CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187395 (2529304)

Formula C₄₀H₂₇ClN₆O₅S

MW 739.2

InChIKey GYHNRJOXVKBQQC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 53

Number_Rings 9

Number_Bonds 88

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 9.51

logP 9.9238

PSA 151.59

MR 202.882

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.13744

PM7_Total_Energy_ev -8307.21096

PM7_Electronic_Energy_ev -81667.22431

PM7_Dipole_Debye 3.1043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -1.597

PM7_COSMO_Area_square_ang 693.78

PM7_COSMO_Volue_cubic_ang 813.05

PM7_Electron_Affinity_ev 1.597

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 7.282

PM7_Global_Hardness_ev 3.641

PM7_Global_Softness_ev 0.274649821477616

PM7_Chemical_Potential_ev -5.238

PM7_Electronigativity_ev 5.238

PM7_Back_Donation_Energy_ev -0.91025

PM7_Electrophilicity_ev 3.7677346882724527

OPENEYE_Name 5-[9-[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]carbazol-3-yl]-3-[3,5-dimethoxy-4-[[3-(4-pyridyl)isoxazol-5-yl]methoxy]phenyl]isoxazole

SMILES c1ccc2c(c1)c3cc(ccc3n2c4nc(ns4)c5ccc(cc5)Cl)c6cc(no6)c7cc(c(c(c7)OC)OCc8cc(no8)c9ccncc9)OC

Canonical_SMILES COc1cc(cc(c1OCc1onc(c1)c1ccncc1)OC)c1noc(c1)c1ccc2c(c1)c1ccccc1n2c1snc(n1)c1ccc(cc1)Cl

InChI 1/C40H27ClN6O5S/c1-48-36-18-26(19-37(49-2)38(36)50-22-28-20-31(44-51-28)23-13-15-42-16-14-23)32-21-35(52-45-32)25-9-12-34-30(17-25)29-5-3-4-6-33(29)47(34)40-43-39(46-53-40)24-7-10-27(41)11-8-24/h3-21H,22H2,1-2H3

InChI_3D 1S/C40H27ClN6O5S/c1-48-36-18-26(19-37(49-2)38(36)50-22-28-20-31(44-51-28)23-13-15-42-16-14-23)32-21-35(52-45-32)25-9-12-34-30(17-25)29-5-3-4-6-33(29)47(34)40-43-39(46-53-40)24-7-10-27(41)11-8-24/h3-21H,22H2,1-2H3

AuxInfo 1/0/N:38,39,1,2,3,7,5,6,4,9,10,8,11,12,18,19,13,14,15,17,16,40,24,22,23,25,31,35,20,21,33,32,26,27,34,28,29,30,36,37,53,41,44,43,42,45,46,49,50,51,48,47,52/E:(1,2)(7,8)(10,11)(13,14)(15,16)(18,19)(36,37)(48,49)/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;;;;;;;d11;s12;d3;s13s20;s5d6;s4d13;s11d12;d14s15;d7s20;s8d21;s14;d15;d28s29;s9d10;s16s25;s17s24;d16s23;d17;s22;;;;s35;s18d19;d32;d33;s36d37;d36;s26s27s37;s34s42;s35s43;s28s38;s29s39;s30s40;s37s45;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s38;s38;s38;s39;s39;s39;s40;s40;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;3.1436,5.3819,0;4.547,4.3618,0;.6786,.7423,0;4.2719,.7349,0;3.7346,6.195,0;5.138,5.1749,0;10.7999,-10.0247,0;9.2867,-10.8734,0;3.631,-1.1862,0;6.9317,-4.6297,0;5.2044,-4.7924,0;5.0653,-2.7111,0;8.316,-9.027,0;11.2917,-10.9014,0;9.7784,-11.7501,0;1.9631,-.4291,0;2.9631,-.4326,0;3.5527,4.4695,0;4.6229,-.9863,0;9.8,-10.0151,0;6.0214,-4.2157,0;1.6566,.5296,0;3.2835,.528,0;7.026,-5.6305,0;5.2986,-5.7931,0;6.2099,-6.2173,0;4.7348,6.0956,0;5.9277,-3.2201,0;9.3108,-9.1429,0;5.2851,-1.7356,0;8.1217,-8.0461,0;2.9648,3.6606,0;2.4652,2.122,0;8.7499,-5.4631,0;4.5723,-7.3656,0;7.2127,-7.6295,0;10.7834,-11.7686,0;6.68,-2.559,0;9.7307,-8.2336,0;3.2752,2.7084,0;1.9632,3.662,0;2.4666,1.122,0;6.2807,-1.6372,0;8.992,-7.5527,0;7.9363,-6.0445,0;4.4815,-6.3697,0;6.3036,-7.2129,0;1.6533,2.7064,0;5.3228,6.9045,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;2.6462,5.4336,0;4.7496,3.9047,0;.527,1.2188,0;4.4295,1.2094,0;3.53,6.6513,0;5.6351,5.121,0;11.0547,-9.5945,0;8.7867,-10.8664,0;3.4721,-1.6603,0;7.339,-4.3397,0;4.7501,-4.5834,0;4.6063,-2.9094,0;7.9768,-9.3944,0;11.7916,-10.9062,0;9.5217,-12.1792,0;9.0406,-5.8699,0;8.4592,-5.0563,0;9.1567,-5.1724,0;5.0703,-7.3202,0;4.0744,-7.411,0;4.6177,-7.8635,0;7.0043,-8.0841,0;7.421,-7.175,0;

Duplicates CHEMBL5187395

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187395.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187395.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187395.sdf

Formula	C₄₀H₂₇ClN₆O₅S
MW	739.2
InChIKey	GYHNRJOXVKBQQC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	53
Number_Rings	9
Number_Bonds	88
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	9.51
logP	9.9238
PSA	151.59
MR	202.882
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.13744
PM7_Total_Energy_ev	-8307.21096
PM7_Electronic_Energy_ev	-81667.22431
PM7_Dipole_Debye	3.1043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-1.597
PM7_COSMO_Area_square_ang	693.78
PM7_COSMO_Volue_cubic_ang	813.05
PM7_Electron_Affinity_ev	1.597
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	7.282
PM7_Global_Hardness_ev	3.641
PM7_Global_Softness_ev	0.274649821477616
PM7_Chemical_Potential_ev	-5.238
PM7_Electronigativity_ev	5.238
PM7_Back_Donation_Energy_ev	-0.91025
PM7_Electrophilicity_ev	3.7677346882724527
OPENEYE_Name	5-[9-[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]carbazol-3-yl]-3-[3,5-dimethoxy-4-[[3-(4-pyridyl)isoxazol-5-yl]methoxy]phenyl]isoxazole
SMILES	c1ccc2c(c1)c3cc(ccc3n2c4nc(ns4)c5ccc(cc5)Cl)c6cc(no6)c7cc(c(c(c7)OC)OCc8cc(no8)c9ccncc9)OC
Canonical_SMILES	COc1cc(cc(c1OCc1onc(c1)c1ccncc1)OC)c1noc(c1)c1ccc2c(c1)c1ccccc1n2c1snc(n1)c1ccc(cc1)Cl
InChI	1/C40H27ClN6O5S/c1-48-36-18-26(19-37(49-2)38(36)50-22-28-20-31(44-51-28)23-13-15-42-16-14-23)32-21-35(52-45-32)25-9-12-34-30(17-25)29-5-3-4-6-33(29)47(34)40-43-39(46-53-40)24-7-10-27(41)11-8-24/h3-21H,22H2,1-2H3
InChI_3D	1S/C40H27ClN6O5S/c1-48-36-18-26(19-37(49-2)38(36)50-22-28-20-31(44-51-28)23-13-15-42-16-14-23)32-21-35(52-45-32)25-9-12-34-30(17-25)29-5-3-4-6-33(29)47(34)40-43-39(46-53-40)24-7-10-27(41)11-8-24/h3-21H,22H2,1-2H3
AuxInfo	1/0/N:38,39,1,2,3,7,5,6,4,9,10,8,11,12,18,19,13,14,15,17,16,40,24,22,23,25,31,35,20,21,33,32,26,27,34,28,29,30,36,37,53,41,44,43,42,45,46,49,50,51,48,47,52/E:(1,2)(7,8)(10,11)(13,14)(15,16)(18,19)(36,37)(48,49)/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;;;;;;;d11;s12;d3;s13s20;s5d6;s4d13;s11d12;d14s15;d7s20;s8d21;s14;d15;d28s29;s9d10;s16s25;s17s24;d16s23;d17;s22;;;;s35;s18d19;d32;d33;s36d37;d36;s26s27s37;s34s42;s35s43;s28s38;s29s39;s30s40;s37s45;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s38;s38;s38;s39;s39;s39;s40;s40;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;3.1436,5.3819,0;4.547,4.3618,0;.6786,.7423,0;4.2719,.7349,0;3.7346,6.195,0;5.138,5.1749,0;10.7999,-10.0247,0;9.2867,-10.8734,0;3.631,-1.1862,0;6.9317,-4.6297,0;5.2044,-4.7924,0;5.0653,-2.7111,0;8.316,-9.027,0;11.2917,-10.9014,0;9.7784,-11.7501,0;1.9631,-.4291,0;2.9631,-.4326,0;3.5527,4.4695,0;4.6229,-.9863,0;9.8,-10.0151,0;6.0214,-4.2157,0;1.6566,.5296,0;3.2835,.528,0;7.026,-5.6305,0;5.2986,-5.7931,0;6.2099,-6.2173,0;4.7348,6.0956,0;5.9277,-3.2201,0;9.3108,-9.1429,0;5.2851,-1.7356,0;8.1217,-8.0461,0;2.9648,3.6606,0;2.4652,2.122,0;8.7499,-5.4631,0;4.5723,-7.3656,0;7.2127,-7.6295,0;10.7834,-11.7686,0;6.68,-2.559,0;9.7307,-8.2336,0;3.2752,2.7084,0;1.9632,3.662,0;2.4666,1.122,0;6.2807,-1.6372,0;8.992,-7.5527,0;7.9363,-6.0445,0;4.4815,-6.3697,0;6.3036,-7.2129,0;1.6533,2.7064,0;5.3228,6.9045,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;2.6462,5.4336,0;4.7496,3.9047,0;.527,1.2188,0;4.4295,1.2094,0;3.53,6.6513,0;5.6351,5.121,0;11.0547,-9.5945,0;8.7867,-10.8664,0;3.4721,-1.6603,0;7.339,-4.3397,0;4.7501,-4.5834,0;4.6063,-2.9094,0;7.9768,-9.3944,0;11.7916,-10.9062,0;9.5217,-12.1792,0;9.0406,-5.8699,0;8.4592,-5.0563,0;9.1567,-5.1724,0;5.0703,-7.3202,0;4.0744,-7.411,0;4.6177,-7.8635,0;7.0043,-8.0841,0;7.421,-7.175,0;
Duplicates	CHEMBL5187395
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187395.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187395.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187395.sdf