CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17077 (13327)

Formula C₂₀H₂₉F₂N₃O₂S

MW 413.53

InChIKey ZAGGGZCIFUQHOH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 6.0747

PSA 72.37

MR 110.21

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.40825

PM7_Total_Energy_ev -5106.4075

PM7_Electronic_Energy_ev -42561.32612

PM7_Dipole_Debye 7.52622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 407.26

PM7_COSMO_Volue_cubic_ang 490.18

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 8.199

PM7_Global_Hardness_ev 4.0995

PM7_Global_Softness_ev 0.24393218685205512

PM7_Chemical_Potential_ev -4.6165

PM7_Electronigativity_ev 4.6165

PM7_Back_Donation_Energy_ev -1.024875

PM7_Electrophilicity_ev 2.5993501951457496

OPENEYE_Name ~{N}-[2-~{tert}-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide

SMILES c1cc(cc2c1n(c(n2)C(C)(C)C)CC3CCC(CC3)(F)F)NS(=O)(=O)CC

Canonical_SMILES CCS(=O)(=O)Nc1ccc2c(c1)nc(n2CC1CCC(CC1)(F)F)C(C)(C)C

InChI 1/C20H29F2N3O2S/c1-5-28(26,27)24-15-6-7-17-16(12-15)23-18(19(2,3)4)25(17)13-14-8-10-20(21,22)11-9-14/h6-7,12,14,24H,5,8-11,13H2,1-4H3

InChI_3D 1S/C20H29F2N3O2S/c1-5-28(26,27)24-15-6-7-17-16(12-15)23-18(19(2,3)4)25(17)13-14-8-10-20(21,22)11-9-14/h6-7,12,14,24H,5,8-11,13H2,1-4H3

AuxInfo 1/0/N:14,15,16,17,19,2,1,8,9,10,11,3,18,12,6,4,5,7,20,13,26,27,21,23,22,24,25,28/E:(2,3,4)(8,9)(10,11)(21,22)(26,27)/CRV:28.6/rA:57nCCCCCCCCCCCCCCCCCCCCNNNOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s8;s9;s8s9;s10s11;;;;;s12;s14;s7s15s16s17;s4d7;s5s7s18;s6;;;s13;s13;s19s23d24d25;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.2858,-.5036,0;4.1624,3.712,0;2.5531,3.0637,0;3.7868,4.6444,0;2.1775,3.9961,0;3.5437,2.9264,0;2.7924,4.7911,0;-3.5129,-2.8857,0;5.0357,.4965,0;5.0359,-1.5035,0;6.0358,-.5034,0;3.0029,1.262,0;-2.5129,-2.8843,0;5.0358,-.5035,0;2.6938,-1.3184,0;2.6938,.311,0;-1.5143,-1.8829,0;-.5129,-2.8815,0;-1.5115,-3.8829,0;3.1043,5.7413,0;1.909,5.2598,0;-1.5129,-2.8829,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.4959,3.3394,0;4.587,3.9761,0;2.064,2.9597,0;2.571,2.564,0;4.2762,4.7469,0;3.7718,5.1442,0;1.8419,4.3666,0;1.7537,3.7307,0;3.9847,2.6908,0;-3.5122,-3.3857,0;-3.5136,-2.3857,0;-4.0129,-2.8864,0;4.5357,.4965,0;5.5357,.4965,0;5.0357,.9965,0;5.5359,-1.5035,0;4.5359,-1.5035,0;5.0359,-2.0035,0;6.0358,-.0034,0;6.0358,-1.0034,0;6.5358,-.5034,0;3.4784,1.1075,0;2.5273,1.4166,0;-2.5136,-2.3843,0;-2.5122,-3.3843,0;-1.9477,-1.6335,0;

Duplicates DB17077

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17077.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17077.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17077.sdf

Formula	C₂₀H₂₉F₂N₃O₂S
MW	413.53
InChIKey	ZAGGGZCIFUQHOH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	6.0747
PSA	72.37
MR	110.21
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.40825
PM7_Total_Energy_ev	-5106.4075
PM7_Electronic_Energy_ev	-42561.32612
PM7_Dipole_Debye	7.52622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	407.26
PM7_COSMO_Volue_cubic_ang	490.18
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	8.199
PM7_Global_Hardness_ev	4.0995
PM7_Global_Softness_ev	0.24393218685205512
PM7_Chemical_Potential_ev	-4.6165
PM7_Electronigativity_ev	4.6165
PM7_Back_Donation_Energy_ev	-1.024875
PM7_Electrophilicity_ev	2.5993501951457496
OPENEYE_Name	~{N}-[2-~{tert}-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide
SMILES	c1cc(cc2c1n(c(n2)C(C)(C)C)CC3CCC(CC3)(F)F)NS(=O)(=O)CC
Canonical_SMILES	CCS(=O)(=O)Nc1ccc2c(c1)nc(n2CC1CCC(CC1)(F)F)C(C)(C)C
InChI	1/C20H29F2N3O2S/c1-5-28(26,27)24-15-6-7-17-16(12-15)23-18(19(2,3)4)25(17)13-14-8-10-20(21,22)11-9-14/h6-7,12,14,24H,5,8-11,13H2,1-4H3
InChI_3D	1S/C20H29F2N3O2S/c1-5-28(26,27)24-15-6-7-17-16(12-15)23-18(19(2,3)4)25(17)13-14-8-10-20(21,22)11-9-14/h6-7,12,14,24H,5,8-11,13H2,1-4H3
AuxInfo	1/0/N:14,15,16,17,19,2,1,8,9,10,11,3,18,12,6,4,5,7,20,13,26,27,21,23,22,24,25,28/E:(2,3,4)(8,9)(10,11)(21,22)(26,27)/CRV:28.6/rA:57nCCCCCCCCCCCCCCCCCCCCNNNOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s8;s9;s8s9;s10s11;;;;;s12;s14;s7s15s16s17;s4d7;s5s7s18;s6;;;s13;s13;s19s23d24d25;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.2858,-.5036,0;4.1624,3.712,0;2.5531,3.0637,0;3.7868,4.6444,0;2.1775,3.9961,0;3.5437,2.9264,0;2.7924,4.7911,0;-3.5129,-2.8857,0;5.0357,.4965,0;5.0359,-1.5035,0;6.0358,-.5034,0;3.0029,1.262,0;-2.5129,-2.8843,0;5.0358,-.5035,0;2.6938,-1.3184,0;2.6938,.311,0;-1.5143,-1.8829,0;-.5129,-2.8815,0;-1.5115,-3.8829,0;3.1043,5.7413,0;1.909,5.2598,0;-1.5129,-2.8829,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.4959,3.3394,0;4.587,3.9761,0;2.064,2.9597,0;2.571,2.564,0;4.2762,4.7469,0;3.7718,5.1442,0;1.8419,4.3666,0;1.7537,3.7307,0;3.9847,2.6908,0;-3.5122,-3.3857,0;-3.5136,-2.3857,0;-4.0129,-2.8864,0;4.5357,.4965,0;5.5357,.4965,0;5.0357,.9965,0;5.5359,-1.5035,0;4.5359,-1.5035,0;5.0359,-2.0035,0;6.0358,-.0034,0;6.0358,-1.0034,0;6.5358,-.5034,0;3.4784,1.1075,0;2.5273,1.4166,0;-2.5136,-2.3843,0;-2.5122,-3.3843,0;-1.9477,-1.6335,0;
Duplicates	DB17077
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17077.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17077.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17077.sdf