CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109883_s0_p7 (10657)

Formula C₂₇H₃₃F₃N₇O₄S

MW 608.66

InChIKey URNLSCCWWKUSQB-ULWMYTONNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.87

logP 3.5991

PSA 191.99

MR 156.761

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.20133

PM7_Total_Energy_ev -7815.24646

PM7_Electronic_Energy_ev -73877.03066

PM7_Dipole_Debye 18.76343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.533

PM7_LUMO_Energy_ev -3.536

PM7_COSMO_Area_square_ang 567.06

PM7_COSMO_Volue_cubic_ang 686.89

PM7_Electron_Affinity_ev 3.536

PM7_Ionization_Energy_ev 11.533

PM7_Energy_Gap_ev 7.997

PM7_Global_Hardness_ev 3.9985

PM7_Global_Softness_ev 0.25009378516943853

PM7_Chemical_Potential_ev -7.5345

PM7_Electronigativity_ev 7.5345

PM7_Back_Donation_Energy_ev -0.999625

PM7_Electrophilicity_ev 7.0987483118669505

OPENEYE_Name [amino-[[(4~{R})-4-[[(6~{R},8~{a}~{S})-4-oxo-2-[3-[2-(trifluoromethyl)phenyl]propanoyl]-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-5-oxo-5-thiazol-2-yl-pentyl]amino]methylene]ammonium

SMILES c1ccc(c(c1)CCC(=O)N2CC(=O)N3C(CCC3C2)C(=O)NC(C(=O)c4nccs4)CCCNC(=[NH2+])N)C(F)(F)F

Canonical_SMILES NC(=[NH2])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)/p+1/fC27H33F3N7O4S/h34-35H,31-32H2/q+1

InChI_3D 1S/C27H33F3N7O4S/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/h1-2,4-5,12-13,17,19-20,34H,3,6-11,14-15,31-32H2,(H,35,41)/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:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;;s9;;;;s10;;s16;;s12s16;s17s18;s7;s13s21;;s23;s23;s11s24;s8;s5d9;d14;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;s29;/rC:-1.7548,6.7508,0;-.8932,7.2584,0;-1.7518,5.7508,0;-.0197,6.7609,0;6.278,-4.5063,0;7.1434,-4.0051,0;-.8784,5.2533,0;-.0079,5.7558,0;5.9413,-2.9198,0;.868,-.4979,0;5.4413,-2.0537,0;4.2093,-1.1877,0;-.8675,1.5033,0;7.4415,3.1424,0;;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;6.9414,.5443,0;6.4414,-.3217,0;7.4415,1.4103,0;5.9414,-1.1877,0;.8611,5.2609,0;5.5347,-3.8352,0;6.4415,3.1424,0;1.736,-.0013,0;0,1.0058,0;7.9416,4.0084,0;5.0754,-.6877,0;7.9415,2.2763,0;.8674,-1.4979,0;4.4413,-2.0537,0;4.2093,-2.1877,0;-1.732,1.0008,0;1.356,6.1298,0;.3661,4.3919,0;1.73,4.766,0;6.9401,-3.0258,0;-2.1893,6.9982,0;-.8968,7.7584,0;-2.1838,5.4988,0;.4111,7.0147,0;6.2257,-5.0035,0;7.5998,-4.2093,0;-.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;6.5084,.7943,0;7.3744,.2943,0;6.8744,-.5717,0;6.0084,-.0717,0;7.0085,1.6603,0;7.8745,1.1603,0;6.3744,-1.4377,0;6.1915,2.7094,0;7.6916,4.4414,0;8.4416,4.0083,0;5.0754,-.1877,0;8.4415,2.2763,0;6.1915,3.5754,0;

Duplicates CHEMBL109883_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109883_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109883_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109883_s0_p7.sdf

Formula	C₂₇H₃₃F₃N₇O₄S
MW	608.66
InChIKey	URNLSCCWWKUSQB-ULWMYTONNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.87
logP	3.5991
PSA	191.99
MR	156.761
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.20133
PM7_Total_Energy_ev	-7815.24646
PM7_Electronic_Energy_ev	-73877.03066
PM7_Dipole_Debye	18.76343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.533
PM7_LUMO_Energy_ev	-3.536
PM7_COSMO_Area_square_ang	567.06
PM7_COSMO_Volue_cubic_ang	686.89
PM7_Electron_Affinity_ev	3.536
PM7_Ionization_Energy_ev	11.533
PM7_Energy_Gap_ev	7.997
PM7_Global_Hardness_ev	3.9985
PM7_Global_Softness_ev	0.25009378516943853
PM7_Chemical_Potential_ev	-7.5345
PM7_Electronigativity_ev	7.5345
PM7_Back_Donation_Energy_ev	-0.999625
PM7_Electrophilicity_ev	7.0987483118669505
OPENEYE_Name	[amino-[[(4~{R})-4-[[(6~{R},8~{a}~{S})-4-oxo-2-[3-[2-(trifluoromethyl)phenyl]propanoyl]-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]amino]-5-oxo-5-thiazol-2-yl-pentyl]amino]methylene]ammonium
SMILES	c1ccc(c(c1)CCC(=O)N2CC(=O)N3C(CCC3C2)C(=O)NC(C(=O)c4nccs4)CCCNC(=[NH2+])N)C(F)(F)F
Canonical_SMILES	NC(=[NH2])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)/p+1/fC27H33F3N7O4S/h34-35H,31-32H2/q+1
InChI_3D	1S/C27H33F3N7O4S/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/h1-2,4-5,12-13,17,19-20,34H,3,6-11,14-15,31-32H2,(H,35,41)/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:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;;s9;;;;s10;;s16;;s12s16;s17s18;s7;s13s21;;s23;s23;s11s24;s8;s5d9;d14;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;s29;/rC:-1.7548,6.7508,0;-.8932,7.2584,0;-1.7518,5.7508,0;-.0197,6.7609,0;6.278,-4.5063,0;7.1434,-4.0051,0;-.8784,5.2533,0;-.0079,5.7558,0;5.9413,-2.9198,0;.868,-.4979,0;5.4413,-2.0537,0;4.2093,-1.1877,0;-.8675,1.5033,0;7.4415,3.1424,0;;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;6.9414,.5443,0;6.4414,-.3217,0;7.4415,1.4103,0;5.9414,-1.1877,0;.8611,5.2609,0;5.5347,-3.8352,0;6.4415,3.1424,0;1.736,-.0013,0;0,1.0058,0;7.9416,4.0084,0;5.0754,-.6877,0;7.9415,2.2763,0;.8674,-1.4979,0;4.4413,-2.0537,0;4.2093,-2.1877,0;-1.732,1.0008,0;1.356,6.1298,0;.3661,4.3919,0;1.73,4.766,0;6.9401,-3.0258,0;-2.1893,6.9982,0;-.8968,7.7584,0;-2.1838,5.4988,0;.4111,7.0147,0;6.2257,-5.0035,0;7.5998,-4.2093,0;-.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;6.5084,.7943,0;7.3744,.2943,0;6.8744,-.5717,0;6.0084,-.0717,0;7.0085,1.6603,0;7.8745,1.1603,0;6.3744,-1.4377,0;6.1915,2.7094,0;7.6916,4.4414,0;8.4416,4.0083,0;5.0754,-.1877,0;8.4415,2.2763,0;6.1915,3.5754,0;
Duplicates	CHEMBL109883_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109883_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109883_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109883_s0_p7.sdf