.0038,0;0,2.0104,0;-2.6025,2.4976,0;-7.3808,6.0007,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-8.2573,7.4981,0;-5.6503,9.0034,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.735,2.0001,0;-14.4209,7.4401,0;-13.9056,8.8482,0;-13.4641,6.2857,0;-1.3127,6.0149,0;-12.4231,9.1048,0;-11.9812,6.5401,0;-2.6151,6.758,0;0,-.5,0;-1.3072,4.5104,0;-1.3001,.2469,0;-3.9097,4.5027,0;1.3012,1.7514,0;-7.7019,9.3892,0;-7.0588,9.3883,0;-9.9974,11.8594,0;-9.057,12.1996,0;-9.6973,12.4997,0;-5.5605,4.6477,0;-6.4273,5.1464,0;-6.2432,4.4637,0;-11.0464,8.529,0;-10.8766,7.5435,0;-9.8911,7.7133,0;-10.0609,8.6988,0;-9.317,9.9787,0;-8.3766,10.319,0;-8.7168,11.2593,0;-9.6572,10.9191,0;-5.9286,6.0132,0;-5.0618,5.5145,0;-4.7471,7.064,0;-3.0348,2.2463,0;-5.6503,9.5034,0;

Duplicates DB00932;DB15108

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00932.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00932.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00932.sdf

Formula	C₃₁H₃₃F₃N₂O₅S
MW	602.67
InChIKey	SUJUHGSWHZTSEU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.52
logP	8.4793
PSA	113.97
MR	153.797
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.7672
PM7_Total_Energy_ev	-7675.84754
PM7_Electronic_Energy_ev	-81433.23018
PM7_Dipole_Debye	7.57403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	-1.87
PM7_COSMO_Area_square_ang	477.48
PM7_COSMO_Volue_cubic_ang	700.2
PM7_Electron_Affinity_ev	1.87
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	7.369
PM7_Global_Hardness_ev	3.6845
PM7_Global_Softness_ev	0.27140724657348353
PM7_Chemical_Potential_ev	-5.5545
PM7_Electronigativity_ev	5.5545
PM7_Back_Donation_Energy_ev	-0.921125
PM7_Electrophilicity_ev	4.186792000271407
OPENEYE_Name	~{N}-[3-[(1~{R})-1-[(2~{R})-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3~{H}-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILES	c1ccc(cc1)CCC2(CC(=C(C(=O)O2)C(c3cccc(c3)NS(=O)(=O)c4ccc(cn4)C(F)(F)F)CC)O)CCC
Canonical_SMILES	CCC[C@@]1(CCc2ccccc2)CC(=C(C(=O)O1)[C@@H](c1cccc(c1)NS(=O)(=O)c1ccc(cn1)C(F)(F)F)CC)O
InChI	1/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3
InChI_3D	1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1
AuxInfo	1/0/N:23,24,28,29,1,2,3,4,5,6,7,9,8,10,25,27,26,11,21,12,13,14,15,16,30,19,17,18,20,22,31,39,40,41,32,33,38,34,35,36,37,42/E:(6,7)(9,10)(32,33,34)(39,40)/CRV:42.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d8;;;d5s6;s7d11;s8d12;d9s11;s10;;d18;s18;s19;s21;;;s13;s22s25;s22;s23s27;s24;s14s18s29;s15;s12d17;s16;d20;;;s20s22;s19;s31;s31;s31;s17s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s38;/rC:-13.9281,7.525,0;-13.5852,8.4644,0;-13.2905,6.7546,0;-1.7446,5.763,0;-12.5946,8.6351,0;-12.2999,6.9253,0;-2.6136,6.258,0;;-1.7417,4.7578,0;-.8675,.4975,0;-3.4767,4.7527,0;.8675,1.5027,0;-11.9469,7.8664,0;-3.4796,5.7579,0;.8675,.4975,0;-2.6077,4.2476,0;-.8675,1.5027,0;-6.5133,7.5034,0;-6.5163,8.5034,0;-7.3838,7.0007,0;-7.3809,9.0059,0;-8.2514,8.5032,0;-9.5272,12.0295,0;-5.9939,4.8971,0;-10.9615,8.0362,0;-9.976,8.2061,0;-8.8468,10.1488,0;-9.187,11.0892,0;-5.4952,5.7639,0;-4.9965,6.6306,0;1.7328,-.0038,0;0,2.0104,0;-2.6025,2.4976,0;-7.3808,6.0007,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-8.2573,7.4981,0;-5.6503,9.0034,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.735,2.0001,0;-14.4209,7.4401,0;-13.9056,8.8482,0;-13.4641,6.2857,0;-1.3127,6.0149,0;-12.4231,9.1048,0;-11.9812,6.5401,0;-2.6151,6.758,0;0,-.5,0;-1.3072,4.5104,0;-1.3001,.2469,0;-3.9097,4.5027,0;1.3012,1.7514,0;-7.7019,9.3892,0;-7.0588,9.3883,0;-9.9974,11.8594,0;-9.057,12.1996,0;-9.6973,12.4997,0;-5.5605,4.6477,0;-6.4273,5.1464,0;-6.2432,4.4637,0;-11.0464,8.529,0;-10.8766,7.5435,0;-9.8911,7.7133,0;-10.0609,8.6988,0;-9.317,9.9787,0;-8.3766,10.319,0;-8.7168,11.2593,0;-9.6572,10.9191,0;-5.9286,6.0132,0;-5.0618,5.5145,0;-4.7471,7.064,0;-3.0348,2.2463,0;-5.6503,9.5034,0;
Duplicates	DB00932;DB15108
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00932.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00932.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00932.sdf