CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3478_p0_t0 (1288)

Formula C₁₅H₁₄ClN₃O₄S

MW 367.81

InChIKey QYIYFLOTGYLRGG-PGYIFSQXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.28

logP 1.6504

PSA 138.03

MR 92.0409

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.0266

PM7_Total_Energy_ev -4213.48826

PM7_Electronic_Energy_ev -30727.01975

PM7_Dipole_Debye 3.36996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.346

PM7_LUMO_Energy_ev -1.033

PM7_COSMO_Area_square_ang 334.94

PM7_COSMO_Volue_cubic_ang 396.93

PM7_Electron_Affinity_ev 1.033

PM7_Ionization_Energy_ev 9.346

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -5.1895

PM7_Electronigativity_ev 5.1895

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 3.239613887886443

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{R})-2-amino-2-phenyl-acetyl]amino]-3-chloro-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)Cl)N

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

InChI 1/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/f/h18,22H

InChI_3D 1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,12,6,8,15,13,7,11,9,14,10,24,17,18,16,21,19,20,22,23/E:(2,3)(4,5)(22,23)/F:1,2,3,4,5,12,6,8,15,13,7,11,9,14,10,24,17,18,16,21,19,22,20,23/E:(2,3)(4,5)/rA:38cCCCCCCCCCCCCCCCNNNOOOOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;s8;s9;s13;s6s11;s7s9s14;s15;s11s13;d9;d10;d11;s10;s12s14;s8;s1;s2;s3;s4;s5;s12;s12;s13;s14;s15;s17;s17;s18;s22;/rC:-9.0033,1.8718,0;-8.5058,2.7393,0;-8.5058,1.0043,0;-7.5006,2.7393,0;-7.5006,1.0043,0;-6.9929,1.8718,0;-.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;-5.2429,1.8718,0;-1.7375,.0003,0;-5.2429,2.8718,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-.0079,-2.0011,0;-.8713,1.5112,0;.8653,-.5013,0;-9.5033,1.8718,0;-8.7564,3.172,0;-8.7564,.5717,0;-7.2519,3.1731,0;-7.2519,.5706,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-5.2429,1.3718,0;-5.6759,3.1218,0;-4.8099,3.1218,0;-3.9929,.5728,0;-.0087,-2.5011,0;

Duplicates ChEBI3478_p0_t0;ChEBI95194_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3478_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3478_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3478_p0_t0.sdf

Formula	C₁₅H₁₄ClN₃O₄S
MW	367.81
InChIKey	QYIYFLOTGYLRGG-PGYIFSQXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.28
logP	1.6504
PSA	138.03
MR	92.0409
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.0266
PM7_Total_Energy_ev	-4213.48826
PM7_Electronic_Energy_ev	-30727.01975
PM7_Dipole_Debye	3.36996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.346
PM7_LUMO_Energy_ev	-1.033
PM7_COSMO_Area_square_ang	334.94
PM7_COSMO_Volue_cubic_ang	396.93
PM7_Electron_Affinity_ev	1.033
PM7_Ionization_Energy_ev	9.346
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-5.1895
PM7_Electronigativity_ev	5.1895
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	3.239613887886443
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{R})-2-amino-2-phenyl-acetyl]amino]-3-chloro-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)Cl)N
Canonical_SMILES	N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)Cl
InChI	1/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/f/h18,22H
InChI_3D	1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,12,6,8,15,13,7,11,9,14,10,24,17,18,16,21,19,20,22,23/E:(2,3)(4,5)(22,23)/F:1,2,3,4,5,12,6,8,15,13,7,11,9,14,10,24,17,18,16,21,19,22,20,23/E:(2,3)(4,5)/rA:38cCCCCCCCCCCCCCCCNNNOOOOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;s8;s9;s13;s6s11;s7s9s14;s15;s11s13;d9;d10;d11;s10;s12s14;s8;s1;s2;s3;s4;s5;s12;s12;s13;s14;s15;s17;s17;s18;s22;/rC:-9.0033,1.8718,0;-8.5058,2.7393,0;-8.5058,1.0043,0;-7.5006,2.7393,0;-7.5006,1.0043,0;-6.9929,1.8718,0;-.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;-5.2429,1.8718,0;-1.7375,.0003,0;-5.2429,2.8718,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-.0079,-2.0011,0;-.8713,1.5112,0;.8653,-.5013,0;-9.5033,1.8718,0;-8.7564,3.172,0;-8.7564,.5717,0;-7.2519,3.1731,0;-7.2519,.5706,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-5.2429,1.3718,0;-5.6759,3.1218,0;-4.8099,3.1218,0;-3.9929,.5728,0;-.0087,-2.5011,0;
Duplicates	ChEBI3478_p0_t0;ChEBI95194_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3478_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3478_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3478_p0_t0.sdf