CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109883_s0_p0 (10656)

Formula C₂₇H₃₂F₃N₇O₄S

MW 607.65

InChIKey URNLSCCWWKUSQB-AVODHGRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 77

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 0.87

logP 3.3849

PSA 189.82

MR 155.798

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.73616

PM7_Total_Energy_ev -7806.83429

PM7_Electronic_Energy_ev -73459.5

PM7_Dipole_Debye 7.25449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev -1.554

PM7_COSMO_Area_square_ang 570.02

PM7_COSMO_Volue_cubic_ang 689.99

PM7_Electron_Affinity_ev 1.554

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 7.313

PM7_Global_Hardness_ev 3.6565

PM7_Global_Softness_ev 0.2734855736359907

PM7_Chemical_Potential_ev -5.2105

PM7_Electronigativity_ev 5.2105

PM7_Back_Donation_Energy_ev -0.914125

PM7_Electrophilicity_ev 3.712472343771366

OPENEYE_Name (6~{R},8~{a}~{S})-~{N}-[(1~{R})-4-guanidino-1-(thiazole-2-carbonyl)butyl]-4-oxo-2-[3-[2-(trifluoromethyl)phenyl]propanoyl]-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)C(F)(F)F

Canonical_SMILES NC(=N)NCCC[C@H](C(=O)c1nccs1)NC(=O)[C@H]1CC[C@@H]2N1C(=O)CN(C2)C(=O)CCc1ccccc1C(F)(F)F

InChI 1/C27H32F3N7O4S/c28-27(29,30)18-5-2-1-4-16(18)7-10-21(38)36-14-17-8-9-20(37(17)22(39)15-36)24(41)35-19(6-3-11-34-26(31)32)23(40)25-33-12-13-42-25/h1-2,4-5,12-13,17,19-20H,3,6-11,14-15H2,(H,35,41)(H4,31,32,34)/f/h31,34-35H,32H2

InChI_3D 1S/C27H32F3N7O4S/c28-27(29,30)18-5-2-1-4-16(18)7-10-21(38)36-14-17-8-9-20(37(17)22(39)15-36)24(41)35-19(6-3-11-34-26(31)32)23(40)25-33-12-13-42-25/h1-2,4-5,12-13,17,19-20H,3,6-11,14-15H2,(H,35,41)(H4,31,32,34)/t17-,19+,20+/m0/s1

AuxInfo 1/1/N:1,2,23,3,4,24,21,17,16,22,25,5,6,18,15,7,20,8,26,19,13,10,11,12,9,14,27,39,40,41,29,32,28,34,33,31,30,38,35,36,37,42/E:(28,29,30)(31,32)/F:m/E:(28,29,30)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;;s9;;;;s10;;s16;;s12s16;s17s18;s7;s13s21;;s23;s23;s11s24;s8;s5d9;w14;s10s19s20;s13s15s18;s14;s12s26;s14s25;d10;d11;d12;d13;s27;s27;s27;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;s29;s32;s32;s33;s34;/rC:-1.7548,6.7508,0;-.8932,7.2584,0;-1.7518,5.7508,0;-.0197,6.7609,0;7.1355,-4.0554,0;7.1342,-3.0553,0;-.8784,5.2533,0;-.0079,5.7558,0;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;.8611,5.2609,0;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;1.356,6.1298,0;.3661,4.3919,0;1.73,4.766,0;6.1844,-2.7417,0;-2.1893,6.9982,0;-.8968,7.7584,0;-2.1838,5.4988,0;.4111,7.0147,0;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 CHEMBL109883_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109883_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109883_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109883_s0_p0.sdf

Formula	C₂₇H₃₂F₃N₇O₄S
MW	607.65
InChIKey	URNLSCCWWKUSQB-AVODHGRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	77
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	0.87
logP	3.3849
PSA	189.82
MR	155.798
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.73616
PM7_Total_Energy_ev	-7806.83429
PM7_Electronic_Energy_ev	-73459.5
PM7_Dipole_Debye	7.25449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	-1.554
PM7_COSMO_Area_square_ang	570.02
PM7_COSMO_Volue_cubic_ang	689.99
PM7_Electron_Affinity_ev	1.554
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	7.313
PM7_Global_Hardness_ev	3.6565
PM7_Global_Softness_ev	0.2734855736359907
PM7_Chemical_Potential_ev	-5.2105
PM7_Electronigativity_ev	5.2105
PM7_Back_Donation_Energy_ev	-0.914125
PM7_Electrophilicity_ev	3.712472343771366
OPENEYE_Name	(6~{R},8~{a}~{S})-~{N}-[(1~{R})-4-guanidino-1-(thiazole-2-carbonyl)butyl]-4-oxo-2-[3-[2-(trifluoromethyl)phenyl]propanoyl]-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)C(F)(F)F
Canonical_SMILES	NC(=N)NCCC[C@H](C(=O)c1nccs1)NC(=O)[C@H]1CC[C@@H]2N1C(=O)CN(C2)C(=O)CCc1ccccc1C(F)(F)F
InChI	1/C27H32F3N7O4S/c28-27(29,30)18-5-2-1-4-16(18)7-10-21(38)36-14-17-8-9-20(37(17)22(39)15-36)24(41)35-19(6-3-11-34-26(31)32)23(40)25-33-12-13-42-25/h1-2,4-5,12-13,17,19-20H,3,6-11,14-15H2,(H,35,41)(H4,31,32,34)/f/h31,34-35H,32H2
InChI_3D	1S/C27H32F3N7O4S/c28-27(29,30)18-5-2-1-4-16(18)7-10-21(38)36-14-17-8-9-20(37(17)22(39)15-36)24(41)35-19(6-3-11-34-26(31)32)23(40)25-33-12-13-42-25/h1-2,4-5,12-13,17,19-20H,3,6-11,14-15H2,(H,35,41)(H4,31,32,34)/t17-,19+,20+/m0/s1
AuxInfo	1/1/N:1,2,23,3,4,24,21,17,16,22,25,5,6,18,15,7,20,8,26,19,13,10,11,12,9,14,27,39,40,41,29,32,28,34,33,31,30,38,35,36,37,42/E:(28,29,30)(31,32)/F:m/E:(28,29,30)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;;s9;;;;s10;;s16;;s12s16;s17s18;s7;s13s21;;s23;s23;s11s24;s8;s5d9;w14;s10s19s20;s13s15s18;s14;s12s26;s14s25;d10;d11;d12;d13;s27;s27;s27;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;s29;s32;s32;s33;s34;/rC:-1.7548,6.7508,0;-.8932,7.2584,0;-1.7518,5.7508,0;-.0197,6.7609,0;7.1355,-4.0554,0;7.1342,-3.0553,0;-.8784,5.2533,0;-.0079,5.7558,0;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;.8611,5.2609,0;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;1.356,6.1298,0;.3661,4.3919,0;1.73,4.766,0;6.1844,-2.7417,0;-2.1893,6.9982,0;-.8968,7.7584,0;-2.1838,5.4988,0;.4111,7.0147,0;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	CHEMBL109883_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109883_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109883_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109883_s0_p0.sdf