CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183397 (98211)

Formula C₃₅H₅₄N₄O₄S

MW 626.9

InChIKey NOEWVZWKWVGZJG-AHZOPGHKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 100

Rotat_Bonds 24

Unbranched_Chain 8

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.17

logP 7.4889

PSA 141.7

MR 189.938

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.73516

PM7_Total_Energy_ev -7132.10063

PM7_Electronic_Energy_ev -86374.15096

PM7_Dipole_Debye 8.41356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 576.25

PM7_COSMO_Volue_cubic_ang 855.56

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -4.814

PM7_Electronigativity_ev 4.814

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 2.782732468780019

OPENEYE_Name (~{Z})-~{N}-[5-[5-[(3~{a}~{S},4~{R},6~{a}~{R})-2-oxo-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-7-[(1~{S},5~{E})-5-[(~{E})-oct-2-enylidene]-4-oxo-cyclopent-2-en-1-yl]hept-5-enamide

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

Canonical_SMILES CCCCC/C=C/C=C/1[C@@H](C/C=CCCCC(=O)NCCCCCNC(=O)CCCC[C@H]2SC[C@H]3[C@@H]2NC(=O)N3)C=CC1=O

InChI 1/C35H54N4O4S/c1-2-3-4-5-6-11-18-28-27(22-23-30(28)40)17-10-7-8-12-20-32(41)36-24-15-9-16-25-37-33(42)21-14-13-19-31-34-29(26-44-31)38-35(43)39-34/h6-7,10-11,18,22-23,27,29,31,34H,2-5,8-9,12-17,19-21,24-26H2,1H3,(H,36,41)(H,37,42)(H2,38,39,43)/f/h36-39H

InChI_3D 1S/C35H54N4O4S/c1-2-3-4-5-6-11-18-28-27(22-23-30(28)40)17-10-7-8-12-20-32(41)36-24-15-9-16-25-37-33(42)21-14-13-19-31-34-29(26-44-31)38-35(43)39-34/h6-7,10-11,18,22-23,27,29,31,34H,2-5,8-9,12-17,19-21,24-26H2,1H3,(H,36,41)(H,37,42)(H2,38,39,43)/b10-7-,11-6+,28-18+/t27-,29-,31+,34-/m0/s1

AuxInfo 1/1/N:18,25,30,26,20,8,10,21,31,9,7,27,29,28,32,33,19,6,24,22,23,2,1,34,35,13,14,4,15,3,17,11,12,16,5,38,39,36,37,40,42,43,41,44/F:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;w4;s6;w7;;w9;;;;s2s4;s13;s15;s16;;s9s14;s8;s10;s11;s12;s17;s18;s20;s21s22;s23;s24s28;s25s26;;s31;s31;s32;s33;s5s15;s5s16;s11s34;s12s35;d3;d5;d11;d12;s13s17;s1;s2;s6;s7;s8;s9;s10;s13;s13;s14;s15;s16;s17;s18;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;s35;s36;s37;s38;s39;/rC:14.4741,-11.4465,0;14.4802,-10.4451,0;15.4241,-11.7588,0;16.0197,-10.9553,0;;17.7697,-10.9687,0;18.263,-11.8385,0;19.263,-11.8462,0;17.8226,-8.7765,0;17.8278,-7.7765,0;14.374,-5.7588,0;7.4561,-3.7232,0;2.4996,.8041,0;15.434,-10.1393,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;21.7297,-16.1954,0;16.954,-9.2721,0;19.7563,-12.716,0;16.9643,-7.2721,0;15.2374,-6.2632,0;6.5927,-3.2188,0;4.0023,-1.7055,0;21.2364,-15.3256,0;20.2497,-13.5859,0;16.1009,-6.7677,0;5.7292,-2.7143,0;4.8658,-2.2099,0;20.743,-14.4557,0;10.915,-4.741,0;11.7785,-5.2454,0;10.0516,-4.2366,0;12.6419,-5.7499,0;9.1881,-3.7321,0;.5916,.8063,0;.5842,-.8118,0;13.5054,-6.2543,0;8.3247,-3.2277,0;15.7269,-12.7119,0;-1,.0046,0;14.3791,-4.7588,0;7.451,-4.7232,0;3.0866,-.0122,0;14.0682,-11.7384,0;14.0772,-10.1492,0;18.023,-10.5376,0;18.0097,-12.2696,0;19.5163,-11.4151,0;18.2543,-9.0287,0;18.262,-7.5288,0;2.297,1.2612,0;2.9334,1.0527,0;15.2327,-9.6816,0;1.5425,.9928,0;1.5343,-1.0072,0;2.2856,-1.2784,0;21.2948,-16.4421,0;22.1646,-15.9487,0;21.9764,-16.6303,0;16.7063,-8.8378,0;17.2018,-9.7064,0;19.3214,-12.9627,0;20.1912,-12.4694,0;16.7121,-7.7038,0;17.2165,-6.8404,0;15.4896,-5.8315,0;14.9852,-6.6949,0;6.3405,-3.6505,0;6.8449,-2.7871,0;4.2546,-1.2737,0;3.7501,-2.1372,0;21.6713,-15.0789,0;20.8014,-15.5722,0;19.8148,-13.8326,0;20.6846,-13.3392,0;15.8486,-7.1994,0;16.3531,-6.3359,0;5.477,-3.1461,0;5.9814,-2.2826,0;5.118,-1.7782,0;4.6136,-2.6416,0;21.1779,-14.209,0;20.3081,-14.7024,0;10.6628,-5.1727,0;11.1673,-4.3093,0;12.0307,-4.8137,0;11.5263,-5.6772,0;9.7994,-4.6683,0;10.3038,-3.8048,0;12.8942,-5.3182,0;12.3897,-6.1816,0;8.9359,-4.1638,0;9.4404,-3.3004,0;.4393,1.2825,0;.4275,-1.2866,0;13.5028,-6.7543,0;8.3273,-2.7277,0;

Duplicates ChEBI183397

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183397.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183397.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183397.sdf

Formula	C₃₅H₅₄N₄O₄S
MW	626.9
InChIKey	NOEWVZWKWVGZJG-AHZOPGHKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	100
Rotat_Bonds	24
Unbranched_Chain	8
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.17
logP	7.4889
PSA	141.7
MR	189.938
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.73516
PM7_Total_Energy_ev	-7132.10063
PM7_Electronic_Energy_ev	-86374.15096
PM7_Dipole_Debye	8.41356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	576.25
PM7_COSMO_Volue_cubic_ang	855.56
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-4.814
PM7_Electronigativity_ev	4.814
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	2.782732468780019
OPENEYE_Name	(~{Z})-~{N}-[5-[5-[(3~{a}~{S},4~{R},6~{a}~{R})-2-oxo-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-7-[(1~{S},5~{E})-5-[(~{E})-oct-2-enylidene]-4-oxo-cyclopent-2-en-1-yl]hept-5-enamide
SMILES	C1=CC(C(=CC=CCCCCC)C1=O)CC=CCCCC(=O)NCCCCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3
Canonical_SMILES	CCCCC/C=C/C=C/1[C@@H](C/C=CCCCC(=O)NCCCCCNC(=O)CCCC[C@H]2SC[C@H]3[C@@H]2NC(=O)N3)C=CC1=O
InChI	1/C35H54N4O4S/c1-2-3-4-5-6-11-18-28-27(22-23-30(28)40)17-10-7-8-12-20-32(41)36-24-15-9-16-25-37-33(42)21-14-13-19-31-34-29(26-44-31)38-35(43)39-34/h6-7,10-11,18,22-23,27,29,31,34H,2-5,8-9,12-17,19-21,24-26H2,1H3,(H,36,41)(H,37,42)(H2,38,39,43)/f/h36-39H
InChI_3D	1S/C35H54N4O4S/c1-2-3-4-5-6-11-18-28-27(22-23-30(28)40)17-10-7-8-12-20-32(41)36-24-15-9-16-25-37-33(42)21-14-13-19-31-34-29(26-44-31)38-35(43)39-34/h6-7,10-11,18,22-23,27,29,31,34H,2-5,8-9,12-17,19-21,24-26H2,1H3,(H,36,41)(H,37,42)(H2,38,39,43)/b10-7-,11-6+,28-18+/t27-,29-,31+,34-/m0/s1
AuxInfo	1/1/N:18,25,30,26,20,8,10,21,31,9,7,27,29,28,32,33,19,6,24,22,23,2,1,34,35,13,14,4,15,3,17,11,12,16,5,38,39,36,37,40,42,43,41,44/F:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;w4;s6;w7;;w9;;;;s2s4;s13;s15;s16;;s9s14;s8;s10;s11;s12;s17;s18;s20;s21s22;s23;s24s28;s25s26;;s31;s31;s32;s33;s5s15;s5s16;s11s34;s12s35;d3;d5;d11;d12;s13s17;s1;s2;s6;s7;s8;s9;s10;s13;s13;s14;s15;s16;s17;s18;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;s35;s36;s37;s38;s39;/rC:14.4741,-11.4465,0;14.4802,-10.4451,0;15.4241,-11.7588,0;16.0197,-10.9553,0;;17.7697,-10.9687,0;18.263,-11.8385,0;19.263,-11.8462,0;17.8226,-8.7765,0;17.8278,-7.7765,0;14.374,-5.7588,0;7.4561,-3.7232,0;2.4996,.8041,0;15.434,-10.1393,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;21.7297,-16.1954,0;16.954,-9.2721,0;19.7563,-12.716,0;16.9643,-7.2721,0;15.2374,-6.2632,0;6.5927,-3.2188,0;4.0023,-1.7055,0;21.2364,-15.3256,0;20.2497,-13.5859,0;16.1009,-6.7677,0;5.7292,-2.7143,0;4.8658,-2.2099,0;20.743,-14.4557,0;10.915,-4.741,0;11.7785,-5.2454,0;10.0516,-4.2366,0;12.6419,-5.7499,0;9.1881,-3.7321,0;.5916,.8063,0;.5842,-.8118,0;13.5054,-6.2543,0;8.3247,-3.2277,0;15.7269,-12.7119,0;-1,.0046,0;14.3791,-4.7588,0;7.451,-4.7232,0;3.0866,-.0122,0;14.0682,-11.7384,0;14.0772,-10.1492,0;18.023,-10.5376,0;18.0097,-12.2696,0;19.5163,-11.4151,0;18.2543,-9.0287,0;18.262,-7.5288,0;2.297,1.2612,0;2.9334,1.0527,0;15.2327,-9.6816,0;1.5425,.9928,0;1.5343,-1.0072,0;2.2856,-1.2784,0;21.2948,-16.4421,0;22.1646,-15.9487,0;21.9764,-16.6303,0;16.7063,-8.8378,0;17.2018,-9.7064,0;19.3214,-12.9627,0;20.1912,-12.4694,0;16.7121,-7.7038,0;17.2165,-6.8404,0;15.4896,-5.8315,0;14.9852,-6.6949,0;6.3405,-3.6505,0;6.8449,-2.7871,0;4.2546,-1.2737,0;3.7501,-2.1372,0;21.6713,-15.0789,0;20.8014,-15.5722,0;19.8148,-13.8326,0;20.6846,-13.3392,0;15.8486,-7.1994,0;16.3531,-6.3359,0;5.477,-3.1461,0;5.9814,-2.2826,0;5.118,-1.7782,0;4.6136,-2.6416,0;21.1779,-14.209,0;20.3081,-14.7024,0;10.6628,-5.1727,0;11.1673,-4.3093,0;12.0307,-4.8137,0;11.5263,-5.6772,0;9.7994,-4.6683,0;10.3038,-3.8048,0;12.8942,-5.3182,0;12.3897,-6.1816,0;8.9359,-4.1638,0;9.4404,-3.3004,0;.4393,1.2825,0;.4275,-1.2866,0;13.5028,-6.7543,0;8.3273,-2.7277,0;
Duplicates	ChEBI183397
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183397.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183397.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183397.sdf