CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3485_t0 (1300)

Formula C₁₄H₁₃N₅O₅S₂

MW 395.41

InChIKey RTXOFQZKPXMALH-RZOUBBMZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 0.7382

PSA 211.75

MR 98.1684

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.20042

PM7_Total_Energy_ev -4652.02653

PM7_Electronic_Energy_ev -34930.99487

PM7_Dipole_Debye 9.81829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -1.193

PM7_COSMO_Area_square_ang 353.52

PM7_COSMO_Volue_cubic_ang 412.32

PM7_Electron_Affinity_ev 1.193

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 7.845

PM7_Global_Hardness_ev 3.9225

PM7_Global_Softness_ev 0.25493945188017847

PM7_Chemical_Potential_ev -5.1155

PM7_Electronigativity_ev 5.1155

PM7_Back_Donation_Energy_ev -0.980625

PM7_Electrophilicity_ev 3.335671159974506

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1c(nc(s1)N)C(=NO)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)C=C

Canonical_SMILES O/N=C(/c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C=C

InChI 1/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/f/h17,22H,15H2

InChI_3D 1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1

AuxInfo 1/1/N:7,8,12,1,4,2,9,13,5,11,6,14,10,3,18,15,19,16,17,22,20,21,23,24,26,25/E:(22,23)/F:7,8,12,1,4,2,9,13,5,11,6,14,10,3,18,15,19,16,17,22,20,23,21,24,26,25/rA:39cCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHH/rB:d1;;;d4;;;s4d7;s2;s5;s9;s4;s6;s13;s2d3;w9;s5s6s14;s3;s11s13;d6;d10;d11;s10;s16;s1s3;s12s14;s1;s7;s7;s8;s12;s12;s13;s14;s18;s18;s19;s23;s24;/rC:-6.7373,2.8437,0;-5.7429,2.7379,0;-6.0805,4.3242,0;;-.8716,-.4998,0;-2.7429,.0003,0;1.732,-.0026,0;.8653,-.5013,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-5.3368,3.6532,0;-5.7429,1.0058,0;-1.7375,.0003,0;-5.976,5.3187,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-.0079,-2.0011,0;-5.2429,.1398,0;-6.9499,3.8211,0;-.8713,1.5112,0;-7.0712,2.4716,0;1.7328,.4974,0;2.1647,-.2533,0;.8645,-1.0013,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;-.0087,-2.5011,0;-5.4929,-.2932,0;

Duplicates ChEBI3485_t0;ChEBI94470_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3485_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3485_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3485_t0.sdf

Formula	C₁₄H₁₃N₅O₅S₂
MW	395.41
InChIKey	RTXOFQZKPXMALH-RZOUBBMZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	0.7382
PSA	211.75
MR	98.1684
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.20042
PM7_Total_Energy_ev	-4652.02653
PM7_Electronic_Energy_ev	-34930.99487
PM7_Dipole_Debye	9.81829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-1.193
PM7_COSMO_Area_square_ang	353.52
PM7_COSMO_Volue_cubic_ang	412.32
PM7_Electron_Affinity_ev	1.193
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	7.845
PM7_Global_Hardness_ev	3.9225
PM7_Global_Softness_ev	0.25493945188017847
PM7_Chemical_Potential_ev	-5.1155
PM7_Electronigativity_ev	5.1155
PM7_Back_Donation_Energy_ev	-0.980625
PM7_Electrophilicity_ev	3.335671159974506
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1c(nc(s1)N)C(=NO)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)C=C
Canonical_SMILES	O/N=C(/c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C=C
InChI	1/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/f/h17,22H,15H2
InChI_3D	1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1
AuxInfo	1/1/N:7,8,12,1,4,2,9,13,5,11,6,14,10,3,18,15,19,16,17,22,20,21,23,24,26,25/E:(22,23)/F:7,8,12,1,4,2,9,13,5,11,6,14,10,3,18,15,19,16,17,22,20,23,21,24,26,25/rA:39cCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHH/rB:d1;;;d4;;;s4d7;s2;s5;s9;s4;s6;s13;s2d3;w9;s5s6s14;s3;s11s13;d6;d10;d11;s10;s16;s1s3;s12s14;s1;s7;s7;s8;s12;s12;s13;s14;s18;s18;s19;s23;s24;/rC:-6.7373,2.8437,0;-5.7429,2.7379,0;-6.0805,4.3242,0;;-.8716,-.4998,0;-2.7429,.0003,0;1.732,-.0026,0;.8653,-.5013,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-5.3368,3.6532,0;-5.7429,1.0058,0;-1.7375,.0003,0;-5.976,5.3187,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-.0079,-2.0011,0;-5.2429,.1398,0;-6.9499,3.8211,0;-.8713,1.5112,0;-7.0712,2.4716,0;1.7328,.4974,0;2.1647,-.2533,0;.8645,-1.0013,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;-.0087,-2.5011,0;-5.4929,-.2932,0;
Duplicates	ChEBI3485_t0;ChEBI94470_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3485_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3485_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3485_t0.sdf