CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188536 (2530522)

Formula C₂₉H₂₇F₃N₁₀O₂S₂

MW 668.72

InChIKey HWJHGMURRPTFOV-WWXRYIHZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.35

logP 5.4516

PSA 199.33

MR 171.202

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.21617

PM7_Total_Energy_ev -8125.89111

PM7_Electronic_Energy_ev -69445.60255

PM7_Dipole_Debye 13.97609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -1.732

PM7_COSMO_Area_square_ang 637.52

PM7_COSMO_Volue_cubic_ang 731.42

PM7_Electron_Affinity_ev 1.732

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 6.78

PM7_Global_Hardness_ev 3.39

PM7_Global_Softness_ev 0.2949852507374631

PM7_Chemical_Potential_ev -5.122

PM7_Electronigativity_ev 5.122

PM7_Back_Donation_Energy_ev -0.8475

PM7_Electrophilicity_ev 3.8694519174041297

OPENEYE_Name ~{N}-[5-[4-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]amino]-1-piperidyl]-1,3,4-thiadiazol-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide

SMILES c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)c5ccn(n5)Cc6ccc(cc6)C(F)(F)F

Canonical_SMILES O=C(Nc1nnc(s1)NC1CCN(CC1)c1nnc(s1)NC(=O)c1ccn(n1)Cc1ccc(cc1)C(F)(F)F)Cc1ccccc1

InChI 1/C29H27F3N10O2S2/c30-29(31,32)20-8-6-19(7-9-20)17-42-15-12-22(40-42)24(44)35-27-38-39-28(46-27)41-13-10-21(11-14-41)33-25-36-37-26(45-25)34-23(43)16-18-4-2-1-3-5-18/h1-9,12,15,21H,10-11,13-14,16-17H2,(H,33,36)(H,34,37,43)(H,35,38,44)/f/h33-35H

InChI_3D 1S/C29H27F3N10O2S2/c30-29(31,32)20-8-6-19(7-9-20)17-42-15-12-22(40-42)24(44)35-27-38-39-28(46-27)41-13-10-21(11-14-41)33-25-36-37-26(45-25)34-23(43)16-18-4-2-1-3-5-18/h1-9,12,15,21H,10-11,13-14,16-17H2,(H,33,36)(H,34,37,43)(H,35,38,44)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,22,23,10,24,25,11,27,28,12,13,14,26,15,21,20,19,18,17,16,29,42,43,44,39,38,37,34,33,32,31,30,36,35,41,40,46,45/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(30,31,32)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;d4s5;s6d7;s8d9;s10;;;;;s15;;;;s22;s23;s22s23;s12s21;s13;s14;d15;d16;d17s31;d18;d19s33;s11s28s30;s16s24s25;s17s20;s18s21;s19s26;d20;d21;s29;s29;s29;s16s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;s37;s38;s39;/rC:3.0592,-8.9645,0;2.0888,-8.7227,0;3.7579,-8.2491,0;1.8144,-7.7557,0;3.4835,-7.2821,0;.8935,11.1233,0;2.6285,11.1233,0;.8935,12.1285,0;2.6285,12.1285,0;2.2626,7.0834,0;2.5707,8.0363,0;2.5104,-7.0305,0;1.761,10.6258,0;1.761,12.6362,0;1.2626,7.0846,0;0,3.0104,0;.4984,4.5516,0;.7219,-3.8998,0;.7807,-2.281,0;.6763,6.2745,0;1.9645,-5.1064,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.2374,-6.0684,0;1.761,9.6258,0;1.761,13.6362,0;.9489,8.0345,0;-.8097,3.5999,0;-.5015,4.5528,0;-.218,-3.5536,0;-.1816,-2.5528,0;1.761,8.6258,0;0,2.0104,0;1.0847,5.3617,0;.9949,-4.8618,0;1.1236,-1.3417,0;-.3184,6.3772,0;2.6611,-4.389,0;.761,13.6362,0;2.761,13.6362,0;1.761,14.6362,0;.8121,3.6017,0;1.3418,-3.1092,0;3.1956,-9.4455,0;1.741,-9.0819,0;4.2426,-8.3721,0;1.3293,-7.6348,0;3.8329,-6.9244,0;.4609,10.8727,0;3.0612,10.8727,0;.4598,12.3772,0;3.0623,12.3772,0;2.5565,6.6789,0;3.0462,8.1909,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.7564,-6.2049,0;2.7184,-5.9319,0;2.261,9.6258,0;1.261,9.6258,0;1.5821,5.3103,0;.6465,-5.2205,0;1.6161,-1.2553,0;

Duplicates CHEMBL5188536

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188536.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188536.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188536.sdf

Formula	C₂₉H₂₇F₃N₁₀O₂S₂
MW	668.72
InChIKey	HWJHGMURRPTFOV-WWXRYIHZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.35
logP	5.4516
PSA	199.33
MR	171.202
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.21617
PM7_Total_Energy_ev	-8125.89111
PM7_Electronic_Energy_ev	-69445.60255
PM7_Dipole_Debye	13.97609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-1.732
PM7_COSMO_Area_square_ang	637.52
PM7_COSMO_Volue_cubic_ang	731.42
PM7_Electron_Affinity_ev	1.732
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	6.78
PM7_Global_Hardness_ev	3.39
PM7_Global_Softness_ev	0.2949852507374631
PM7_Chemical_Potential_ev	-5.122
PM7_Electronigativity_ev	5.122
PM7_Back_Donation_Energy_ev	-0.8475
PM7_Electrophilicity_ev	3.8694519174041297
OPENEYE_Name	~{N}-[5-[4-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]amino]-1-piperidyl]-1,3,4-thiadiazol-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
SMILES	c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)c5ccn(n5)Cc6ccc(cc6)C(F)(F)F
Canonical_SMILES	O=C(Nc1nnc(s1)NC1CCN(CC1)c1nnc(s1)NC(=O)c1ccn(n1)Cc1ccc(cc1)C(F)(F)F)Cc1ccccc1
InChI	1/C29H27F3N10O2S2/c30-29(31,32)20-8-6-19(7-9-20)17-42-15-12-22(40-42)24(44)35-27-38-39-28(46-27)41-13-10-21(11-14-41)33-25-36-37-26(45-25)34-23(43)16-18-4-2-1-3-5-18/h1-9,12,15,21H,10-11,13-14,16-17H2,(H,33,36)(H,34,37,43)(H,35,38,44)/f/h33-35H
InChI_3D	1S/C29H27F3N10O2S2/c30-29(31,32)20-8-6-19(7-9-20)17-42-15-12-22(40-42)24(44)35-27-38-39-28(46-27)41-13-10-21(11-14-41)33-25-36-37-26(45-25)34-23(43)16-18-4-2-1-3-5-18/h1-9,12,15,21H,10-11,13-14,16-17H2,(H,33,36)(H,34,37,43)(H,35,38,44)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,22,23,10,24,25,11,27,28,12,13,14,26,15,21,20,19,18,17,16,29,42,43,44,39,38,37,34,33,32,31,30,36,35,41,40,46,45/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(30,31,32)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;d4s5;s6d7;s8d9;s10;;;;;s15;;;;s22;s23;s22s23;s12s21;s13;s14;d15;d16;d17s31;d18;d19s33;s11s28s30;s16s24s25;s17s20;s18s21;s19s26;d20;d21;s29;s29;s29;s16s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;s37;s38;s39;/rC:3.0592,-8.9645,0;2.0888,-8.7227,0;3.7579,-8.2491,0;1.8144,-7.7557,0;3.4835,-7.2821,0;.8935,11.1233,0;2.6285,11.1233,0;.8935,12.1285,0;2.6285,12.1285,0;2.2626,7.0834,0;2.5707,8.0363,0;2.5104,-7.0305,0;1.761,10.6258,0;1.761,12.6362,0;1.2626,7.0846,0;0,3.0104,0;.4984,4.5516,0;.7219,-3.8998,0;.7807,-2.281,0;.6763,6.2745,0;1.9645,-5.1064,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.2374,-6.0684,0;1.761,9.6258,0;1.761,13.6362,0;.9489,8.0345,0;-.8097,3.5999,0;-.5015,4.5528,0;-.218,-3.5536,0;-.1816,-2.5528,0;1.761,8.6258,0;0,2.0104,0;1.0847,5.3617,0;.9949,-4.8618,0;1.1236,-1.3417,0;-.3184,6.3772,0;2.6611,-4.389,0;.761,13.6362,0;2.761,13.6362,0;1.761,14.6362,0;.8121,3.6017,0;1.3418,-3.1092,0;3.1956,-9.4455,0;1.741,-9.0819,0;4.2426,-8.3721,0;1.3293,-7.6348,0;3.8329,-6.9244,0;.4609,10.8727,0;3.0612,10.8727,0;.4598,12.3772,0;3.0623,12.3772,0;2.5565,6.6789,0;3.0462,8.1909,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.7564,-6.2049,0;2.7184,-5.9319,0;2.261,9.6258,0;1.261,9.6258,0;1.5821,5.3103,0;.6465,-5.2205,0;1.6161,-1.2553,0;
Duplicates	CHEMBL5188536
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188536.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188536.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188536.sdf