CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39551_p0 (12788)

Formula C₁₉H₃₀N₄O₆S

MW 442.53

InChIKey PWBJTGRBTWYVSH-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 10

HB_Donor 2

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 -0.6

logP 2.107

PSA 141.43

MR 117.086

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.62673

PM7_Total_Energy_ev -5431.91622

PM7_Electronic_Energy_ev -48577.23916

PM7_Dipole_Debye 3.35531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 421.33

PM7_COSMO_Volue_cubic_ang 511.73

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 8.912

PM7_Global_Hardness_ev 4.456

PM7_Global_Softness_ev 0.2244165170556553

PM7_Chemical_Potential_ev -4.732

PM7_Electronigativity_ev 4.732

PM7_Back_Donation_Energy_ev -1.114

PM7_Electrophilicity_ev 2.512547576301616

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

SMILES c1c(nc(o1)CN2CCCC2)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)CN1CCCC1)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/h25H

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)/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:14,15,16,6,7,8,9,10,11,17,1,19,12,2,3,18,13,4,5,20,23,22,21,24,29,25,26,27,28,30/E:(1,2)(4,5)(7,8)(27,28)/CRV:30.6/rA:60cCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;-2.689,-2.3755,0;4.8379,1.5632,0;4.5311,2.5165,0;.9018,-2.9276,0;4.0257,.9799,0;3.5296,2.5218,0;.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;3.216,1.5674,0;-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;5.2954,1.7648,0;5.0859,1.129,0;4.4811,3.014,0;5.0206,2.6187,0;1.0569,-3.403,0;1.3907,-2.8227,0;4.359,.6071,0;3.6906,.6088,0;3.0409,2.6277,0;3.5841,3.0188,0;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;2.1107,1.7354,0;2.4184,.7839,0;-1.8088,-1.1609,0;-3.2053,-1.3839,0;-1.884,-4.1638,0;-3.977,-2.6772,0;

Duplicates ChEBI39551_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39551_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39551_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39551_p0.sdf

Formula	C₁₉H₃₀N₄O₆S
MW	442.53
InChIKey	PWBJTGRBTWYVSH-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	10
HB_Donor	2
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	-0.6
logP	2.107
PSA	141.43
MR	117.086
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.62673
PM7_Total_Energy_ev	-5431.91622
PM7_Electronic_Energy_ev	-48577.23916
PM7_Dipole_Debye	3.35531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	421.33
PM7_COSMO_Volue_cubic_ang	511.73
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	8.912
PM7_Global_Hardness_ev	4.456
PM7_Global_Softness_ev	0.2244165170556553
PM7_Chemical_Potential_ev	-4.732
PM7_Electronigativity_ev	4.732
PM7_Back_Donation_Energy_ev	-1.114
PM7_Electrophilicity_ev	2.512547576301616
OPENEYE_Name	(2~{S})-2-[(2~{R},3~{S})-3-(methanesulfonamido)-1-[2-(pyrrolidin-1-ylmethyl)oxazole-4-carbonyl]pyrrolidin-2-yl]-3-methyl-butanoic acid
SMILES	c1c(nc(o1)CN2CCCC2)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)CN1CCCC1)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/h25H
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)/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:14,15,16,6,7,8,9,10,11,17,1,19,12,2,3,18,13,4,5,20,23,22,21,24,29,25,26,27,28,30/E:(1,2)(4,5)(7,8)(27,28)/CRV:30.6/rA:60cCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;-2.689,-2.3755,0;4.8379,1.5632,0;4.5311,2.5165,0;.9018,-2.9276,0;4.0257,.9799,0;3.5296,2.5218,0;.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;3.216,1.5674,0;-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;5.2954,1.7648,0;5.0859,1.129,0;4.4811,3.014,0;5.0206,2.6187,0;1.0569,-3.403,0;1.3907,-2.8227,0;4.359,.6071,0;3.6906,.6088,0;3.0409,2.6277,0;3.5841,3.0188,0;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;2.1107,1.7354,0;2.4184,.7839,0;-1.8088,-1.1609,0;-3.2053,-1.3839,0;-1.884,-4.1638,0;-3.977,-2.6772,0;
Duplicates	ChEBI39551_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39551_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39551_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39551_p0.sdf