CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3480_t0 (1292)

Formula C₁₈H₁₈N₆O₅S₂

MW 462.5

InChIKey OLVCFLKTBJRLHI-HYZZYECANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.7

logP 0.1032

PSA 201.14

MR 114.385

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.52672

PM7_Total_Energy_ev -5397.95196

PM7_Electronic_Energy_ev -44484.87757

PM7_Dipole_Debye 3.94

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev -1.237

PM7_COSMO_Area_square_ang 419.32

PM7_COSMO_Volue_cubic_ang 502.84

PM7_Electron_Affinity_ev 1.237

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -5.2665

PM7_Electronigativity_ev 5.2665

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 3.4416208276461098

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{R})-2-hydroxy-2-phenyl-acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)CSc4nnnn4C)O

Canonical_SMILES O[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)c1ccccc1

InChI 1/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/f/h19,28H

InChI_3D 1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1

AuxInfo 1/1/N:16,1,2,3,4,5,13,17,6,9,14,8,18,12,10,15,11,7,24,19,20,21,22,23,29,27,25,26,28,30,31/E:(3,4)(5,6)(28,29)/F:16,1,2,3,4,5,13,17,6,9,14,8,18,12,10,15,11,7,24,19,20,21,22,23,29,27,25,28,26,30,31/E:(3,4)(5,6)/rA:49cCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;;s8;;s9;s10;s14;;s9;s6s12;d7;s19;d20;s7s16s21;s8s10s15;s12s14;d10;d11;d12;s11;s18;s13s15;s7s17;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s24;s28;s29;/rC:-8.2533,1.8718,0;-7.7558,1.0043,0;-7.7558,2.7393,0;-6.7506,1.0043,0;-6.7506,2.7393,0;-6.2429,1.8718,0;2.5973,-.504,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;3.7147,-1.8938,0;.8653,-.5013,0;-5.2429,1.8718,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;3.5094,-.9151,0;-1.7375,.0003,0;-3.7429,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;-1.7399,-1.9985,0;-5.2429,2.8718,0;-.8713,1.5112,0;1.7305,-1.0026,0;-8.7533,1.8718,0;-8.0064,.5717,0;-8.0064,3.172,0;-6.5019,.5706,0;-6.5019,3.1731,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;3.2254,-1.9965,0;4.2041,-1.7911,0;3.8174,-2.3831,0;.6146,-.9339,0;1.1159,-.0687,0;-5.2429,1.3718,0;-3.9929,.5728,0;-1.7407,-2.4985,0;-4.8099,3.1218,0;

Duplicates ChEBI3480_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3480_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3480_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3480_t0.sdf

Formula	C₁₈H₁₈N₆O₅S₂
MW	462.5
InChIKey	OLVCFLKTBJRLHI-HYZZYECANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.7
logP	0.1032
PSA	201.14
MR	114.385
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.52672
PM7_Total_Energy_ev	-5397.95196
PM7_Electronic_Energy_ev	-44484.87757
PM7_Dipole_Debye	3.94
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	-1.237
PM7_COSMO_Area_square_ang	419.32
PM7_COSMO_Volue_cubic_ang	502.84
PM7_Electron_Affinity_ev	1.237
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-5.2665
PM7_Electronigativity_ev	5.2665
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	3.4416208276461098
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{R})-2-hydroxy-2-phenyl-acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)CSc4nnnn4C)O
Canonical_SMILES	O[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)c1ccccc1
InChI	1/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/f/h19,28H
InChI_3D	1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1
AuxInfo	1/1/N:16,1,2,3,4,5,13,17,6,9,14,8,18,12,10,15,11,7,24,19,20,21,22,23,29,27,25,26,28,30,31/E:(3,4)(5,6)(28,29)/F:16,1,2,3,4,5,13,17,6,9,14,8,18,12,10,15,11,7,24,19,20,21,22,23,29,27,25,28,26,30,31/E:(3,4)(5,6)/rA:49cCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;;s8;;s9;s10;s14;;s9;s6s12;d7;s19;d20;s7s16s21;s8s10s15;s12s14;d10;d11;d12;s11;s18;s13s15;s7s17;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s24;s28;s29;/rC:-8.2533,1.8718,0;-7.7558,1.0043,0;-7.7558,2.7393,0;-6.7506,1.0043,0;-6.7506,2.7393,0;-6.2429,1.8718,0;2.5973,-.504,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;3.7147,-1.8938,0;.8653,-.5013,0;-5.2429,1.8718,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;3.5094,-.9151,0;-1.7375,.0003,0;-3.7429,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;-1.7399,-1.9985,0;-5.2429,2.8718,0;-.8713,1.5112,0;1.7305,-1.0026,0;-8.7533,1.8718,0;-8.0064,.5717,0;-8.0064,3.172,0;-6.5019,.5706,0;-6.5019,3.1731,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;3.2254,-1.9965,0;4.2041,-1.7911,0;3.8174,-2.3831,0;.6146,-.9339,0;1.1159,-.0687,0;-5.2429,1.3718,0;-3.9929,.5728,0;-1.7407,-2.4985,0;-4.8099,3.1218,0;
Duplicates	ChEBI3480_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3480_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3480_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3480_t0.sdf