CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100320_s0_p0 (342)

Formula C₂₈H₄₁FN₈O₄S

MW 604.74

InChIKey CFOZOOXNCIABHM-FDWPTTEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 84

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 12

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 2.29

logP 5.0224

PSA 219.43

MR 159.768

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.46657

PM7_Total_Energy_ev -7306.48614

PM7_Electronic_Energy_ev -75488.30967

PM7_Dipole_Debye 6.03121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -1.64

PM7_COSMO_Area_square_ang 596

PM7_COSMO_Volue_cubic_ang 750.56

PM7_Electron_Affinity_ev 1.64

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 7.171

PM7_Global_Hardness_ev 3.5855

PM7_Global_Softness_ev 0.2789011295495747

PM7_Chemical_Potential_ev -5.2255

PM7_Electronigativity_ev 5.2255

PM7_Back_Donation_Energy_ev -0.896375

PM7_Electrophilicity_ev 3.807816239018268

OPENEYE_Name (2~{S})-2-[(4-fluorophenyl)methylcarbamoylamino]-~{N}-[(1~{S})-1-[[(1~{S})-4-guanidino-1-(thiazole-2-carbonyl)butyl]carbamoyl]-2-methyl-propyl]-4-methyl-pentanamide

SMILES c1cc(ccc1CNC(=O)NC(C(=O)NC(C(=O)NC(C(=O)c2nccs2)CCCNC(=N)N)C(C)C)CC(C)C)F

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)c1nccs1)CCCNC(=N)N)C(C)C)NC(=O)NCc1ccc(cc1)F)C

InChI 1/C28H41FN8O4S/c1-16(2)14-21(36-28(41)34-15-18-7-9-19(29)10-8-18)24(39)37-22(17(3)4)25(40)35-20(6-5-11-33-27(30)31)23(38)26-32-12-13-42-26/h7-10,12-13,16-17,20-22H,5-6,11,14-15H2,1-4H3,(H,35,40)(H,37,39)(H4,30,31,33)(H2,34,36,41)/f/h30,33-37H,31H2

InChI_3D 1S/C28H41FN8O4S/c1-16(2)14-21(36-28(41)34-15-18-7-9-19(29)10-8-18)24(39)37-22(17(3)4)25(40)35-20(6-5-11-33-27(30)31)23(38)26-32-12-13-42-26/h7-10,12-13,16-17,20-22H,5-6,11,14-15H2,1-4H3,(H,35,40)(H,37,39)(H4,30,31,33)(H2,34,36,41)/t20-,21-,22-/m0/s1

AuxInfo 1/1/N:15,16,17,18,20,21,1,2,3,4,23,5,6,22,19,27,28,7,8,24,26,25,10,12,11,9,13,14,41,30,31,29,34,35,32,36,33,37,39,38,40,42/E:(1,2)(3,4)(7,8)(9,10)(30,31)/F:m/E:(1,2)(3,4)(7,8)(9,10)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s9;;;;;;;;;s7;;s20;;s20;s10s21;s11;s12s22;s15s16s22;s17s18s25;s5d9;w13;s13;s11s24;s12s25;s13s23;s14s19;s14s26;d10;d11;d12;d14;s8;s6s9;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s30;s31;s31;s32;s33;s34;s35;s36;/rC:10.7841,.0945,0;11.3181,-1.5563,0;11.7406,.4038,0;12.2745,-1.247,0;;-.3065,.9519,0;10.5778,-.884,0;12.4906,-.2653,0;1.3131,.9519,0;2.9782,1.4905,0;5.4141,.458,0;6.909,.2752,0;1.3477,-3.1001,0;7.9326,-.8294,0;5.6409,-2.6217,0;4.2285,-2.6938,0;4.8547,2.6229,0;6.0418,3.3916,0;9.6263,-1.1918,0;2.3802,-.6642,0;3.0503,.0781,0;5.5687,-1.2093,0;1.7101,-1.4064,0;3.7204,.8204,0;5.6234,1.4359,0;6.2389,-.4671,0;4.8986,-1.9516,0;5.8326,2.4137,0;1.0014,0,0;2.3256,-3.3093,0;.6776,-3.8424,0;4.4627,.1502,0;6.6012,1.2267,0;1.04,-2.1487,0;8.6748,-1.4995,0;6.9811,-1.1372,0;3.1874,2.4683,0;6.1564,-.2121,0;7.8868,.066,0;8.1418,.1484,0;13.4421,.0424,0;.5007,1.5426,0;10.4125,.429,0;11.2128,-2.0451,0;11.8437,.8931,0;12.6447,-1.5831,0;-.2944,-.4041,0;-.7821,1.1062,0;5.9759,-2.2506,0;5.3058,-2.9928,0;6.012,-2.9568,0;4.5996,-3.0289,0;3.8574,-2.3588,0;3.8935,-3.065,0;4.9593,3.1119,0;4.7501,2.134,0;4.3658,2.7275,0;6.5307,3.287,0;5.5528,3.4962,0;6.1464,3.8805,0;9.7802,-1.6675,0;9.4724,-.7161,0;2.7513,-.9992,0;2.0091,-.3291,0;2.6792,.4132,0;3.4214,-.257,0;5.9399,-1.5444,0;5.1976,-.8743,0;2.0812,-1.7415,0;1.3389,-1.0714,0;4.0555,1.1915,0;5.1344,1.5405,0;5.8677,-.132,0;4.5275,-1.6165,0;6.3215,2.3091,0;2.6606,-2.9382,0;.8315,-4.3181,0;.1887,-3.7378,0;4.3581,-.3387,0;6.9363,1.5978,0;.551,-2.0441,0;8.5702,-1.9885,0;6.8765,-1.6261,0;

Duplicates CHEMBL100320_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100320_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100320_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100320_s0_p0.sdf

Formula	C₂₈H₄₁FN₈O₄S
MW	604.74
InChIKey	CFOZOOXNCIABHM-FDWPTTEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	84
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	12
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	2.29
logP	5.0224
PSA	219.43
MR	159.768
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.46657
PM7_Total_Energy_ev	-7306.48614
PM7_Electronic_Energy_ev	-75488.30967
PM7_Dipole_Debye	6.03121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-1.64
PM7_COSMO_Area_square_ang	596
PM7_COSMO_Volue_cubic_ang	750.56
PM7_Electron_Affinity_ev	1.64
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	7.171
PM7_Global_Hardness_ev	3.5855
PM7_Global_Softness_ev	0.2789011295495747
PM7_Chemical_Potential_ev	-5.2255
PM7_Electronigativity_ev	5.2255
PM7_Back_Donation_Energy_ev	-0.896375
PM7_Electrophilicity_ev	3.807816239018268
OPENEYE_Name	(2~{S})-2-[(4-fluorophenyl)methylcarbamoylamino]-~{N}-[(1~{S})-1-[[(1~{S})-4-guanidino-1-(thiazole-2-carbonyl)butyl]carbamoyl]-2-methyl-propyl]-4-methyl-pentanamide
SMILES	c1cc(ccc1CNC(=O)NC(C(=O)NC(C(=O)NC(C(=O)c2nccs2)CCCNC(=N)N)C(C)C)CC(C)C)F
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)c1nccs1)CCCNC(=N)N)C(C)C)NC(=O)NCc1ccc(cc1)F)C
InChI	1/C28H41FN8O4S/c1-16(2)14-21(36-28(41)34-15-18-7-9-19(29)10-8-18)24(39)37-22(17(3)4)25(40)35-20(6-5-11-33-27(30)31)23(38)26-32-12-13-42-26/h7-10,12-13,16-17,20-22H,5-6,11,14-15H2,1-4H3,(H,35,40)(H,37,39)(H4,30,31,33)(H2,34,36,41)/f/h30,33-37H,31H2
InChI_3D	1S/C28H41FN8O4S/c1-16(2)14-21(36-28(41)34-15-18-7-9-19(29)10-8-18)24(39)37-22(17(3)4)25(40)35-20(6-5-11-33-27(30)31)23(38)26-32-12-13-42-26/h7-10,12-13,16-17,20-22H,5-6,11,14-15H2,1-4H3,(H,35,40)(H,37,39)(H4,30,31,33)(H2,34,36,41)/t20-,21-,22-/m0/s1
AuxInfo	1/1/N:15,16,17,18,20,21,1,2,3,4,23,5,6,22,19,27,28,7,8,24,26,25,10,12,11,9,13,14,41,30,31,29,34,35,32,36,33,37,39,38,40,42/E:(1,2)(3,4)(7,8)(9,10)(30,31)/F:m/E:(1,2)(3,4)(7,8)(9,10)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s9;;;;;;;;;s7;;s20;;s20;s10s21;s11;s12s22;s15s16s22;s17s18s25;s5d9;w13;s13;s11s24;s12s25;s13s23;s14s19;s14s26;d10;d11;d12;d14;s8;s6s9;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s30;s31;s31;s32;s33;s34;s35;s36;/rC:10.7841,.0945,0;11.3181,-1.5563,0;11.7406,.4038,0;12.2745,-1.247,0;;-.3065,.9519,0;10.5778,-.884,0;12.4906,-.2653,0;1.3131,.9519,0;2.9782,1.4905,0;5.4141,.458,0;6.909,.2752,0;1.3477,-3.1001,0;7.9326,-.8294,0;5.6409,-2.6217,0;4.2285,-2.6938,0;4.8547,2.6229,0;6.0418,3.3916,0;9.6263,-1.1918,0;2.3802,-.6642,0;3.0503,.0781,0;5.5687,-1.2093,0;1.7101,-1.4064,0;3.7204,.8204,0;5.6234,1.4359,0;6.2389,-.4671,0;4.8986,-1.9516,0;5.8326,2.4137,0;1.0014,0,0;2.3256,-3.3093,0;.6776,-3.8424,0;4.4627,.1502,0;6.6012,1.2267,0;1.04,-2.1487,0;8.6748,-1.4995,0;6.9811,-1.1372,0;3.1874,2.4683,0;6.1564,-.2121,0;7.8868,.066,0;8.1418,.1484,0;13.4421,.0424,0;.5007,1.5426,0;10.4125,.429,0;11.2128,-2.0451,0;11.8437,.8931,0;12.6447,-1.5831,0;-.2944,-.4041,0;-.7821,1.1062,0;5.9759,-2.2506,0;5.3058,-2.9928,0;6.012,-2.9568,0;4.5996,-3.0289,0;3.8574,-2.3588,0;3.8935,-3.065,0;4.9593,3.1119,0;4.7501,2.134,0;4.3658,2.7275,0;6.5307,3.287,0;5.5528,3.4962,0;6.1464,3.8805,0;9.7802,-1.6675,0;9.4724,-.7161,0;2.7513,-.9992,0;2.0091,-.3291,0;2.6792,.4132,0;3.4214,-.257,0;5.9399,-1.5444,0;5.1976,-.8743,0;2.0812,-1.7415,0;1.3389,-1.0714,0;4.0555,1.1915,0;5.1344,1.5405,0;5.8677,-.132,0;4.5275,-1.6165,0;6.3215,2.3091,0;2.6606,-2.9382,0;.8315,-4.3181,0;.1887,-3.7378,0;4.3581,-.3387,0;6.9363,1.5978,0;.551,-2.0441,0;8.5702,-1.9885,0;6.8765,-1.6261,0;
Duplicates	CHEMBL100320_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100320_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100320_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100320_s0_p0.sdf