CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12587_p7 (10361)

Formula C₁₈H₂₁N₃O₄S₂

MW 407.5

InChIKey XFGOMLIRJYURLQ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 2.2449

PSA 160.88

MR 112.418

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.79401

PM7_Total_Energy_ev -4584.39095

PM7_Electronic_Energy_ev -40010.73158

PM7_Dipole_Debye 8.68975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.935

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 351.73

PM7_COSMO_Volue_cubic_ang 455.36

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 7.935

PM7_Energy_Gap_ev 7.073

PM7_Global_Hardness_ev 3.5365

PM7_Global_Softness_ev 0.28276544606249115

PM7_Chemical_Potential_ev -4.3985

PM7_Electronigativity_ev 4.3985

PM7_Back_Donation_Energy_ev -0.884125

PM7_Electrophilicity_ev 2.735303584052029

OPENEYE_Name (4~{R},5~{S},6~{S})-6-[(1~{R})-1-hydroxyethyl]-4-methyl-3-[4-[(5~{S})-5-methyl-2,5-dihydro-1~{H}-pyrrol-1-ium-3-yl]thiazol-2-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

SMILES c1c(nc(s1)SC2=C(N3C(=O)C(C3C2C)C(C)O)C(=O)[O-])C4=CC([NH2+]C4)C

Canonical_SMILES C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)Sc1scc(n1)C1=C[C@@H]([NH2+]C1)C)O

InChI 1/C18H21N3O4S2/c1-7-4-10(5-19-7)11-6-26-18(20-11)27-15-8(2)13-12(9(3)22)16(23)21(13)14(15)17(24)25/h4,6-9,12-13,19,22H,5H2,1-3H3,(H,24,25)/f/h19H

InChI_3D 1S/C18H21N3O4S2/c1-7-4-10(5-19-7)11-6-26-18(20-11)27-15-8(2)13-12(9(3)22)16(23)21(13)14(15)17(24)25/h4,6-9,12-13,19,22H,5H2,1-3H3,(H,24,25)/p+1/t7-,8+,9+,12+,13+/m0/s1

AuxInfo 1/1/N:15,16,17,4,10,1,11,12,18,5,2,13,14,6,7,8,9,3,20,19,21,25,22,23,24,26,27/E:(24,25)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNN+NOOO-OSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2d4;;d6;;s6;s5;s4;s7;s8;s12s13;s11;s12;;s13s17;s2d3;s10s11;s6s8s14;d8;d9;s9;s18;s1s3;s3s7;s1;s4;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s20;s25;s20;/rC:1.8391,2.4496,0;2.7058,1.9506,0;1.5001,.8658,0;4.486,1.8553,0;3.6194,2.3572,0;-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;3.8266,3.3371,0;5.2283,2.5254,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;6.2559,1.1088,0;-1.2994,2.4079,0;-4.5392,.5002,0;-3.5392,.5002,0;2.4962,.9714,0;4.8257,3.4412,0;-1.5392,-.4999,0;-3.2463,-1.207,0;-.9485,-2.5032,0;.6989,-1.9683,0;-3.5392,-.4998,0;1.0926,1.7839,0;1,-.0001,0;1.7878,2.9469,0;4.5383,1.3581,0;3.8267,3.8371,0;3.3293,3.3892,0;5.662,2.7742,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;5.8511,.8152,0;6.6606,1.4024,0;6.5495,.7041,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;-3.5392,1.0002,0;5.3018,3.594,0;-3.9722,-.7498,0;4.7229,3.9305,0;

Duplicates DB12587_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12587_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12587_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12587_p7.sdf

Formula	C₁₈H₂₁N₃O₄S₂
MW	407.5
InChIKey	XFGOMLIRJYURLQ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	2.2449
PSA	160.88
MR	112.418
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.79401
PM7_Total_Energy_ev	-4584.39095
PM7_Electronic_Energy_ev	-40010.73158
PM7_Dipole_Debye	8.68975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.935
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	351.73
PM7_COSMO_Volue_cubic_ang	455.36
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	7.935
PM7_Energy_Gap_ev	7.073
PM7_Global_Hardness_ev	3.5365
PM7_Global_Softness_ev	0.28276544606249115
PM7_Chemical_Potential_ev	-4.3985
PM7_Electronigativity_ev	4.3985
PM7_Back_Donation_Energy_ev	-0.884125
PM7_Electrophilicity_ev	2.735303584052029
OPENEYE_Name	(4~{R},5~{S},6~{S})-6-[(1~{R})-1-hydroxyethyl]-4-methyl-3-[4-[(5~{S})-5-methyl-2,5-dihydro-1~{H}-pyrrol-1-ium-3-yl]thiazol-2-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES	c1c(nc(s1)SC2=C(N3C(=O)C(C3C2C)C(C)O)C(=O)[O-])C4=CC([NH2+]C4)C
Canonical_SMILES	C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)Sc1scc(n1)C1=C[C@@H]([NH2+]C1)C)O
InChI	1/C18H21N3O4S2/c1-7-4-10(5-19-7)11-6-26-18(20-11)27-15-8(2)13-12(9(3)22)16(23)21(13)14(15)17(24)25/h4,6-9,12-13,19,22H,5H2,1-3H3,(H,24,25)/f/h19H
InChI_3D	1S/C18H21N3O4S2/c1-7-4-10(5-19-7)11-6-26-18(20-11)27-15-8(2)13-12(9(3)22)16(23)21(13)14(15)17(24)25/h4,6-9,12-13,19,22H,5H2,1-3H3,(H,24,25)/p+1/t7-,8+,9+,12+,13+/m0/s1
AuxInfo	1/1/N:15,16,17,4,10,1,11,12,18,5,2,13,14,6,7,8,9,3,20,19,21,25,22,23,24,26,27/E:(24,25)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNN+NOOO-OSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2d4;;d6;;s6;s5;s4;s7;s8;s12s13;s11;s12;;s13s17;s2d3;s10s11;s6s8s14;d8;d9;s9;s18;s1s3;s3s7;s1;s4;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s20;s25;s20;/rC:1.8391,2.4496,0;2.7058,1.9506,0;1.5001,.8658,0;4.486,1.8553,0;3.6194,2.3572,0;-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;3.8266,3.3371,0;5.2283,2.5254,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;6.2559,1.1088,0;-1.2994,2.4079,0;-4.5392,.5002,0;-3.5392,.5002,0;2.4962,.9714,0;4.8257,3.4412,0;-1.5392,-.4999,0;-3.2463,-1.207,0;-.9485,-2.5032,0;.6989,-1.9683,0;-3.5392,-.4998,0;1.0926,1.7839,0;1,-.0001,0;1.7878,2.9469,0;4.5383,1.3581,0;3.8267,3.8371,0;3.3293,3.3892,0;5.662,2.7742,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;5.8511,.8152,0;6.6606,1.4024,0;6.5495,.7041,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;-3.5392,1.0002,0;5.3018,3.594,0;-3.9722,-.7498,0;4.7229,3.9305,0;
Duplicates	DB12587_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12587_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12587_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12587_p7.sdf