CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185443_s0_t0 (100071)

Formula C₁₅H₁₅N₃O₅S₂

MW 381.42

InChIKey IOFHZPVEQXTSQW-ONDATJABNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.59

logP 0.2334

PSA 170.43

MR 95.0563

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.73235

PM7_Total_Energy_ev -4431.99464

PM7_Electronic_Energy_ev -31769.33164

PM7_Dipole_Debye 4.94957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 360.36

PM7_COSMO_Volue_cubic_ang 409.66

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 8.164

PM7_Global_Hardness_ev 4.082

PM7_Global_Softness_ev 0.2449779519843214

PM7_Chemical_Potential_ev -5.241

PM7_Electronigativity_ev 5.241

PM7_Back_Donation_Energy_ev -1.0205

PM7_Electrophilicity_ev 3.3645371141597256

OPENEYE_Name (6~{S},7~{S})-3-(hydroxymethyl)-8-oxo-7-[[2-(4-pyridylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1cnccc1SCC(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)CO

Canonical_SMILES OCC1=C(C(=O)O)N2[C@@H](SC1)[C@H](C2=O)NC(=O)CSc1ccncc1

InChI 1/C15H15N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-4,11,14,19H,5-7H2,(H,17,20)(H,22,23)/f/h17,22H

InChI_3D 1S/C15H15N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-4,11,14,19H,5-7H2,(H,17,20)(H,22,23)/t11-,14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,14,11,15,7,5,10,12,6,8,13,9,16,18,17,23,21,19,20,22,25,24/E:(1,2)(3,4)(22,23)/F:1,2,3,4,14,11,15,7,5,10,12,6,8,13,9,16,18,17,23,21,19,22,20,25,24/E:(1,2)(3,4)/rA:40cCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;d6;;s6;;s7;s8;s12;s7;s10;s3d4;s6s8s13;s10s12;d8;d9;d10;s9;s14;s11s13;s5s15;s1;s2;s3;s4;s11;s11;s12;s13;s14;s14;s15;s15;s18;s22;s23;/rC:-7.7429,1.0087,0;-6.2404,.1412,0;-8.2455,.1382,0;-6.743,-.7293,0;-6.7429,1.0058,0;-.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;.8653,-.5013,0;-5.2429,1.8718,0;-7.7481,-.7353,0;-1.7375,.0003,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-.0079,-2.0011,0;1.7305,-1.0026,0;-.8713,1.5112,0;-6.2429,1.8718,0;-7.9923,1.4421,0;-5.7404,.1419,0;-8.7455,.1396,0;-6.4917,-1.1616,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;.6146,-.9339,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-3.9929,.5728,0;-.0087,-2.5011,0;2.1639,-.7533,0;

Duplicates ChEBI185443_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185443_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185443_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185443_s0_t0.sdf

Formula	C₁₅H₁₅N₃O₅S₂
MW	381.42
InChIKey	IOFHZPVEQXTSQW-ONDATJABNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.59
logP	0.2334
PSA	170.43
MR	95.0563
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.73235
PM7_Total_Energy_ev	-4431.99464
PM7_Electronic_Energy_ev	-31769.33164
PM7_Dipole_Debye	4.94957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	360.36
PM7_COSMO_Volue_cubic_ang	409.66
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	8.164
PM7_Global_Hardness_ev	4.082
PM7_Global_Softness_ev	0.2449779519843214
PM7_Chemical_Potential_ev	-5.241
PM7_Electronigativity_ev	5.241
PM7_Back_Donation_Energy_ev	-1.0205
PM7_Electrophilicity_ev	3.3645371141597256
OPENEYE_Name	(6~{S},7~{S})-3-(hydroxymethyl)-8-oxo-7-[[2-(4-pyridylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1cnccc1SCC(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)CO
Canonical_SMILES	OCC1=C(C(=O)O)N2[C@@H](SC1)[C@H](C2=O)NC(=O)CSc1ccncc1
InChI	1/C15H15N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-4,11,14,19H,5-7H2,(H,17,20)(H,22,23)/f/h17,22H
InChI_3D	1S/C15H15N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-4,11,14,19H,5-7H2,(H,17,20)(H,22,23)/t11-,14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,14,11,15,7,5,10,12,6,8,13,9,16,18,17,23,21,19,20,22,25,24/E:(1,2)(3,4)(22,23)/F:1,2,3,4,14,11,15,7,5,10,12,6,8,13,9,16,18,17,23,21,19,22,20,25,24/E:(1,2)(3,4)/rA:40cCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;d6;;s6;;s7;s8;s12;s7;s10;s3d4;s6s8s13;s10s12;d8;d9;d10;s9;s14;s11s13;s5s15;s1;s2;s3;s4;s11;s11;s12;s13;s14;s14;s15;s15;s18;s22;s23;/rC:-7.7429,1.0087,0;-6.2404,.1412,0;-8.2455,.1382,0;-6.743,-.7293,0;-6.7429,1.0058,0;-.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;.8653,-.5013,0;-5.2429,1.8718,0;-7.7481,-.7353,0;-1.7375,.0003,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-.0079,-2.0011,0;1.7305,-1.0026,0;-.8713,1.5112,0;-6.2429,1.8718,0;-7.9923,1.4421,0;-5.7404,.1419,0;-8.7455,.1396,0;-6.4917,-1.1616,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;.6146,-.9339,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-3.9929,.5728,0;-.0087,-2.5011,0;2.1639,-.7533,0;
Duplicates	ChEBI185443_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185443_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185443_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185443_s0_t0.sdf