CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3506_p0_t0 (1326)

Formula C₁₈H₁₉N₃O₅S

MW 389.43

InChIKey WDLWHQDACQUCJR-RVJKNMGLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.03

logP 1.7358

PSA 158.26

MR 103.215

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.93325

PM7_Total_Energy_ev -4677.80255

PM7_Electronic_Energy_ev -36530.3591

PM7_Dipole_Debye 5.21167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.018

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 376.29

PM7_COSMO_Volue_cubic_ang 446.28

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 9.018

PM7_Energy_Gap_ev 8.29

PM7_Global_Hardness_ev 4.145

PM7_Global_Softness_ev 0.24125452352231605

PM7_Chemical_Potential_ev -4.873

PM7_Electronigativity_ev 4.873

PM7_Back_Donation_Energy_ev -1.03625

PM7_Electrophilicity_ev 2.8644305186972256

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{R})-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(~{E})-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1cc(ccc1C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)C=CC)N)O

Canonical_SMILES C/C=C/C1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)[C@@H](c1ccc(cc1)O)N

InChI 1/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/f/h20,25H

InChI_3D 1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/b3-2+/t12-,13-,17-/m1/s1

AuxInfo 1/1/N:17,11,10,1,2,3,4,14,5,7,6,18,15,8,13,9,16,12,20,21,19,25,24,22,23,26,27/E:(4,5)(6,7)(25,26)/F:17,11,10,1,2,3,4,14,5,7,6,18,15,8,13,9,16,12,20,21,19,25,24,22,26,23,27/E:(4,5)(6,7)/rA:46cCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7;w10;s8;;s7;s9;s15;s11;s5s13;s8s9s16;s18;s13s15;d9;d12;d13;s6;s12;s14s16;s1;s2;s3;s4;s10;s11;s14;s14;s15;s16;s17;s17;s17;s18;s20;s20;s21;s25;s26;/rC:-7.4904,1.0043,0;-7.4904,2.7393,0;-8.4956,1.0043,0;-8.4956,2.7393,0;-6.9929,1.8718,0;-9.0033,1.8718,0;;-.8716,-.4998,0;-2.7429,.0003,0;.8653,-.5013,0;1.732,-.0026,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;2.5973,-.504,0;-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;-10.0033,1.8718,0;-.0079,-2.0011,0;-.8713,1.5112,0;-7.2398,.5717,0;-7.2398,3.172,0;-8.7443,.5706,0;-8.7443,3.1731,0;.8645,-1.0013,0;1.7328,.4974,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;2.848,-.0713,0;2.3467,-.9366,0;3.0299,-.7546,0;-5.2429,1.3718,0;-5.6759,3.1218,0;-4.8099,3.1218,0;-3.9929,.5728,0;-10.2533,1.4388,0;-.0087,-2.5011,0;

Duplicates ChEBI3506_p0_t0;ChEBI110193_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3506_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3506_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3506_p0_t0.sdf

Formula	C₁₈H₁₉N₃O₅S
MW	389.43
InChIKey	WDLWHQDACQUCJR-RVJKNMGLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.03
logP	1.7358
PSA	158.26
MR	103.215
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.93325
PM7_Total_Energy_ev	-4677.80255
PM7_Electronic_Energy_ev	-36530.3591
PM7_Dipole_Debye	5.21167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.018
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	376.29
PM7_COSMO_Volue_cubic_ang	446.28
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	9.018
PM7_Energy_Gap_ev	8.29
PM7_Global_Hardness_ev	4.145
PM7_Global_Softness_ev	0.24125452352231605
PM7_Chemical_Potential_ev	-4.873
PM7_Electronigativity_ev	4.873
PM7_Back_Donation_Energy_ev	-1.03625
PM7_Electrophilicity_ev	2.8644305186972256
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{R})-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(~{E})-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1cc(ccc1C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)C=CC)N)O
Canonical_SMILES	C/C=C/C1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)[C@@H](c1ccc(cc1)O)N
InChI	1/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/f/h20,25H
InChI_3D	1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/b3-2+/t12-,13-,17-/m1/s1
AuxInfo	1/1/N:17,11,10,1,2,3,4,14,5,7,6,18,15,8,13,9,16,12,20,21,19,25,24,22,23,26,27/E:(4,5)(6,7)(25,26)/F:17,11,10,1,2,3,4,14,5,7,6,18,15,8,13,9,16,12,20,21,19,25,24,22,26,23,27/E:(4,5)(6,7)/rA:46cCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7;w10;s8;;s7;s9;s15;s11;s5s13;s8s9s16;s18;s13s15;d9;d12;d13;s6;s12;s14s16;s1;s2;s3;s4;s10;s11;s14;s14;s15;s16;s17;s17;s17;s18;s20;s20;s21;s25;s26;/rC:-7.4904,1.0043,0;-7.4904,2.7393,0;-8.4956,1.0043,0;-8.4956,2.7393,0;-6.9929,1.8718,0;-9.0033,1.8718,0;;-.8716,-.4998,0;-2.7429,.0003,0;.8653,-.5013,0;1.732,-.0026,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;2.5973,-.504,0;-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;-10.0033,1.8718,0;-.0079,-2.0011,0;-.8713,1.5112,0;-7.2398,.5717,0;-7.2398,3.172,0;-8.7443,.5706,0;-8.7443,3.1731,0;.8645,-1.0013,0;1.7328,.4974,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;2.848,-.0713,0;2.3467,-.9366,0;3.0299,-.7546,0;-5.2429,1.3718,0;-5.6759,3.1218,0;-4.8099,3.1218,0;-3.9929,.5728,0;-10.2533,1.4388,0;-.0087,-2.5011,0;
Duplicates	ChEBI3506_p0_t0;ChEBI110193_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3506_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3506_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3506_p0_t0.sdf