CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15426 (12457)

Formula C₄₁H₃₆ClF₃N₂O₄S

MW 745.26

InChIKey NHHBNHIPCSPSHQ-GVPZZKQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 93

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 9.48

logP 10.9585

PSA 96.78

MR 199.045

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.91856

PM7_Total_Energy_ev -8915.72751

PM7_Electronic_Energy_ev -102795.88575

PM7_Dipole_Debye 6.34032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.221

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 611.46

PM7_COSMO_Volue_cubic_ang 868.27

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 8.221

PM7_Energy_Gap_ev 7.371

PM7_Global_Hardness_ev 3.6855

PM7_Global_Softness_ev 0.271333604666938

PM7_Chemical_Potential_ev -4.5355

PM7_Electronigativity_ev 4.5355

PM7_Back_Donation_Energy_ev -0.921375

PM7_Electrophilicity_ev 2.7907692646859315

OPENEYE_Name 4-[3-[1-benzhydryl-5-chloro-2-[2-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid

SMILES c1ccc(cc1)C(c2ccccc2)n3c4ccc(cc4c(c3CCNS(=O)(=O)Cc5ccccc5C(F)(F)F)CCCc6ccc(cc6)C(=O)O)Cl

Canonical_SMILES Clc1ccc2c(c1)c(CCCc1ccc(cc1)C(=O)O)c(n2C(c1ccccc1)c1ccccc1)CCNS(=O)(=O)Cc1ccccc1C(F)(F)F

InChI 1/C41H36ClF3N2O4S/c42-33-22-23-37-35(26-33)34(16-9-10-28-18-20-31(21-19-28)40(48)49)38(47(37)39(29-11-3-1-4-12-29)30-13-5-2-6-14-30)24-25-46-52(50,51)27-32-15-7-8-17-36(32)41(43,44)45/h1-8,11-15,17-23,26,39,46H,9-10,16,24-25,27H2,(H,48,49)/f/h48H

InChI_3D 1S/C41H36ClF3N2O4S/c42-33-22-23-37-35(26-33)34(16-9-10-28-18-20-31(21-19-28)40(48)49)38(47(37)39(29-11-3-1-4-12-29)30-13-5-2-6-14-30)24-25-46-52(50,51)27-32-15-7-8-17-36(32)41(43,44)45/h1-8,11-15,17-23,26,39,46H,9-10,16,24-25,27H2,(H,48,49)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,38,34,11,12,13,14,15,35,16,17,18,9,10,20,19,37,39,21,36,24,25,26,23,27,31,29,22,28,30,32,40,33,41,52,48,49,50,43,42,44,47,45,46,51/E:(1,2)(3,4,5,6)(11,12,13,14)(18,19)(20,21)(29,30)(43,44,45)(48,49)(50,51)/F:1,2,3,4,5,6,7,8,38,34,11,12,13,14,15,35,16,17,18,9,10,20,19,37,39,21,36,24,25,26,23,27,31,29,22,28,30,32,40,33,41,52,48,49,50,43,42,47,44,45,46,51/E:(1,2)(3,4,5,6)(11,12,13,14)(18,19)(20,21)(29,30)(43,44,45)(50,51)/CRV:52.6/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;;;s3;d4;s5;d6;s7;s8;d9;s10;;d19;;s21;s9d10;s17d18;d11s12;d13s14;d15;d16s27;s22;s19d22;s20d21;d29;s23;s24;s29;s27;s32;s34s35;s37;s25s26;s28;s30s32s40;s39;d33;;;s33;s41;s41;s41;s36s43d45d46;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s43;s47;/rC:4.3965,6.5576,0;.3715,3.9115,0;5.0679,5.8164,0;3.4178,6.3525,0;1.1127,4.5828,0;.5766,2.9327,0;8.1559,-4.4801,0;9.1559,-4.4859,0;3.5721,-5.8237,0;5.2222,-5.2876,0;4.7572,4.8604,0;3.1072,5.3965,0;2.0687,4.2722,0;1.5326,2.6221,0;7.6559,-3.6141,0;9.661,-3.6169,0;3.2615,-4.8677,0;4.9116,-4.3316,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.5508,-6.0288,0;3.9297,-4.1168,0;3.7753,4.6456,0;2.2835,3.2903,0;8.161,-2.745,0;9.1661,-2.742,0;2.6938,-.3125,0;1.736,1.0058,0;;3.2858,.5023,0;4.8598,-6.9799,0;3.6207,-3.1657,0;3.0028,-1.2636,0;7.2859,-1.2295,0;4.2858,.5024,0;3.3117,-2.2146,0;5.2858,.5024,0;3.2346,2.9813,0;9.6686,-1.8774,0;2.6938,1.3169,0;6.2858,.5025,0;4.1906,-7.723,0;7.6518,.1365,0;5.9199,-.8636,0;5.8379,-7.1879,0;10.5332,-2.3799,0;8.8041,-1.3749,0;10.1711,-1.0128,0;6.7859,-.3635,0;-.8653,-.5013,0;4.551,7.0332,0;-.104,4.066,0;5.5568,5.9211,0;3.0837,6.7246,0;1.008,5.0717,0;.2045,2.5987,0;7.9046,-4.9124,0;9.404,-4.92,0;3.238,-6.1957,0;5.7111,-5.3923,0;5.0929,4.4898,0;2.6178,5.294,0;2.4393,4.6079,0;1.6351,2.1327,0;7.1559,-3.6134,0;10.161,-3.6198,0;2.7721,-4.7651,0;5.2473,-3.961,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.4783,-1.1091,0;2.5272,-1.4181,0;7.7189,-.9795,0;6.8529,-1.4795,0;4.2858,.0024,0;4.2858,1.0024,0;2.8362,-2.3691,0;3.7873,-2.0602,0;5.2858,.0024,0;5.2858,1.0024,0;3.7101,2.8268,0;6.5358,.9355,0;5.9924,-7.6634,0;

Duplicates DB15426

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15426.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15426.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15426.sdf

Formula	C₄₁H₃₆ClF₃N₂O₄S
MW	745.26
InChIKey	NHHBNHIPCSPSHQ-GVPZZKQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	93
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	9.48
logP	10.9585
PSA	96.78
MR	199.045
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.91856
PM7_Total_Energy_ev	-8915.72751
PM7_Electronic_Energy_ev	-102795.88575
PM7_Dipole_Debye	6.34032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.221
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	611.46
PM7_COSMO_Volue_cubic_ang	868.27
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	8.221
PM7_Energy_Gap_ev	7.371
PM7_Global_Hardness_ev	3.6855
PM7_Global_Softness_ev	0.271333604666938
PM7_Chemical_Potential_ev	-4.5355
PM7_Electronigativity_ev	4.5355
PM7_Back_Donation_Energy_ev	-0.921375
PM7_Electrophilicity_ev	2.7907692646859315
OPENEYE_Name	4-[3-[1-benzhydryl-5-chloro-2-[2-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid
SMILES	c1ccc(cc1)C(c2ccccc2)n3c4ccc(cc4c(c3CCNS(=O)(=O)Cc5ccccc5C(F)(F)F)CCCc6ccc(cc6)C(=O)O)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(CCCc1ccc(cc1)C(=O)O)c(n2C(c1ccccc1)c1ccccc1)CCNS(=O)(=O)Cc1ccccc1C(F)(F)F
InChI	1/C41H36ClF3N2O4S/c42-33-22-23-37-35(26-33)34(16-9-10-28-18-20-31(21-19-28)40(48)49)38(47(37)39(29-11-3-1-4-12-29)30-13-5-2-6-14-30)24-25-46-52(50,51)27-32-15-7-8-17-36(32)41(43,44)45/h1-8,11-15,17-23,26,39,46H,9-10,16,24-25,27H2,(H,48,49)/f/h48H
InChI_3D	1S/C41H36ClF3N2O4S/c42-33-22-23-37-35(26-33)34(16-9-10-28-18-20-31(21-19-28)40(48)49)38(47(37)39(29-11-3-1-4-12-29)30-13-5-2-6-14-30)24-25-46-52(50,51)27-32-15-7-8-17-36(32)41(43,44)45/h1-8,11-15,17-23,26,39,46H,9-10,16,24-25,27H2,(H,48,49)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,38,34,11,12,13,14,15,35,16,17,18,9,10,20,19,37,39,21,36,24,25,26,23,27,31,29,22,28,30,32,40,33,41,52,48,49,50,43,42,44,47,45,46,51/E:(1,2)(3,4,5,6)(11,12,13,14)(18,19)(20,21)(29,30)(43,44,45)(48,49)(50,51)/F:1,2,3,4,5,6,7,8,38,34,11,12,13,14,15,35,16,17,18,9,10,20,19,37,39,21,36,24,25,26,23,27,31,29,22,28,30,32,40,33,41,52,48,49,50,43,42,47,44,45,46,51/E:(1,2)(3,4,5,6)(11,12,13,14)(18,19)(20,21)(29,30)(43,44,45)(50,51)/CRV:52.6/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;;;s3;d4;s5;d6;s7;s8;d9;s10;;d19;;s21;s9d10;s17d18;d11s12;d13s14;d15;d16s27;s22;s19d22;s20d21;d29;s23;s24;s29;s27;s32;s34s35;s37;s25s26;s28;s30s32s40;s39;d33;;;s33;s41;s41;s41;s36s43d45d46;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s43;s47;/rC:4.3965,6.5576,0;.3715,3.9115,0;5.0679,5.8164,0;3.4178,6.3525,0;1.1127,4.5828,0;.5766,2.9327,0;8.1559,-4.4801,0;9.1559,-4.4859,0;3.5721,-5.8237,0;5.2222,-5.2876,0;4.7572,4.8604,0;3.1072,5.3965,0;2.0687,4.2722,0;1.5326,2.6221,0;7.6559,-3.6141,0;9.661,-3.6169,0;3.2615,-4.8677,0;4.9116,-4.3316,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.5508,-6.0288,0;3.9297,-4.1168,0;3.7753,4.6456,0;2.2835,3.2903,0;8.161,-2.745,0;9.1661,-2.742,0;2.6938,-.3125,0;1.736,1.0058,0;;3.2858,.5023,0;4.8598,-6.9799,0;3.6207,-3.1657,0;3.0028,-1.2636,0;7.2859,-1.2295,0;4.2858,.5024,0;3.3117,-2.2146,0;5.2858,.5024,0;3.2346,2.9813,0;9.6686,-1.8774,0;2.6938,1.3169,0;6.2858,.5025,0;4.1906,-7.723,0;7.6518,.1365,0;5.9199,-.8636,0;5.8379,-7.1879,0;10.5332,-2.3799,0;8.8041,-1.3749,0;10.1711,-1.0128,0;6.7859,-.3635,0;-.8653,-.5013,0;4.551,7.0332,0;-.104,4.066,0;5.5568,5.9211,0;3.0837,6.7246,0;1.008,5.0717,0;.2045,2.5987,0;7.9046,-4.9124,0;9.404,-4.92,0;3.238,-6.1957,0;5.7111,-5.3923,0;5.0929,4.4898,0;2.6178,5.294,0;2.4393,4.6079,0;1.6351,2.1327,0;7.1559,-3.6134,0;10.161,-3.6198,0;2.7721,-4.7651,0;5.2473,-3.961,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.4783,-1.1091,0;2.5272,-1.4181,0;7.7189,-.9795,0;6.8529,-1.4795,0;4.2858,.0024,0;4.2858,1.0024,0;2.8362,-2.3691,0;3.7873,-2.0602,0;5.2858,.0024,0;5.2858,1.0024,0;3.7101,2.8268,0;6.5358,.9355,0;5.9924,-7.6634,0;
Duplicates	DB15426
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15426.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15426.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15426.sdf