CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38798 (12482)

Formula C₂₃H₂₂F₇IN₂O₄S

MW 682.4

InChIKey ZGNITFSDLCMLGI-MJHPXVFFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.62

logP 7.239

PSA 100.72

MR 134.461

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -476.48021

PM7_Total_Energy_ev -8336.97546

PM7_Electronic_Energy_ev -72621.60684

PM7_Dipole_Debye 9.56053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 463.77

PM7_COSMO_Volue_cubic_ang 630.53

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 8.091

PM7_Global_Hardness_ev 4.0455

PM7_Global_Softness_ev 0.24718823384006922

PM7_Chemical_Potential_ev -4.9415

PM7_Electronigativity_ev 4.9415

PM7_Back_Donation_Energy_ev -1.011375

PM7_Electrophilicity_ev 3.0179733345692745

OPENEYE_Name ~{N}2-(1,1-dimethyl-2-methylsulfonyl-ethyl)-3-iodo-~{N}1-[2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl]phthalamide

SMILES c1cc(c(c(c1)I)C(=O)NC(C)(C)CS(=O)(=O)C)C(=O)Nc2ccc(cc2C)C(C(F)(F)F)(C(F)(F)F)F

Canonical_SMILES O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F

InChI 1/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)/f/h32-33H

InChI_3D 1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)

AuxInfo 1/1/N:15,16,17,18,1,2,5,3,4,6,19,10,9,7,12,11,8,13,14,21,20,22,23,30,31,32,33,34,35,36,38,24,25,26,27,28,29,37/E:(2,3)(22,23)(25,26,27,28,29,30)(36,37)/F:m/E:m/CRV:38.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFFFFFSIHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;d7;s3d6;s6;s4d10;d5s8;s7;s8;s10;;;;;s9;s16s17s19;s20;s20;s11s13;s14s21;d13;d14;;;s20;s22;s22;s22;s23;s23;s23;s18s19d28d29;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;s25;/rC:-.8675,.4975,0;;4.3406,-1.5127,0;3.4708,-1.0088,0;-.8675,1.5027,0;3.4709,-3.014,0;.8675,.4975,0;.8675,1.5027,0;4.3362,-2.5127,0;2.6011,-2.5101,0;2.5966,-1.505,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;1.7358,-3.0114,0;3.4729,3.995,0;3.1029,2.6301,0;1.1131,6.1001,0;2.108,4.3651,0;5.8505,-3.3899,0;2.6054,3.4976,0;6.3518,-2.5246,0;6.7158,-3.8912,0;1.7313,-1.0038,0;1.7379,3.0001,0;2.5995,.495,0;2.5995,1.4976,0;.7431,4.7351,0;2.4781,5.73,0;5.3493,-4.2552,0;7.2171,-3.0259,0;5.4865,-2.0234,0;6.853,-1.6593,0;6.2146,-4.7565,0;7.2171,-3.0259,0;7.5811,-4.3924,0;1.6106,5.2326,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;4.7743,-1.264,0;3.473,-.5089,0;-1.3012,1.7514,0;3.4709,-3.514,0;1.9865,-3.4441,0;1.4852,-2.5788,0;1.3032,-3.2621,0;3.2242,4.4288,0;3.7217,3.5613,0;3.9067,4.2437,0;3.5366,2.8788,0;2.6691,2.3814,0;3.3516,2.1963,0;.6794,5.8514,0;1.5469,6.3488,0;.8644,6.5338,0;1.6743,4.1164,0;2.5417,4.6138,0;1.298,-1.2531,0;1.3057,3.2514,0;

Duplicates ChEBI38798

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38798.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38798.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38798.sdf

Formula	C₂₃H₂₂F₇IN₂O₄S
MW	682.4
InChIKey	ZGNITFSDLCMLGI-MJHPXVFFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.62
logP	7.239
PSA	100.72
MR	134.461
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-476.48021
PM7_Total_Energy_ev	-8336.97546
PM7_Electronic_Energy_ev	-72621.60684
PM7_Dipole_Debye	9.56053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	463.77
PM7_COSMO_Volue_cubic_ang	630.53
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	8.091
PM7_Global_Hardness_ev	4.0455
PM7_Global_Softness_ev	0.24718823384006922
PM7_Chemical_Potential_ev	-4.9415
PM7_Electronigativity_ev	4.9415
PM7_Back_Donation_Energy_ev	-1.011375
PM7_Electrophilicity_ev	3.0179733345692745
OPENEYE_Name	~{N}2-(1,1-dimethyl-2-methylsulfonyl-ethyl)-3-iodo-~{N}1-[2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl]phthalamide
SMILES	c1cc(c(c(c1)I)C(=O)NC(C)(C)CS(=O)(=O)C)C(=O)Nc2ccc(cc2C)C(C(F)(F)F)(C(F)(F)F)F
Canonical_SMILES	O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F
InChI	1/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)/f/h32-33H
InChI_3D	1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)
AuxInfo	1/1/N:15,16,17,18,1,2,5,3,4,6,19,10,9,7,12,11,8,13,14,21,20,22,23,30,31,32,33,34,35,36,38,24,25,26,27,28,29,37/E:(2,3)(22,23)(25,26,27,28,29,30)(36,37)/F:m/E:m/CRV:38.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFFFFFSIHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;d7;s3d6;s6;s4d10;d5s8;s7;s8;s10;;;;;s9;s16s17s19;s20;s20;s11s13;s14s21;d13;d14;;;s20;s22;s22;s22;s23;s23;s23;s18s19d28d29;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;s25;/rC:-.8675,.4975,0;;4.3406,-1.5127,0;3.4708,-1.0088,0;-.8675,1.5027,0;3.4709,-3.014,0;.8675,.4975,0;.8675,1.5027,0;4.3362,-2.5127,0;2.6011,-2.5101,0;2.5966,-1.505,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;1.7358,-3.0114,0;3.4729,3.995,0;3.1029,2.6301,0;1.1131,6.1001,0;2.108,4.3651,0;5.8505,-3.3899,0;2.6054,3.4976,0;6.3518,-2.5246,0;6.7158,-3.8912,0;1.7313,-1.0038,0;1.7379,3.0001,0;2.5995,.495,0;2.5995,1.4976,0;.7431,4.7351,0;2.4781,5.73,0;5.3493,-4.2552,0;7.2171,-3.0259,0;5.4865,-2.0234,0;6.853,-1.6593,0;6.2146,-4.7565,0;7.2171,-3.0259,0;7.5811,-4.3924,0;1.6106,5.2326,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;4.7743,-1.264,0;3.473,-.5089,0;-1.3012,1.7514,0;3.4709,-3.514,0;1.9865,-3.4441,0;1.4852,-2.5788,0;1.3032,-3.2621,0;3.2242,4.4288,0;3.7217,3.5613,0;3.9067,4.2437,0;3.5366,2.8788,0;2.6691,2.3814,0;3.3516,2.1963,0;.6794,5.8514,0;1.5469,6.3488,0;.8644,6.5338,0;1.6743,4.1164,0;2.5417,4.6138,0;1.298,-1.2531,0;1.3057,3.2514,0;
Duplicates	ChEBI38798
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38798.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38798.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38798.sdf