CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108448_p0_t0 (9039)

Formula C₃₂H₃₂F₆N₄O₂S

MW 650.69

InChIKey OBQDMMSVYONKRG-SMDVTQBZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.11

logP 6.6893

PSA 103.81

MR 165.672

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.94739

PM7_Total_Energy_ev -8669.42466

PM7_Electronic_Energy_ev -87756.34784

PM7_Dipole_Debye 4.73811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -1.206

PM7_COSMO_Area_square_ang 536.53

PM7_COSMO_Volue_cubic_ang 754.22

PM7_Electron_Affinity_ev 1.206

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -5.037

PM7_Electronigativity_ev 5.037

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 3.311324588880188

OPENEYE_Name (1~{Z},2~{S})-2-[[(1~{S})-1-benzyl-2-[benzyl(methyl)amino]-2-oxo-ethyl]carbamoyl]-~{N}-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboximidothioic acid

SMILES c1ccc(cc1)CC(C(=O)N(C)Cc2ccccc2)NC(=O)C3CCCN3C(=NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F)S

Canonical_SMILES O=C([C@@H]1CCCN1/C(=N/Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)/S)N[C@H](C(=O)N(Cc1ccccc1)C)Cc1ccccc1

InChI 1/C32H32F6N4O2S/c1-41(20-22-11-6-3-7-12-22)29(44)26(17-21-9-4-2-5-10-21)40-28(43)27-13-8-14-42(27)30(45)39-19-23-15-24(31(33,34)35)18-25(16-23)32(36,37)38/h2-7,9-12,15-16,18,26-27H,8,13-14,17,19-20H2,1H3,(H,39,45)(H,40,43)/f/h40,45H

InChI_3D 1S/C32H32F6N4O2S/c1-41(20-22-11-6-3-7-12-22)29(44)26(17-21-9-4-2-5-10-21)40-28(43)27-13-8-14-42(27)30(45)39-19-23-15-24(31(33,34)35)18-25(16-23)32(36,37)38/h2-7,9-12,15-16,18,26-27H,8,13-14,17,19-20H2,1H3,(H,39,45)(H,40,43)/t26-,27-/m0/s1

AuxInfo 1/1/N:26,1,2,3,4,5,6,22,7,8,9,10,23,24,11,12,27,13,28,29,14,15,16,17,18,30,25,19,20,21,31,32,39,40,41,42,43,44,33,35,36,34,37,38,45/E:(4,5)(6,7)(9,10)(11,12)(15,16)(24,25)(31,32)(33,34,35,36,37,38)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d7s8;d9s10;d11s12;s11d13;d12s13;;;;;s22;s22;s19s23;;s14;s16;s15;s20s27;s17;s18;w21s28;s21s24s25;s19s30;s20s26s29;d19;d20;s31;s31;s31;s32;s32;s32;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s45;/rC:6.7885,2.9512,0;5.9166,-2.5583,0;5.9245,3.4546,0;6.7904,1.9511,0;5.9206,-1.5583,0;5.0515,-3.0599,0;5.0534,2.9529,0;5.9193,1.4495,0;5.0506,-1.0548,0;4.1815,-2.5564,0;2.2249,6.2965,0;.4898,6.2965,0;1.3571,7.7991,0;5.0464,1.9478,0;4.1767,-1.5512,0;1.3603,5.7939,0;2.2277,7.2965,0;.4838,7.3016,0;1.8142,1.8173,0;2.4467,.4506,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5791,-1.0485,0;4.1799,1.4487,0;1.3619,4.7939,0;3.3112,-1.0503,0;3.3133,.9497,0;3.0944,7.7954,0;-.3823,7.8015,0;1.3634,3.7939,0;.5008,1.5426,0;2.8142,1.8162,0;2.4457,-.5494,0;1.3151,2.6838,0;1.5812,.9515,0;2.5956,8.6621,0;3.5932,6.9286,0;3.9611,8.2942,0;-.8822,6.9354,0;.1176,8.6676,0;-1.2484,8.3014,0;-.3687,3.7913,0;7.2218,3.2007,0;6.3494,-2.8088,0;5.9257,3.9546,0;7.2235,1.7013,0;6.3543,-1.3094,0;5.0517,-3.5599,0;4.6214,3.2047,0;5.9203,.9495,0;5.0526,-.5548,0;3.749,-2.8072,0;2.6579,6.0465,0;.0575,6.0451,0;1.3586,8.2991,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.3296,-.6152,0;1.8287,-1.4818,0;1.1458,-1.298,0;3.9303,1.882,0;4.4294,1.0155,0;1.8619,4.7947,0;.8619,4.7932,0;3.5616,-.6176,0;3.0607,-1.4831,0;3.5628,.5164,0;3.0647,2.249,0;-.8013,3.5406,0;

Duplicates CHEMBL108448_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108448_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108448_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108448_p0_t0.sdf

Formula	C₃₂H₃₂F₆N₄O₂S
MW	650.69
InChIKey	OBQDMMSVYONKRG-SMDVTQBZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.11
logP	6.6893
PSA	103.81
MR	165.672
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.94739
PM7_Total_Energy_ev	-8669.42466
PM7_Electronic_Energy_ev	-87756.34784
PM7_Dipole_Debye	4.73811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-1.206
PM7_COSMO_Area_square_ang	536.53
PM7_COSMO_Volue_cubic_ang	754.22
PM7_Electron_Affinity_ev	1.206
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-5.037
PM7_Electronigativity_ev	5.037
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	3.311324588880188
OPENEYE_Name	(1~{Z},2~{S})-2-[[(1~{S})-1-benzyl-2-[benzyl(methyl)amino]-2-oxo-ethyl]carbamoyl]-~{N}-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboximidothioic acid
SMILES	c1ccc(cc1)CC(C(=O)N(C)Cc2ccccc2)NC(=O)C3CCCN3C(=NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F)S
Canonical_SMILES	O=C([C@@H]1CCCN1/C(=N/Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)/S)N[C@H](C(=O)N(Cc1ccccc1)C)Cc1ccccc1
InChI	1/C32H32F6N4O2S/c1-41(20-22-11-6-3-7-12-22)29(44)26(17-21-9-4-2-5-10-21)40-28(43)27-13-8-14-42(27)30(45)39-19-23-15-24(31(33,34)35)18-25(16-23)32(36,37)38/h2-7,9-12,15-16,18,26-27H,8,13-14,17,19-20H2,1H3,(H,39,45)(H,40,43)/f/h40,45H
InChI_3D	1S/C32H32F6N4O2S/c1-41(20-22-11-6-3-7-12-22)29(44)26(17-21-9-4-2-5-10-21)40-28(43)27-13-8-14-42(27)30(45)39-19-23-15-24(31(33,34)35)18-25(16-23)32(36,37)38/h2-7,9-12,15-16,18,26-27H,8,13-14,17,19-20H2,1H3,(H,39,45)(H,40,43)/t26-,27-/m0/s1
AuxInfo	1/1/N:26,1,2,3,4,5,6,22,7,8,9,10,23,24,11,12,27,13,28,29,14,15,16,17,18,30,25,19,20,21,31,32,39,40,41,42,43,44,33,35,36,34,37,38,45/E:(4,5)(6,7)(9,10)(11,12)(15,16)(24,25)(31,32)(33,34,35,36,37,38)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d7s8;d9s10;d11s12;s11d13;d12s13;;;;;s22;s22;s19s23;;s14;s16;s15;s20s27;s17;s18;w21s28;s21s24s25;s19s30;s20s26s29;d19;d20;s31;s31;s31;s32;s32;s32;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s45;/rC:6.7885,2.9512,0;5.9166,-2.5583,0;5.9245,3.4546,0;6.7904,1.9511,0;5.9206,-1.5583,0;5.0515,-3.0599,0;5.0534,2.9529,0;5.9193,1.4495,0;5.0506,-1.0548,0;4.1815,-2.5564,0;2.2249,6.2965,0;.4898,6.2965,0;1.3571,7.7991,0;5.0464,1.9478,0;4.1767,-1.5512,0;1.3603,5.7939,0;2.2277,7.2965,0;.4838,7.3016,0;1.8142,1.8173,0;2.4467,.4506,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5791,-1.0485,0;4.1799,1.4487,0;1.3619,4.7939,0;3.3112,-1.0503,0;3.3133,.9497,0;3.0944,7.7954,0;-.3823,7.8015,0;1.3634,3.7939,0;.5008,1.5426,0;2.8142,1.8162,0;2.4457,-.5494,0;1.3151,2.6838,0;1.5812,.9515,0;2.5956,8.6621,0;3.5932,6.9286,0;3.9611,8.2942,0;-.8822,6.9354,0;.1176,8.6676,0;-1.2484,8.3014,0;-.3687,3.7913,0;7.2218,3.2007,0;6.3494,-2.8088,0;5.9257,3.9546,0;7.2235,1.7013,0;6.3543,-1.3094,0;5.0517,-3.5599,0;4.6214,3.2047,0;5.9203,.9495,0;5.0526,-.5548,0;3.749,-2.8072,0;2.6579,6.0465,0;.0575,6.0451,0;1.3586,8.2991,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.3296,-.6152,0;1.8287,-1.4818,0;1.1458,-1.298,0;3.9303,1.882,0;4.4294,1.0155,0;1.8619,4.7947,0;.8619,4.7932,0;3.5616,-.6176,0;3.0607,-1.4831,0;3.5628,.5164,0;3.0647,2.249,0;-.8013,3.5406,0;
Duplicates	CHEMBL108448_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108448_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108448_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108448_p0_t0.sdf