CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3499 (1316)

Formula C₁₇H₁₇N₇O₈S₄

MW 575.6

InChIKey SRZNHPXWXCNNDU-NMELYMGRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 15

HB_Donor 4

HB_Acceptor 10

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -1.19

logP -0.3684

PSA 321.13

MR 131.168

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.25586

PM7_Total_Energy_ev -6685.63521

PM7_Electronic_Energy_ev -56724.04255

PM7_Dipole_Debye 8.59132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -1.926

PM7_COSMO_Area_square_ang 482.72

PM7_COSMO_Volue_cubic_ang 582.19

PM7_Electron_Affinity_ev 1.926

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 7.373

PM7_Global_Hardness_ev 3.6865

PM7_Global_Softness_ev 0.27126000271260003

PM7_Chemical_Potential_ev -5.6125

PM7_Electronigativity_ev 5.6125

PM7_Back_Donation_Energy_ev -0.921625

PM7_Electrophilicity_ev 4.272366234911162

OPENEYE_Name (6~{R},7~{S})-7-[[4-(2-amino-1-carboxy-2-oxo-ethylidene)-1,3-dithietane-2-carbonyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1(nnnn1C)SCC2=C(N3C(=O)C(C3SC2)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)C(=O)O

Canonical_SMILES CO[C@@]1(NC(=O)[C@@H]2S/C(=C(C(=O)O)/C(=O)N)/S2)C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C

InChI 1/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/f/h19,27,29H,18H2

InChI_3D 1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/t13-,15+,17-/m0/s1

AuxInfo 1/1/N:15,16,11,17,3,7,2,8,10,9,6,4,12,5,13,1,14,23,24,18,19,20,21,22,27,29,28,31,26,30,25,32,35,36,34,33/E:(27,28)(29,30)(35,36)/F:15,16,11,17,3,7,2,8,10,9,6,4,12,5,13,1,14,23,24,18,19,20,21,22,27,29,31,28,30,26,25,32,35,36,34,33/E:(35,36)/rA:53cCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOSSSSHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s7;s7;;s3;s10;;s5s13;;;s3;d1;s18;d19;s1s15s20;s2s5s13;s8;s10s14;d5;d6;d8;d9;d10;s6;s9;s14s16;s4s12;s4s12;s11s13;s1s17;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s23;s23;s24;s30;s31;/rC:2.5973,-.504,0;-.8716,-.4998,0;;-6.9929,1.1398,0;-2.7429,.0003,0;-.8731,-1.4998,0;-7.7,1.8469,0;-8.6659,1.5881,0;-7.4412,2.8128,0;-4.9929,.1398,0;.0001,1.0055,0;-5.9929,.1398,0;-1.7374,1.0058,0;-2.7429,1.0058,0;3.7147,-1.8938,0;-2.7429,3.0058,0;.8653,-.5013,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;3.5094,-.9151,0;-1.7375,.0003,0;-8.9248,.6221,0;-4.4929,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-9.373,2.2952,0;-8.1483,3.5199,0;-4.4929,-.7263,0;-1.7399,-1.9985,0;-6.4753,3.0716,0;-2.7429,2.0058,0;-5.9929,1.1398,0;-6.9929,.1398,0;-.8713,1.5112,0;1.7305,-1.0026,0;.1718,1.4751,0;.4924,.9183,0;-5.9929,-.3602,0;-1.8679,1.4885,0;3.2254,-1.9965,0;4.2041,-1.7911,0;3.8174,-2.3831,0;-2.2429,3.0058,0;-3.2429,3.0058,0;-2.7429,3.5058,0;.6146,-.9339,0;1.1159,-.0687,0;-8.5712,.2686,0;-9.4077,.4927,0;-4.7429,1.4388,0;-1.7407,-2.4985,0;-6.3459,3.5546,0;

Duplicates ChEBI3499

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3499.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3499.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3499.sdf

Formula	C₁₇H₁₇N₇O₈S₄
MW	575.6
InChIKey	SRZNHPXWXCNNDU-NMELYMGRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	15
HB_Donor	4
HB_Acceptor	10
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-1.19
logP	-0.3684
PSA	321.13
MR	131.168
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.25586
PM7_Total_Energy_ev	-6685.63521
PM7_Electronic_Energy_ev	-56724.04255
PM7_Dipole_Debye	8.59132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-1.926
PM7_COSMO_Area_square_ang	482.72
PM7_COSMO_Volue_cubic_ang	582.19
PM7_Electron_Affinity_ev	1.926
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	7.373
PM7_Global_Hardness_ev	3.6865
PM7_Global_Softness_ev	0.27126000271260003
PM7_Chemical_Potential_ev	-5.6125
PM7_Electronigativity_ev	5.6125
PM7_Back_Donation_Energy_ev	-0.921625
PM7_Electrophilicity_ev	4.272366234911162
OPENEYE_Name	(6~{R},7~{S})-7-[[4-(2-amino-1-carboxy-2-oxo-ethylidene)-1,3-dithietane-2-carbonyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1(nnnn1C)SCC2=C(N3C(=O)C(C3SC2)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)C(=O)O
Canonical_SMILES	CO[C@@]1(NC(=O)[C@@H]2S/C(=C(C(=O)O)/C(=O)N)/S2)C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C
InChI	1/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/f/h19,27,29H,18H2
InChI_3D	1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/t13-,15+,17-/m0/s1
AuxInfo	1/1/N:15,16,11,17,3,7,2,8,10,9,6,4,12,5,13,1,14,23,24,18,19,20,21,22,27,29,28,31,26,30,25,32,35,36,34,33/E:(27,28)(29,30)(35,36)/F:15,16,11,17,3,7,2,8,10,9,6,4,12,5,13,1,14,23,24,18,19,20,21,22,27,29,31,28,30,26,25,32,35,36,34,33/E:(35,36)/rA:53cCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOSSSSHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s7;s7;;s3;s10;;s5s13;;;s3;d1;s18;d19;s1s15s20;s2s5s13;s8;s10s14;d5;d6;d8;d9;d10;s6;s9;s14s16;s4s12;s4s12;s11s13;s1s17;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s23;s23;s24;s30;s31;/rC:2.5973,-.504,0;-.8716,-.4998,0;;-6.9929,1.1398,0;-2.7429,.0003,0;-.8731,-1.4998,0;-7.7,1.8469,0;-8.6659,1.5881,0;-7.4412,2.8128,0;-4.9929,.1398,0;.0001,1.0055,0;-5.9929,.1398,0;-1.7374,1.0058,0;-2.7429,1.0058,0;3.7147,-1.8938,0;-2.7429,3.0058,0;.8653,-.5013,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;3.5094,-.9151,0;-1.7375,.0003,0;-8.9248,.6221,0;-4.4929,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-9.373,2.2952,0;-8.1483,3.5199,0;-4.4929,-.7263,0;-1.7399,-1.9985,0;-6.4753,3.0716,0;-2.7429,2.0058,0;-5.9929,1.1398,0;-6.9929,.1398,0;-.8713,1.5112,0;1.7305,-1.0026,0;.1718,1.4751,0;.4924,.9183,0;-5.9929,-.3602,0;-1.8679,1.4885,0;3.2254,-1.9965,0;4.2041,-1.7911,0;3.8174,-2.3831,0;-2.2429,3.0058,0;-3.2429,3.0058,0;-2.7429,3.5058,0;.6146,-.9339,0;1.1159,-.0687,0;-8.5712,.2686,0;-9.4077,.4927,0;-4.7429,1.4388,0;-1.7407,-2.4985,0;-6.3459,3.5546,0;
Duplicates	ChEBI3499
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3499.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3499.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3499.sdf