CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39551_p7 (12789)

Formula C₁₉H₃₀N₄O₆S

MW 442.53

InChIKey PWBJTGRBTWYVSH-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 2.3212

PSA 142.63

MR 118.049

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.12499

PM7_Total_Energy_ev -5430.48492

PM7_Electronic_Energy_ev -51661.87854

PM7_Dipole_Debye 13.61866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.595

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 391.58

PM7_COSMO_Volue_cubic_ang 508.29

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 8.595

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -4.745

PM7_Electronigativity_ev 4.745

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 2.9240292207792207

OPENEYE_Name (2~{S})-2-[(2~{R},3~{S})-3-(methanesulfonamido)-1-[2-(pyrrolidin-1-ium-1-ylmethyl)oxazole-4-carbonyl]pyrrolidin-2-yl]-3-methyl-butanoate

SMILES c1c(nc(o1)C[NH+]2CCCC2)C(=O)N3CCC(C3C(C(=O)[O-])C(C)C)NS(=O)(=O)C

Canonical_SMILES CC([C@@H]([C@@H]1[C@H](CCN1C(=O)c1coc(n1)C[NH+]1CCCC1)NS(=O)(=O)C)C(=O)O)C

InChI 1/C19H30N4O6S/c1-12(2)16(19(25)26)17-13(21-30(3,27)28)6-9-23(17)18(24)14-11-29-15(20-14)10-22-7-4-5-8-22/h11-13,16-17,21H,4-10H2,1-3H3,(H,25,26)/f/h22H

InChI_3D 1S/C19H30N4O6S/c1-12(2)16(19(25)26)17-13(21-30(3,27)28)6-9-23(17)18(24)14-11-29-15(20-14)10-22-7-4-5-8-22/h11-13,16-17,21H,4-10H2,1-3H3,(H,25,26)/p+1/t13-,16-,17-/m0/s1

AuxInfo 1/1/N:14,15,16,6,7,8,9,10,11,17,1,19,12,2,3,18,13,4,5,20,23,22,21,24,25,29,26,27,28,30/E:(1,2)(4,5)(7,8)(25,26)(27,28)/F:m/E:m/CRV:30.6/rA:60cCCCCCCCCCCCCCCCCCCCNNN+NOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;;;s6;;s6;s7;s8;s8;s12;;;;s3;s5s13;s14s15s18;s2d3;s4s11s13;s9s10s17;s12;d4;d5;;;s1s3;s5;s16s23d26d27;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s23;s22;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;-2.689,-2.3755,0;4.2659,3.3848,0;5.1336,2.8848,0;.9018,-2.9276,0;3.5251,2.7132,0;4.9286,1.9045,0;.7945,-1.9335,0;-.013,-3.3352,0;-.6851,-2.5926,0;-2.3252,-.1693,0;-3.7217,-.3923,0;-1.2142,-6.355,0;2.2646,1.2597,0;-2.1022,-1.5658,0;-2.912,-.979,0;1.0014,0,0;-.1833,-1.7223,0;3.9296,1.7982,0;-1.4269,-4.3664,0;-1.5832,-.7024,0;-2.2811,-3.2886,0;-2.3149,-5.467,0;-.3262,-5.2544,0;.5007,1.5426,0;-3.6836,-2.2723,0;-1.3206,-5.3607,0;-.7821,1.1062,0;4.5591,3.7899,0;3.8935,3.7184,0;5.6095,2.7315,0;5.3363,3.3419,0;1.0569,-3.403,0;1.3907,-2.8227,0;3.2306,3.1173,0;3.092,2.4634,0;4.9295,1.4045,0;5.426,1.8535,0;1.2945,-1.9331,0;.8474,-1.4363,0;.2374,-3.7679,0;-1.019,-2.9648,0;-1.9203,-.4626,0;-2.7301,.1241,0;-2.0318,.2356,0;-4.0151,-.7971,0;-4.1266,-.0989,0;-3.4283,.0126,0;-1.7114,-6.4082,0;-.7171,-6.3019,0;-1.1611,-6.8522,0;2.4184,.7839,0;2.1107,1.7354,0;-1.8088,-1.1609,0;-3.2053,-1.3839,0;-1.884,-4.1638,0;4.0336,1.3091,0;

Duplicates ChEBI39551_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39551_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39551_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39551_p7.sdf

Formula	C₁₉H₃₀N₄O₆S
MW	442.53
InChIKey	PWBJTGRBTWYVSH-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	2.3212
PSA	142.63
MR	118.049
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.12499
PM7_Total_Energy_ev	-5430.48492
PM7_Electronic_Energy_ev	-51661.87854
PM7_Dipole_Debye	13.61866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.595
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	391.58
PM7_COSMO_Volue_cubic_ang	508.29
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	8.595
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-4.745
PM7_Electronigativity_ev	4.745
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	2.9240292207792207
OPENEYE_Name	(2~{S})-2-[(2~{R},3~{S})-3-(methanesulfonamido)-1-[2-(pyrrolidin-1-ium-1-ylmethyl)oxazole-4-carbonyl]pyrrolidin-2-yl]-3-methyl-butanoate
SMILES	c1c(nc(o1)C[NH+]2CCCC2)C(=O)N3CCC(C3C(C(=O)[O-])C(C)C)NS(=O)(=O)C
Canonical_SMILES	CC([C@@H]([C@@H]1[C@H](CCN1C(=O)c1coc(n1)C[NH+]1CCCC1)NS(=O)(=O)C)C(=O)O)C
InChI	1/C19H30N4O6S/c1-12(2)16(19(25)26)17-13(21-30(3,27)28)6-9-23(17)18(24)14-11-29-15(20-14)10-22-7-4-5-8-22/h11-13,16-17,21H,4-10H2,1-3H3,(H,25,26)/f/h22H
InChI_3D	1S/C19H30N4O6S/c1-12(2)16(19(25)26)17-13(21-30(3,27)28)6-9-23(17)18(24)14-11-29-15(20-14)10-22-7-4-5-8-22/h11-13,16-17,21H,4-10H2,1-3H3,(H,25,26)/p+1/t13-,16-,17-/m0/s1
AuxInfo	1/1/N:14,15,16,6,7,8,9,10,11,17,1,19,12,2,3,18,13,4,5,20,23,22,21,24,25,29,26,27,28,30/E:(1,2)(4,5)(7,8)(25,26)(27,28)/F:m/E:m/CRV:30.6/rA:60cCCCCCCCCCCCCCCCCCCCNNN+NOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;;;s6;;s6;s7;s8;s8;s12;;;;s3;s5s13;s14s15s18;s2d3;s4s11s13;s9s10s17;s12;d4;d5;;;s1s3;s5;s16s23d26d27;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s23;s22;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;-2.689,-2.3755,0;4.2659,3.3848,0;5.1336,2.8848,0;.9018,-2.9276,0;3.5251,2.7132,0;4.9286,1.9045,0;.7945,-1.9335,0;-.013,-3.3352,0;-.6851,-2.5926,0;-2.3252,-.1693,0;-3.7217,-.3923,0;-1.2142,-6.355,0;2.2646,1.2597,0;-2.1022,-1.5658,0;-2.912,-.979,0;1.0014,0,0;-.1833,-1.7223,0;3.9296,1.7982,0;-1.4269,-4.3664,0;-1.5832,-.7024,0;-2.2811,-3.2886,0;-2.3149,-5.467,0;-.3262,-5.2544,0;.5007,1.5426,0;-3.6836,-2.2723,0;-1.3206,-5.3607,0;-.7821,1.1062,0;4.5591,3.7899,0;3.8935,3.7184,0;5.6095,2.7315,0;5.3363,3.3419,0;1.0569,-3.403,0;1.3907,-2.8227,0;3.2306,3.1173,0;3.092,2.4634,0;4.9295,1.4045,0;5.426,1.8535,0;1.2945,-1.9331,0;.8474,-1.4363,0;.2374,-3.7679,0;-1.019,-2.9648,0;-1.9203,-.4626,0;-2.7301,.1241,0;-2.0318,.2356,0;-4.0151,-.7971,0;-4.1266,-.0989,0;-3.4283,.0126,0;-1.7114,-6.4082,0;-.7171,-6.3019,0;-1.1611,-6.8522,0;2.4184,.7839,0;2.1107,1.7354,0;-1.8088,-1.1609,0;-3.2053,-1.3839,0;-1.884,-4.1638,0;4.0336,1.3091,0;
Duplicates	ChEBI39551_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39551_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39551_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39551_p7.sdf