CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191158 (105024)

Formula C₃₅H₅₈N₄O₅S

MW 646.93

InChIKey VMFBZOVDPMVFHJ-AHZOPGHKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 105

Rotat_Bonds 27

Unbranched_Chain 7

Chiral_Centers 6

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.22

logP 6.7636

PSA 161.93

MR 192.048

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.78668

PM7_Total_Energy_ev -7482.50839

PM7_Electronic_Energy_ev -91000.66954

PM7_Dipole_Debye 7.6298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.913

PM7_LUMO_Energy_ev -0.432

PM7_COSMO_Area_square_ang 583.1

PM7_COSMO_Volue_cubic_ang 900.34

PM7_Electron_Affinity_ev 0.432

PM7_Ionization_Energy_ev 8.913

PM7_Energy_Gap_ev 8.481

PM7_Global_Hardness_ev 4.2405

PM7_Global_Softness_ev 0.23582124749439926

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -1.060125

PM7_Electrophilicity_ev 2.5742549522461973

OPENEYE_Name ~{N}-[5-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxo-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-7-[(1~{R},2~{S})-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopent-3-en-1-yl]heptanamide

SMILES C1=CC(C(C1=O)CCCCCCC(=O)NCCCCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)C=CC(CCCCC)O

Canonical_SMILES CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)O

InChI 1/C35H58N4O5S/c1-2-3-7-14-27(40)21-19-26-20-22-30(41)28(26)15-8-4-5-9-17-32(42)36-23-12-6-13-24-37-33(43)18-11-10-16-31-34-29(25-45-31)38-35(44)39-34/h19-22,26-29,31,34,40H,2-18,23-25H2,1H3,(H,36,42)(H,37,43)(H2,38,39,44)/f/h36-39H

InChI_3D 1S/C35H58N4O5S/c1-2-3-7-14-27(40)21-19-26-20-22-30(41)28(26)15-8-4-5-9-17-32(42)36-23-12-6-13-24-37-33(43)18-11-10-16-31-34-29(25-45-31)38-35(44)39-34/h19-22,26-29,31,34,40H,2-18,23-25H2,1H3,(H,36,42)(H,37,43)(H2,38,39,44)/b21-19+/t26-,27-,28+,29-,31-,34-/m0/s1

AuxInfo 1/1/N:15,20,25,27,26,29,28,23,22,24,21,31,30,32,18,19,17,16,5,2,6,1,34,33,9,10,35,11,12,3,14,8,7,13,4,39,38,36,37,44,40,43,42,41,45/F:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;;;;s2s5;s3s10;s9;s12;s13;;s7;s8;s11;s14;s15;s16;s17;s18;s19s21;s20;s22;s23s26;s25;;s29;s29;s28;s30;s31;s6s32;s4s12;s4s13;s7s33;s8s34;d3;d4;d7;d8;s35;s9s14;s1;s2;s5;s6;s9;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s44;/rC:21.0543,-11.29,0;22.009,-10.9875,0;20.4746,-10.4751,0;;22.3966,-8.2772,0;23.3502,-7.9761,0;7.4561,-3.7232,0;14.374,-5.7588,0;2.4996,.8041,0;22.0186,-9.9859,0;21.0657,-9.6682,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;27.7756,-12.0278,0;6.5927,-3.2188,0;15.2374,-6.2632,0;19.5546,-8.7854,0;4.0023,-1.7055,0;27.038,-11.3525,0;5.7292,-2.7143,0;16.1009,-6.7677,0;18.6912,-8.281,0;4.8658,-2.2099,0;26.3005,-10.6772,0;16.9643,-7.2721,0;17.8278,-7.7765,0;25.5629,-10.0019,0;10.915,-4.741,0;10.0516,-4.2366,0;11.7785,-5.2454,0;24.8253,-9.3267,0;9.1881,-3.7321,0;12.6419,-5.7499,0;24.0878,-8.6514,0;.5916,.8063,0;.5842,-.8118,0;8.3247,-3.2277,0;13.5054,-6.2543,0;19.4746,-10.4682,0;-1,.0046,0;7.451,-4.7232,0;14.3791,-4.7588,0;24.763,-7.9138,0;3.0866,-.0122,0;20.8957,-11.7641,0;22.411,-11.2848,0;22.0278,-7.9396,0;23.4582,-7.4879,0;2.297,1.2612,0;2.9334,1.0527,0;22.5153,-10.0426,0;21.272,-9.2127,0;1.5425,.9928,0;1.5343,-1.0072,0;2.2856,-1.2784,0;28.1132,-11.659,0;27.4379,-12.3965,0;28.1444,-12.3654,0;6.3405,-3.6505,0;6.8449,-2.7871,0;15.4896,-5.8315,0;14.9852,-6.6949,0;19.3024,-9.2171,0;19.8069,-8.3537,0;4.2546,-1.2737,0;3.7501,-2.1372,0;26.7004,-11.7213,0;27.3757,-10.9837,0;5.477,-3.1461,0;5.9814,-2.2826,0;16.3531,-6.3359,0;15.8486,-7.1994,0;18.439,-8.7127,0;18.9434,-7.8492,0;5.118,-1.7782,0;4.6136,-2.6416,0;25.9628,-11.046,0;26.6381,-10.3084,0;17.2165,-6.8404,0;16.7121,-7.7038,0;17.5755,-8.2083,0;18.08,-7.3448,0;25.2253,-10.3707,0;25.9005,-9.6331,0;11.1673,-4.3093,0;10.6628,-5.1727,0;9.7994,-4.6683,0;10.3038,-3.8048,0;12.0307,-4.8137,0;11.5263,-5.6772,0;24.4877,-9.6954,0;25.163,-8.9579,0;8.9359,-4.1638,0;9.4404,-3.3004,0;12.8942,-5.3182,0;12.3897,-6.1816,0;23.7501,-9.0202,0;.4393,1.2825,0;.4275,-1.2866,0;8.3273,-2.7277,0;13.5028,-6.7543,0;24.6125,-7.437,0;

Duplicates ChEBI191158

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191158.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191158.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191158.sdf

Formula	C₃₅H₅₈N₄O₅S
MW	646.93
InChIKey	VMFBZOVDPMVFHJ-AHZOPGHKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	105
Rotat_Bonds	27
Unbranched_Chain	7
Chiral_Centers	6
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.22
logP	6.7636
PSA	161.93
MR	192.048
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.78668
PM7_Total_Energy_ev	-7482.50839
PM7_Electronic_Energy_ev	-91000.66954
PM7_Dipole_Debye	7.6298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.913
PM7_LUMO_Energy_ev	-0.432
PM7_COSMO_Area_square_ang	583.1
PM7_COSMO_Volue_cubic_ang	900.34
PM7_Electron_Affinity_ev	0.432
PM7_Ionization_Energy_ev	8.913
PM7_Energy_Gap_ev	8.481
PM7_Global_Hardness_ev	4.2405
PM7_Global_Softness_ev	0.23582124749439926
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-1.060125
PM7_Electrophilicity_ev	2.5742549522461973
OPENEYE_Name	~{N}-[5-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxo-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-7-[(1~{R},2~{S})-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopent-3-en-1-yl]heptanamide
SMILES	C1=CC(C(C1=O)CCCCCCC(=O)NCCCCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)C=CC(CCCCC)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)O
InChI	1/C35H58N4O5S/c1-2-3-7-14-27(40)21-19-26-20-22-30(41)28(26)15-8-4-5-9-17-32(42)36-23-12-6-13-24-37-33(43)18-11-10-16-31-34-29(25-45-31)38-35(44)39-34/h19-22,26-29,31,34,40H,2-18,23-25H2,1H3,(H,36,42)(H,37,43)(H2,38,39,44)/f/h36-39H
InChI_3D	1S/C35H58N4O5S/c1-2-3-7-14-27(40)21-19-26-20-22-30(41)28(26)15-8-4-5-9-17-32(42)36-23-12-6-13-24-37-33(43)18-11-10-16-31-34-29(25-45-31)38-35(44)39-34/h19-22,26-29,31,34,40H,2-18,23-25H2,1H3,(H,36,42)(H,37,43)(H2,38,39,44)/b21-19+/t26-,27-,28+,29-,31-,34-/m0/s1
AuxInfo	1/1/N:15,20,25,27,26,29,28,23,22,24,21,31,30,32,18,19,17,16,5,2,6,1,34,33,9,10,35,11,12,3,14,8,7,13,4,39,38,36,37,44,40,43,42,41,45/F:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;;;;s2s5;s3s10;s9;s12;s13;;s7;s8;s11;s14;s15;s16;s17;s18;s19s21;s20;s22;s23s26;s25;;s29;s29;s28;s30;s31;s6s32;s4s12;s4s13;s7s33;s8s34;d3;d4;d7;d8;s35;s9s14;s1;s2;s5;s6;s9;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s44;/rC:21.0543,-11.29,0;22.009,-10.9875,0;20.4746,-10.4751,0;;22.3966,-8.2772,0;23.3502,-7.9761,0;7.4561,-3.7232,0;14.374,-5.7588,0;2.4996,.8041,0;22.0186,-9.9859,0;21.0657,-9.6682,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;27.7756,-12.0278,0;6.5927,-3.2188,0;15.2374,-6.2632,0;19.5546,-8.7854,0;4.0023,-1.7055,0;27.038,-11.3525,0;5.7292,-2.7143,0;16.1009,-6.7677,0;18.6912,-8.281,0;4.8658,-2.2099,0;26.3005,-10.6772,0;16.9643,-7.2721,0;17.8278,-7.7765,0;25.5629,-10.0019,0;10.915,-4.741,0;10.0516,-4.2366,0;11.7785,-5.2454,0;24.8253,-9.3267,0;9.1881,-3.7321,0;12.6419,-5.7499,0;24.0878,-8.6514,0;.5916,.8063,0;.5842,-.8118,0;8.3247,-3.2277,0;13.5054,-6.2543,0;19.4746,-10.4682,0;-1,.0046,0;7.451,-4.7232,0;14.3791,-4.7588,0;24.763,-7.9138,0;3.0866,-.0122,0;20.8957,-11.7641,0;22.411,-11.2848,0;22.0278,-7.9396,0;23.4582,-7.4879,0;2.297,1.2612,0;2.9334,1.0527,0;22.5153,-10.0426,0;21.272,-9.2127,0;1.5425,.9928,0;1.5343,-1.0072,0;2.2856,-1.2784,0;28.1132,-11.659,0;27.4379,-12.3965,0;28.1444,-12.3654,0;6.3405,-3.6505,0;6.8449,-2.7871,0;15.4896,-5.8315,0;14.9852,-6.6949,0;19.3024,-9.2171,0;19.8069,-8.3537,0;4.2546,-1.2737,0;3.7501,-2.1372,0;26.7004,-11.7213,0;27.3757,-10.9837,0;5.477,-3.1461,0;5.9814,-2.2826,0;16.3531,-6.3359,0;15.8486,-7.1994,0;18.439,-8.7127,0;18.9434,-7.8492,0;5.118,-1.7782,0;4.6136,-2.6416,0;25.9628,-11.046,0;26.6381,-10.3084,0;17.2165,-6.8404,0;16.7121,-7.7038,0;17.5755,-8.2083,0;18.08,-7.3448,0;25.2253,-10.3707,0;25.9005,-9.6331,0;11.1673,-4.3093,0;10.6628,-5.1727,0;9.7994,-4.6683,0;10.3038,-3.8048,0;12.0307,-4.8137,0;11.5263,-5.6772,0;24.4877,-9.6954,0;25.163,-8.9579,0;8.9359,-4.1638,0;9.4404,-3.3004,0;12.8942,-5.3182,0;12.3897,-6.1816,0;23.7501,-9.0202,0;.4393,1.2825,0;.4275,-1.2866,0;8.3273,-2.7277,0;13.5028,-6.7543,0;24.6125,-7.437,0;
Duplicates	ChEBI191158
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191158.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191158.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191158.sdf