CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103709_s0 (3819)

Formula C₂₆H₁₈ClF₂N₂O₈PS

MW 622.92

InChIKey MSXBEHMIQSWMCH-ZOTRQKSNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.89

logP 5.5762

PSA 188.29

MR 146.188

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -390.35775

PM7_Total_Energy_ev -7724.32243

PM7_Electronic_Energy_ev -65709.70242

PM7_Dipole_Debye 6.07418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev -1.74

PM7_COSMO_Area_square_ang 517.32

PM7_COSMO_Volue_cubic_ang 632.94

PM7_Electron_Affinity_ev 1.74

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -5.624

PM7_Electronigativity_ev 5.624

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 4.071752832131823

OPENEYE_Name [[6-[[2-chloro-5-[(1~{S})-1-hydroxy-3-oxo-isoindolin-1-yl]phenyl]sulfonylcarbamoyl]-2-naphthyl]-difluoro-methyl]phosphonic acid

SMILES c1ccc2c(c1)C(=O)NC2(c3ccc(c(c3)S(=O)(=O)NC(=O)c4ccc5cc(ccc5c4)C(F)(F)P(=O)(O)O)Cl)O

Canonical_SMILES O=C(c1ccc2c(c1)ccc(c2)C(P(=O)(O)O)(F)F)NS(=O)(=O)c1cc(ccc1Cl)[C@@]1(O)NC(=O)c2c1cccc2

InChI 1/C26H18ClF2N2O8PS/c27-21-10-9-17(25(34)20-4-2-1-3-19(20)24(33)30-25)13-22(21)41(38,39)31-23(32)16-6-5-15-12-18(8-7-14(15)11-16)26(28,29)40(35,36)37/h1-13,34H,(H,30,33)(H,31,32)(H2,35,36,37)/f/h30-31,35-36H

InChI_3D 1S/C26H18ClF2N2O8PS/c27-21-10-9-17(25(34)20-4-2-1-3-19(20)24(33)30-25)13-22(21)41(38,39)31-23(32)16-6-5-15-12-18(8-7-14(15)11-16)26(28,29)40(35,36)37/h1-13,34H,(H,30,33)(H,31,32)(H2,35,36,37)/t25-/m0/s1

AuxInfo 1/1/N:1,2,5,7,3,6,4,9,8,10,11,12,13,14,15,17,18,20,16,19,22,21,24,23,25,26,41,37,38,27,28,30,29,34,31,35,36,32,33,39,40/E:(28,29)(35,36,37)(38,39)/F:1,2,5,7,3,6,4,9,8,10,11,12,13,14,15,17,18,20,16,19,22,21,24,23,25,26,41,37,38,27,28,30,29,34,35,36,31,32,33,39,40/E:(28,29)(35,36)(38,39)/CRV:41.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOFFPSClHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;;d4;d8;;;;s4s11;s3s12d14;d5;s6d11;s8d13;d7s16;s9d12;s13;s10d21;s16;s17;s18s19;s20;s23s25;s24;d23;d24;;;;s25;;;s26;s26;s26d31s35s36;s21s28d32d33;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s27;s28;s34;s35;s36;/rC:;0,1.0058,0;11.1503,1.1793,0;10.2645,-1.3264,0;.868,-.4979,0;10.2788,1.6808,0;.868,1.5137,0;4.2064,3.1919,0;11.1318,-1.8339,0;5.0769,3.6945,0;9.4041,.1813,0;12.0094,-.3261,0;5.0739,1.6893,0;10.2676,-.3264,0;11.1401,.1738,0;1.736,-.0013,0;9.4056,1.1818,0;4.2093,2.1918,0;1.736,1.0058,0;12.0043,-1.3337,0;5.9445,2.1919,0;5.9504,3.1971,0;2.6938,-.3126,0;8.5411,1.6843,0;2.6938,1.3168,0;12.8683,-1.8373,0;3.2858,.5022,0;7.6736,1.1869,0;3.0028,-1.2637,0;8.544,2.6843,0;14.2358,-1.4768,0;7.3115,2.554,0;6.3065,.8248,0;1.9822,2.9156,0;13.2287,-3.2048,0;14.5962,-2.8443,0;13.3718,-.9733,0;12.3647,-2.7012,0;13.7323,-2.3408,0;6.809,1.6894,0;6.8164,3.6971,0;-.4327,-.2506,0;-.4337,1.2545,0;11.5844,1.4274,0;9.8304,-1.5744,0;.8677,-.9979,0;10.2795,2.1808,0;.868,2.0137,0;3.773,3.4412,0;11.1296,-2.3339,0;5.0754,4.1945,0;8.9699,-.0667,0;12.4429,-.0768,0;5.0732,1.1893,0;3.7858,.5022,0;7.6721,.6869,0;1.4849,2.9679,0;13.477,-3.6388,0;15.0303,-2.5961,0;

Duplicates CHEMBL103709_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103709_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103709_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103709_s0.sdf

Formula	C₂₆H₁₈ClF₂N₂O₈PS
MW	622.92
InChIKey	MSXBEHMIQSWMCH-ZOTRQKSNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.89
logP	5.5762
PSA	188.29
MR	146.188
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-390.35775
PM7_Total_Energy_ev	-7724.32243
PM7_Electronic_Energy_ev	-65709.70242
PM7_Dipole_Debye	6.07418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	-1.74
PM7_COSMO_Area_square_ang	517.32
PM7_COSMO_Volue_cubic_ang	632.94
PM7_Electron_Affinity_ev	1.74
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-5.624
PM7_Electronigativity_ev	5.624
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	4.071752832131823
OPENEYE_Name	[[6-[[2-chloro-5-[(1~{S})-1-hydroxy-3-oxo-isoindolin-1-yl]phenyl]sulfonylcarbamoyl]-2-naphthyl]-difluoro-methyl]phosphonic acid
SMILES	c1ccc2c(c1)C(=O)NC2(c3ccc(c(c3)S(=O)(=O)NC(=O)c4ccc5cc(ccc5c4)C(F)(F)P(=O)(O)O)Cl)O
Canonical_SMILES	O=C(c1ccc2c(c1)ccc(c2)C(P(=O)(O)O)(F)F)NS(=O)(=O)c1cc(ccc1Cl)[C@@]1(O)NC(=O)c2c1cccc2
InChI	1/C26H18ClF2N2O8PS/c27-21-10-9-17(25(34)20-4-2-1-3-19(20)24(33)30-25)13-22(21)41(38,39)31-23(32)16-6-5-15-12-18(8-7-14(15)11-16)26(28,29)40(35,36)37/h1-13,34H,(H,30,33)(H,31,32)(H2,35,36,37)/f/h30-31,35-36H
InChI_3D	1S/C26H18ClF2N2O8PS/c27-21-10-9-17(25(34)20-4-2-1-3-19(20)24(33)30-25)13-22(21)41(38,39)31-23(32)16-6-5-15-12-18(8-7-14(15)11-16)26(28,29)40(35,36)37/h1-13,34H,(H,30,33)(H,31,32)(H2,35,36,37)/t25-/m0/s1
AuxInfo	1/1/N:1,2,5,7,3,6,4,9,8,10,11,12,13,14,15,17,18,20,16,19,22,21,24,23,25,26,41,37,38,27,28,30,29,34,31,35,36,32,33,39,40/E:(28,29)(35,36,37)(38,39)/F:1,2,5,7,3,6,4,9,8,10,11,12,13,14,15,17,18,20,16,19,22,21,24,23,25,26,41,37,38,27,28,30,29,34,35,36,31,32,33,39,40/E:(28,29)(35,36)(38,39)/CRV:41.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOFFPSClHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;;d4;d8;;;;s4s11;s3s12d14;d5;s6d11;s8d13;d7s16;s9d12;s13;s10d21;s16;s17;s18s19;s20;s23s25;s24;d23;d24;;;;s25;;;s26;s26;s26d31s35s36;s21s28d32d33;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s27;s28;s34;s35;s36;/rC:;0,1.0058,0;11.1503,1.1793,0;10.2645,-1.3264,0;.868,-.4979,0;10.2788,1.6808,0;.868,1.5137,0;4.2064,3.1919,0;11.1318,-1.8339,0;5.0769,3.6945,0;9.4041,.1813,0;12.0094,-.3261,0;5.0739,1.6893,0;10.2676,-.3264,0;11.1401,.1738,0;1.736,-.0013,0;9.4056,1.1818,0;4.2093,2.1918,0;1.736,1.0058,0;12.0043,-1.3337,0;5.9445,2.1919,0;5.9504,3.1971,0;2.6938,-.3126,0;8.5411,1.6843,0;2.6938,1.3168,0;12.8683,-1.8373,0;3.2858,.5022,0;7.6736,1.1869,0;3.0028,-1.2637,0;8.544,2.6843,0;14.2358,-1.4768,0;7.3115,2.554,0;6.3065,.8248,0;1.9822,2.9156,0;13.2287,-3.2048,0;14.5962,-2.8443,0;13.3718,-.9733,0;12.3647,-2.7012,0;13.7323,-2.3408,0;6.809,1.6894,0;6.8164,3.6971,0;-.4327,-.2506,0;-.4337,1.2545,0;11.5844,1.4274,0;9.8304,-1.5744,0;.8677,-.9979,0;10.2795,2.1808,0;.868,2.0137,0;3.773,3.4412,0;11.1296,-2.3339,0;5.0754,4.1945,0;8.9699,-.0667,0;12.4429,-.0768,0;5.0732,1.1893,0;3.7858,.5022,0;7.6721,.6869,0;1.4849,2.9679,0;13.477,-3.6388,0;15.0303,-2.5961,0;
Duplicates	CHEMBL103709_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103709_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103709_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103709_s0.sdf