CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195316_p0_t1 (108452)

Formula C₂₃H₂₇N₅O₇S₂

MW 549.62

InChIKey ZNDJOCJUBZZAMN-LOZIHZBTNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.74

logP 2.0066

PSA 228.57

MR 146.538

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 286.92117

PM7_Total_Energy_ev -6519.42376

PM7_Electronic_Energy_ev -61778.6738

PM7_Dipole_Debye 30.39768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.905

PM7_LUMO_Energy_ev -8.001

PM7_COSMO_Area_square_ang 472.63

PM7_COSMO_Volue_cubic_ang 607.52

PM7_Electron_Affinity_ev 8.001

PM7_Ionization_Energy_ev 13.905

PM7_Energy_Gap_ev 5.904

PM7_Global_Hardness_ev 2.952

PM7_Global_Softness_ev 0.33875338753387535

PM7_Chemical_Potential_ev -10.953

PM7_Electronigativity_ev 10.953

PM7_Back_Donation_Energy_ev -0.738

PM7_Electrophilicity_ev 20.319818597560975

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

SMILES c1cc(ccc1N(=O)=O)SSCC[NH2+]C2=C(C(=O)C3=C(C2=O)C(C4(N3CC5C4[NH2+]5)OC)COC(=O)N)C

Canonical_SMILES CO[C@]12N(C[C@H]3[C@@H]2[NH2+]3)C2=C([C@H]1COC(=O)N)C(=O)C(=C(C2=O)C)[NH2+]CCSSc1ccc(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)/p+2/fC23H27N5O7S2/h25-26H,24H2/q+2

InChI_3D 1S/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)/p+2/t14-,15+,21+,23-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,22,23,14,21,8,5,6,15,16,7,10,9,12,11,17,13,18,25,28,27,24,26,30,29,31,32,33,35,34,37,36/E:(3,4)(5,6)(32,33)/F:m/E:m/CRV:28.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s10;s8s9;;;s7;s14;s16;s15s17;s8;;s15;;s22;s9s14s18;s13;s5;s16s17;s10s22;d11;d12;d13;d26;d26;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;s25;s25;s27;s27;s28;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,9.0104,0;1.732,8.0104,0;.866,9.5104,0;.866,7.5104,0;0,8.0104,0;1.732,9.0104,0;-3.9907,10.5545,0;1.0648,11.4021,0;-.7431,9.6795,0;.3217,12.0712,0;-.5443,11.5712,0;-.3364,10.5931,0;2.5981,7.5104,0;.6636,8.861,0;-2.2587,10.5545,0;.866,5.5104,0;.866,4.5104,0;.6581,10.4885,0;-3.9907,9.5545,0;0,-1,0;-.5443,12.5712,0;.866,6.5104,0;-.866,7.5104,0;2.5981,9.5104,0;-4.8568,11.0545,0;.866,-1.5,0;-.866,-1.5,0;-3.1247,11.0545,0;.1636,9.7271,0;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;1.4979,11.1521,0;1.3587,11.8066,0;-1.037,9.275,0;.6156,12.4757,0;-1.0416,11.519,0;2.3481,7.0774,0;2.8481,7.9434,0;3.0311,7.2604,0;1.0966,9.111,0;.2306,8.611,0;.9136,8.428,0;-2.5087,10.1215,0;-2.0087,10.9875,0;1.366,5.5104,0;.366,5.5104,0;.366,4.5104,0;1.366,4.5104,0;-4.4238,9.3045,0;-3.5577,9.3045,0;-.3733,13.0411,0;-1.0367,12.658,0;.366,6.5104,0;1.366,6.5104,0;

Duplicates ChEBI195316_p0_t1;ChEBI195316_p7_t0;ChEBI195316_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195316_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195316_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195316_p0_t1.sdf

Formula	C₂₃H₂₇N₅O₇S₂
MW	549.62
InChIKey	ZNDJOCJUBZZAMN-LOZIHZBTNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.74
logP	2.0066
PSA	228.57
MR	146.538
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	286.92117
PM7_Total_Energy_ev	-6519.42376
PM7_Electronic_Energy_ev	-61778.6738
PM7_Dipole_Debye	30.39768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.905
PM7_LUMO_Energy_ev	-8.001
PM7_COSMO_Area_square_ang	472.63
PM7_COSMO_Volue_cubic_ang	607.52
PM7_Electron_Affinity_ev	8.001
PM7_Ionization_Energy_ev	13.905
PM7_Energy_Gap_ev	5.904
PM7_Global_Hardness_ev	2.952
PM7_Global_Softness_ev	0.33875338753387535
PM7_Chemical_Potential_ev	-10.953
PM7_Electronigativity_ev	10.953
PM7_Back_Donation_Energy_ev	-0.738
PM7_Electrophilicity_ev	20.319818597560975
OPENEYE_Name	[(2~{S},4~{S},6~{S},7~{R},8~{S})-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2-aza-5-azoniatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-11-yl]-[2-[(4-nitrophenyl)disulfanyl]ethyl]ammonium
SMILES	c1cc(ccc1N(=O)=O)SSCC[NH2+]C2=C(C(=O)C3=C(C2=O)C(C4(N3CC5C4[NH2+]5)OC)COC(=O)N)C
Canonical_SMILES	CO[C@]12N(C[C@H]3[C@@H]2[NH2+]3)C2=C([C@H]1COC(=O)N)C(=O)C(=C(C2=O)C)[NH2+]CCSSc1ccc(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)/p+2/fC23H27N5O7S2/h25-26H,24H2/q+2
InChI_3D	1S/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)/p+2/t14-,15+,21+,23-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,22,23,14,21,8,5,6,15,16,7,10,9,12,11,17,13,18,25,28,27,24,26,30,29,31,32,33,35,34,37,36/E:(3,4)(5,6)(32,33)/F:m/E:m/CRV:28.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s10;s8s9;;;s7;s14;s16;s15s17;s8;;s15;;s22;s9s14s18;s13;s5;s16s17;s10s22;d11;d12;d13;d26;d26;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;s25;s25;s27;s27;s28;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,9.0104,0;1.732,8.0104,0;.866,9.5104,0;.866,7.5104,0;0,8.0104,0;1.732,9.0104,0;-3.9907,10.5545,0;1.0648,11.4021,0;-.7431,9.6795,0;.3217,12.0712,0;-.5443,11.5712,0;-.3364,10.5931,0;2.5981,7.5104,0;.6636,8.861,0;-2.2587,10.5545,0;.866,5.5104,0;.866,4.5104,0;.6581,10.4885,0;-3.9907,9.5545,0;0,-1,0;-.5443,12.5712,0;.866,6.5104,0;-.866,7.5104,0;2.5981,9.5104,0;-4.8568,11.0545,0;.866,-1.5,0;-.866,-1.5,0;-3.1247,11.0545,0;.1636,9.7271,0;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;1.4979,11.1521,0;1.3587,11.8066,0;-1.037,9.275,0;.6156,12.4757,0;-1.0416,11.519,0;2.3481,7.0774,0;2.8481,7.9434,0;3.0311,7.2604,0;1.0966,9.111,0;.2306,8.611,0;.9136,8.428,0;-2.5087,10.1215,0;-2.0087,10.9875,0;1.366,5.5104,0;.366,5.5104,0;.366,4.5104,0;1.366,4.5104,0;-4.4238,9.3045,0;-3.5577,9.3045,0;-.3733,13.0411,0;-1.0367,12.658,0;.366,6.5104,0;1.366,6.5104,0;
Duplicates	ChEBI195316_p0_t1;ChEBI195316_p7_t0;ChEBI195316_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195316_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195316_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195316_p0_t1.sdf