CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195316_p0_t0 (108451)

Formula C₂₃H₂₅N₅O₇S₂

MW 547.6

InChIKey ZNDJOCJUBZZAMN-PECIQRARNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.87

logP 3.1009

PSA 233.16

MR 142.737

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.3548

PM7_Total_Energy_ev -6508.38278

PM7_Electronic_Energy_ev -65696.75403

PM7_Dipole_Debye 7.17591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev -1.729

PM7_COSMO_Area_square_ang 433.72

PM7_COSMO_Volue_cubic_ang 615.43

PM7_Electron_Affinity_ev 1.729

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -5.3715

PM7_Electronigativity_ev 5.3715

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 3.960605662319835

OPENEYE_Name [(2~{S},4~{S},6~{S},7~{R},8~{S})-7-methoxy-12-methyl-11-[2-[(4-nitrophenyl)disulfanyl]ethylamino]-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-8-yl]methyl carbamate

SMILES c1cc(ccc1[N+](=O)[O-])SSCCNC2=C(C(=O)C3=C(C2=O)C(C4(N3CC5C4N5)OC)COC(=O)N)C

Canonical_SMILES CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(=O)N)C(=O)C(=C(C1=O)C)NCCSSc1ccc(cc1)[N](=O)O

InChI 1/C23H25N5O7S2/c1-11-17(25-7-8-36-37-13-5-3-12(4-6-13)28(32)33)20(30)16-14(10-35-22(24)31)23(34-2)21-15(26-21)9-27(23)18(16)19(11)29/h3-6,14-15,21,25-26H,7-10H2,1-2H3,(H2,24,31)/f/h24H2

InChI_3D 1S/C23H26N5O7S2/c1-11-17(25-7-8-36-37-13-5-3-12(4-6-13)28(32)33)20(30)16-14(10-35-22(24)31)23(34-2)21-15(26-21)9-27(23)18(16)19(11)29/h3-6,14-15,21,25-26H,7-10H2,1-2H3,(H2,24,31)(H,32,33)/t14-,15+,21+,23-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,22,23,14,21,8,5,6,15,16,7,10,9,12,11,17,13,18,26,27,24,25,28,31,30,32,29,33,35,34,37,36/E:(3,4)(5,6)(32,33)/F:m/E:m/CRV:28.5/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s10;s8s9;;;s7;s14;s16;s15s17;s8;;s15;;s22;s16s17;s9s14s18;s13;s10s22;s5;s28;d11;d12;d13;d28;s13s21;s18s20;s6;s23s36;s1;s2;s3;s4;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,7.0104,0;0,8.0104,0;1.7321,8.0104,0;0,7.0104,0;.866,6.5104,0;.866,8.5104,0;4.4152,4.7014,0;3.2709,9.1284,0;2.6831,6.7014,0;4.2219,8.8194,0;4.2219,7.8194,0;3.2709,7.5104,0;-.866,8.5104,0;1.2709,7.5104,0;3.5491,6.2014,0;-.866,5.5104,0;-.866,4.5104,0;5.088,8.3194,0;2.6831,8.3194,0;3.5491,4.2014,0;-.866,6.5104,0;0,-1,0;.866,-1.5,0;.866,5.5104,0;.866,9.5104,0;5.2812,4.2014,0;-.866,-1.5,0;4.4152,5.7014,0;2.2709,7.5104,0;0,3.0104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8379,9.3784,0;3.4743,9.5852,0;2.4797,6.2446,0;4.4253,9.2762,0;4.4253,7.3626,0;-1.116,8.0774,0;-.616,8.9434,0;-1.299,8.7604,0;1.2709,8.0104,0;1.2709,7.0104,0;.7709,7.5104,0;3.2991,5.7684,0;3.7991,6.6344,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,4.5104,0;-1.366,4.5104,0;5.588,8.3194,0;3.5491,3.7014,0;3.1161,4.4514,0;-1.299,6.7604,0;

Duplicates ChEBI195316_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195316_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195316_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195316_p0_t0.sdf

Formula	C₂₃H₂₅N₅O₇S₂
MW	547.6
InChIKey	ZNDJOCJUBZZAMN-PECIQRARNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.87
logP	3.1009
PSA	233.16
MR	142.737
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.3548
PM7_Total_Energy_ev	-6508.38278
PM7_Electronic_Energy_ev	-65696.75403
PM7_Dipole_Debye	7.17591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	-1.729
PM7_COSMO_Area_square_ang	433.72
PM7_COSMO_Volue_cubic_ang	615.43
PM7_Electron_Affinity_ev	1.729
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-5.3715
PM7_Electronigativity_ev	5.3715
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	3.960605662319835
OPENEYE_Name	[(2~{S},4~{S},6~{S},7~{R},8~{S})-7-methoxy-12-methyl-11-[2-[(4-nitrophenyl)disulfanyl]ethylamino]-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-8-yl]methyl carbamate
SMILES	c1cc(ccc1[N+](=O)[O-])SSCCNC2=C(C(=O)C3=C(C2=O)C(C4(N3CC5C4N5)OC)COC(=O)N)C
Canonical_SMILES	CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(=O)N)C(=O)C(=C(C1=O)C)NCCSSc1ccc(cc1)[N](=O)O
InChI	1/C23H25N5O7S2/c1-11-17(25-7-8-36-37-13-5-3-12(4-6-13)28(32)33)20(30)16-14(10-35-22(24)31)23(34-2)21-15(26-21)9-27(23)18(16)19(11)29/h3-6,14-15,21,25-26H,7-10H2,1-2H3,(H2,24,31)/f/h24H2
InChI_3D	1S/C23H26N5O7S2/c1-11-17(25-7-8-36-37-13-5-3-12(4-6-13)28(32)33)20(30)16-14(10-35-22(24)31)23(34-2)21-15(26-21)9-27(23)18(16)19(11)29/h3-6,14-15,21,25-26H,7-10H2,1-2H3,(H2,24,31)(H,32,33)/t14-,15+,21+,23-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,22,23,14,21,8,5,6,15,16,7,10,9,12,11,17,13,18,26,27,24,25,28,31,30,32,29,33,35,34,37,36/E:(3,4)(5,6)(32,33)/F:m/E:m/CRV:28.5/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s10;s8s9;;;s7;s14;s16;s15s17;s8;;s15;;s22;s16s17;s9s14s18;s13;s10s22;s5;s28;d11;d12;d13;d28;s13s21;s18s20;s6;s23s36;s1;s2;s3;s4;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,7.0104,0;0,8.0104,0;1.7321,8.0104,0;0,7.0104,0;.866,6.5104,0;.866,8.5104,0;4.4152,4.7014,0;3.2709,9.1284,0;2.6831,6.7014,0;4.2219,8.8194,0;4.2219,7.8194,0;3.2709,7.5104,0;-.866,8.5104,0;1.2709,7.5104,0;3.5491,6.2014,0;-.866,5.5104,0;-.866,4.5104,0;5.088,8.3194,0;2.6831,8.3194,0;3.5491,4.2014,0;-.866,6.5104,0;0,-1,0;.866,-1.5,0;.866,5.5104,0;.866,9.5104,0;5.2812,4.2014,0;-.866,-1.5,0;4.4152,5.7014,0;2.2709,7.5104,0;0,3.0104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8379,9.3784,0;3.4743,9.5852,0;2.4797,6.2446,0;4.4253,9.2762,0;4.4253,7.3626,0;-1.116,8.0774,0;-.616,8.9434,0;-1.299,8.7604,0;1.2709,8.0104,0;1.2709,7.0104,0;.7709,7.5104,0;3.2991,5.7684,0;3.7991,6.6344,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,4.5104,0;-1.366,4.5104,0;5.588,8.3194,0;3.5491,3.7014,0;3.1161,4.4514,0;-1.299,6.7604,0;
Duplicates	ChEBI195316_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195316_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195316_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195316_p0_t0.sdf