CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107762_s0_p0 (8300)

Formula C₂₆H₃₂FN₇O₄S

MW 557.64

InChIKey SXFCNSXJKMQFFK-XWTYFQQPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.1

logP 2.5052

PSA 189.82

MR 150.754

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.65873

PM7_Total_Energy_ev -6752.08715

PM7_Electronic_Energy_ev -63634.50125

PM7_Dipole_Debye 6.00051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -1.553

PM7_COSMO_Area_square_ang 552.6

PM7_COSMO_Volue_cubic_ang 648.67

PM7_Electron_Affinity_ev 1.553

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 7.257

PM7_Global_Hardness_ev 3.6285

PM7_Global_Softness_ev 0.27559597629874605

PM7_Chemical_Potential_ev -5.1815

PM7_Electronigativity_ev 5.1815

PM7_Back_Donation_Energy_ev -0.907125

PM7_Electrophilicity_ev 3.699592428000551

OPENEYE_Name (6~{S},8~{a}~{S})-2-[3-(2-fluorophenyl)propanoyl]-~{N}-[(1~{R})-4-guanidino-1-(thiazole-2-carbonyl)butyl]-4-oxo-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide

SMILES c1ccc(c(c1)CCC(=O)N2CC(=O)N3C(CCC3C2)C(=O)NC(C(=O)c4nccs4)CCCNC(=N)N)F

Canonical_SMILES NC(=N)NCCC[C@H](C(=O)c1nccs1)NC(=O)[C@@H]1CC[C@@H]2N1C(=O)CN(C2)C(=O)CCc1ccccc1F

InChI 1/C26H32FN7O4S/c27-18-5-2-1-4-16(18)7-10-21(35)33-14-17-8-9-20(34(17)22(36)15-33)24(38)32-19(6-3-11-31-26(28)29)23(37)25-30-12-13-39-25/h1-2,4-5,12-13,17,19-20H,3,6-11,14-15H2,(H,32,38)(H4,28,29,31)/f/h28,31-32H,29H2

InChI_3D 1S/C26H32FN7O4S/c27-18-5-2-1-4-16(18)7-10-21(35)33-14-17-8-9-20(34(17)22(36)15-33)24(38)32-19(6-3-11-31-26(28)29)23(37)25-30-12-13-39-25/h1-2,4-5,12-13,17,19-20H,3,6-11,14-15H2,(H,32,38)(H4,28,29,31)/t17-,19+,20-/m0/s1

AuxInfo 1/1/N:1,2,23,3,4,24,21,17,16,22,25,5,6,18,15,7,20,8,26,19,13,10,11,12,9,14,38,28,31,27,33,32,30,29,37,34,35,36,39/E:(28,29)/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;;s9;;;;s10;;s16;;s12s16;s17s18;s7;s13s21;;s23;s23;s11s24;s5d9;w14;s10s19s20;s13s15s18;s14;s12s26;s14s25;d10;d11;d12;d13;s8;s6s9;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s31;s31;s32;s33;/rC:-1.7526,6.0008,0;-.891,6.5084,0;-1.7497,5.0008,0;-.0175,6.0109,0;7.1355,-4.0554,0;7.1342,-3.0553,0;-.8762,4.5033,0;-.0057,5.0058,0;5.5932,-3.5537,0;.868,-.4979,0;3.8432,-3.5537,0;4.2093,-1.1877,0;-.8675,1.5033,0;-.121,-5.6875,0;;3.2858,.5022,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;-.8733,3.5033,0;-.8704,2.5033,0;1.6111,-3.6876,0;2.4772,-3.1876,0;.7451,-4.1875,0;3.3432,-2.6876,0;6.1827,-4.3635,0;-.987,-6.1875,0;1.736,-.0013,0;0,1.0058,0;.745,-6.1875,0;4.2093,-2.1877,0;-.1209,-4.6875,0;.8674,-1.4979,0;3.3432,-4.4197,0;5.0754,-.6877,0;-1.732,1.0008,0;.8632,4.5109,0;6.1844,-2.7417,0;-2.1871,6.2482,0;-.8946,7.0084,0;-2.1816,4.7488,0;.4133,6.2647,0;7.54,-4.3493,0;7.5392,-2.7622,0;-.1701,-.4702,0;-.4925,.0864,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;.5459,1.8961,0;1.1901,1.8961,0;2.4904,-.7694,0;1.3023,.7571,0;-.3733,3.5047,0;-1.3733,3.5018,0;-1.3704,2.5018,0;-.3704,2.5047,0;1.8611,-4.1206,0;1.3612,-3.2545,0;2.2272,-2.7546,0;2.7272,-3.6206,0;.9951,-4.6206,0;.4951,-3.7545,0;3.0932,-2.2546,0;-1.42,-5.9375,0;.745,-6.6875,0;1.1781,-5.9375,0;4.6423,-2.4377,0;-.5539,-4.4375,0;

Duplicates CHEMBL107762_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107762_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107762_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107762_s0_p0.sdf

Formula	C₂₆H₃₂FN₇O₄S
MW	557.64
InChIKey	SXFCNSXJKMQFFK-XWTYFQQPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.1
logP	2.5052
PSA	189.82
MR	150.754
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.65873
PM7_Total_Energy_ev	-6752.08715
PM7_Electronic_Energy_ev	-63634.50125
PM7_Dipole_Debye	6.00051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-1.553
PM7_COSMO_Area_square_ang	552.6
PM7_COSMO_Volue_cubic_ang	648.67
PM7_Electron_Affinity_ev	1.553
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	7.257
PM7_Global_Hardness_ev	3.6285
PM7_Global_Softness_ev	0.27559597629874605
PM7_Chemical_Potential_ev	-5.1815
PM7_Electronigativity_ev	5.1815
PM7_Back_Donation_Energy_ev	-0.907125
PM7_Electrophilicity_ev	3.699592428000551
OPENEYE_Name	(6~{S},8~{a}~{S})-2-[3-(2-fluorophenyl)propanoyl]-~{N}-[(1~{R})-4-guanidino-1-(thiazole-2-carbonyl)butyl]-4-oxo-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES	c1ccc(c(c1)CCC(=O)N2CC(=O)N3C(CCC3C2)C(=O)NC(C(=O)c4nccs4)CCCNC(=N)N)F
Canonical_SMILES	NC(=N)NCCC[C@H](C(=O)c1nccs1)NC(=O)[C@@H]1CC[C@@H]2N1C(=O)CN(C2)C(=O)CCc1ccccc1F
InChI	1/C26H32FN7O4S/c27-18-5-2-1-4-16(18)7-10-21(35)33-14-17-8-9-20(34(17)22(36)15-33)24(38)32-19(6-3-11-31-26(28)29)23(37)25-30-12-13-39-25/h1-2,4-5,12-13,17,19-20H,3,6-11,14-15H2,(H,32,38)(H4,28,29,31)/f/h28,31-32H,29H2
InChI_3D	1S/C26H32FN7O4S/c27-18-5-2-1-4-16(18)7-10-21(35)33-14-17-8-9-20(34(17)22(36)15-33)24(38)32-19(6-3-11-31-26(28)29)23(37)25-30-12-13-39-25/h1-2,4-5,12-13,17,19-20H,3,6-11,14-15H2,(H,32,38)(H4,28,29,31)/t17-,19+,20-/m0/s1
AuxInfo	1/1/N:1,2,23,3,4,24,21,17,16,22,25,5,6,18,15,7,20,8,26,19,13,10,11,12,9,14,38,28,31,27,33,32,30,29,37,34,35,36,39/E:(28,29)/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;;s9;;;;s10;;s16;;s12s16;s17s18;s7;s13s21;;s23;s23;s11s24;s5d9;w14;s10s19s20;s13s15s18;s14;s12s26;s14s25;d10;d11;d12;d13;s8;s6s9;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s31;s31;s32;s33;/rC:-1.7526,6.0008,0;-.891,6.5084,0;-1.7497,5.0008,0;-.0175,6.0109,0;7.1355,-4.0554,0;7.1342,-3.0553,0;-.8762,4.5033,0;-.0057,5.0058,0;5.5932,-3.5537,0;.868,-.4979,0;3.8432,-3.5537,0;4.2093,-1.1877,0;-.8675,1.5033,0;-.121,-5.6875,0;;3.2858,.5022,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;-.8733,3.5033,0;-.8704,2.5033,0;1.6111,-3.6876,0;2.4772,-3.1876,0;.7451,-4.1875,0;3.3432,-2.6876,0;6.1827,-4.3635,0;-.987,-6.1875,0;1.736,-.0013,0;0,1.0058,0;.745,-6.1875,0;4.2093,-2.1877,0;-.1209,-4.6875,0;.8674,-1.4979,0;3.3432,-4.4197,0;5.0754,-.6877,0;-1.732,1.0008,0;.8632,4.5109,0;6.1844,-2.7417,0;-2.1871,6.2482,0;-.8946,7.0084,0;-2.1816,4.7488,0;.4133,6.2647,0;7.54,-4.3493,0;7.5392,-2.7622,0;-.1701,-.4702,0;-.4925,.0864,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;.5459,1.8961,0;1.1901,1.8961,0;2.4904,-.7694,0;1.3023,.7571,0;-.3733,3.5047,0;-1.3733,3.5018,0;-1.3704,2.5018,0;-.3704,2.5047,0;1.8611,-4.1206,0;1.3612,-3.2545,0;2.2272,-2.7546,0;2.7272,-3.6206,0;.9951,-4.6206,0;.4951,-3.7545,0;3.0932,-2.2546,0;-1.42,-5.9375,0;.745,-6.6875,0;1.1781,-5.9375,0;4.6423,-2.4377,0;-.5539,-4.4375,0;
Duplicates	CHEMBL107762_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107762_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107762_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107762_s0_p0.sdf