CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI431_s0 (125)

Formula C₂₅H₂₈N₂O₇S

MW 500.57

InChIKey VTZRKUFAIWPNRI-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.4

logP 3.1876

PSA 139.7

MR 132.339

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.08203

PM7_Total_Energy_ev -6063.21069

PM7_Electronic_Energy_ev -57169.83166

PM7_Dipole_Debye 6.48484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 455.7

PM7_COSMO_Volue_cubic_ang 588.53

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -4.793

PM7_Electronigativity_ev 4.793

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 2.740735981865903

OPENEYE_Name benzyl (2~{S})-2-[[(1~{S},2~{S},4~{S},5~{R})-5-(acetylsulfanylmethyl)-4-(1,3-benzodioxol-5-yl)-1-hydroxy-pyrrolidine-2-carbonyl]amino]propanoate

SMILES c1ccc(cc1)COC(=O)C(C)NC(=O)C2CC(C(N2O)CSC(=O)C)c3ccc4c(c3)OCO4

Canonical_SMILES CC(=O)SC[C@H]1[C@@H](C[C@H](N1O)C(=O)N[C@H](C(=O)OCc1ccccc1)C)c1ccc2c(c1)OCO2

InChI 1/C25H28N2O7S/c1-15(25(30)32-12-17-6-4-3-5-7-17)26-24(29)20-11-19(21(27(20)31)13-35-16(2)28)18-8-9-22-23(10-18)34-14-33-22/h3-10,15,19-21,31H,11-14H2,1-2H3,(H,26,29)/f/h26H

InChI_3D 1S/C25H28N2O7S/c1-15(25(30)32-12-17-6-4-3-5-7-17)26-24(29)20-11-19(21(27(20)31)13-35-16(2)28)18-8-9-22-23(10-18)34-14-33-22/h3-10,15,19-21,31H,11-14H2,1-2H3,(H,26,29)/t15-,19-,20-,21-/m0/s1

AuxInfo 1/1/N:22,21,1,2,3,5,6,4,7,8,16,23,24,17,25,15,10,9,18,19,20,11,12,13,14,27,26,30,28,29,33,34,31,32,35/E:(4,5)(6,7)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;;;;;s9s16;s13s16;s18;s15;;s10;s20;s14s22;s19s20;s13s25;d13;d14;d15;s11s17;s12s17;s26;s14s23;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s27;s33;/rC:-6.6577,5.1066,0;-5.6629,5.0044,0;-7.2483,4.2996,0;1.6296,-2.3333,0;-5.2546,4.0858,0;-6.84,3.3811,0;1.5281,-3.3338,0;-.0967,-2.1478,0;.8172,-1.7403,0;-5.8411,3.2695,0;.6061,-3.7355,0;-.2074,-3.1417,0;-1.9056,.241,0;-4.0343,1.3368,0;3.3151,2.6817,0;;-.7144,-4.6903,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.8161,3.5472,0;-3.2219,-.4907,0;-5.4349,2.3558,0;1.8142,1.8173,0;-3.6281,.4231,0;.5008,1.5426,0;-2.7143,.8292,0;-2.0108,-.7535,0;-3.446,2.1455,0;3.8142,1.8152,0;.2926,-4.6924,0;-1.0235,-3.7318,0;.4993,2.5426,0;-5.0287,1.442,0;2.3151,2.6828,0;-6.8608,5.5635,0;-5.3694,5.4091,0;-7.7455,4.3529,0;2.0862,-2.1296,0;-4.7572,4.0347,0;-7.1354,2.9776,0;1.9319,-3.6286,0;-.5004,-1.8528,0;.0518,-.4973,0;-.4893,-.1031,0;-.6632,-5.1877,0;-1.2037,-4.7932,0;1.4904,-.1047,0;-.5571,1.3845,0;1.7697,.7476,0;3.3833,3.7977,0;4.2488,3.2968,0;4.0665,3.98,0;-2.765,-.2876,0;-3.6788,-.6938,0;-3.0188,-.9476,0;-4.978,2.5589,0;-5.8918,2.1527,0;2.247,1.5668,0;1.3815,2.0678,0;-4.085,.22,0;-2.6617,1.3265,0;.0659,2.7919,0;

Duplicates ChEBI431_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI431_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI431_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI431_s0.sdf

Formula	C₂₅H₂₈N₂O₇S
MW	500.57
InChIKey	VTZRKUFAIWPNRI-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.4
logP	3.1876
PSA	139.7
MR	132.339
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.08203
PM7_Total_Energy_ev	-6063.21069
PM7_Electronic_Energy_ev	-57169.83166
PM7_Dipole_Debye	6.48484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	455.7
PM7_COSMO_Volue_cubic_ang	588.53
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-4.793
PM7_Electronigativity_ev	4.793
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	2.740735981865903
OPENEYE_Name	benzyl (2~{S})-2-[[(1~{S},2~{S},4~{S},5~{R})-5-(acetylsulfanylmethyl)-4-(1,3-benzodioxol-5-yl)-1-hydroxy-pyrrolidine-2-carbonyl]amino]propanoate
SMILES	c1ccc(cc1)COC(=O)C(C)NC(=O)C2CC(C(N2O)CSC(=O)C)c3ccc4c(c3)OCO4
Canonical_SMILES	CC(=O)SC[C@H]1[C@@H](C[C@H](N1O)C(=O)N[C@H](C(=O)OCc1ccccc1)C)c1ccc2c(c1)OCO2
InChI	1/C25H28N2O7S/c1-15(25(30)32-12-17-6-4-3-5-7-17)26-24(29)20-11-19(21(27(20)31)13-35-16(2)28)18-8-9-22-23(10-18)34-14-33-22/h3-10,15,19-21,31H,11-14H2,1-2H3,(H,26,29)/f/h26H
InChI_3D	1S/C25H28N2O7S/c1-15(25(30)32-12-17-6-4-3-5-7-17)26-24(29)20-11-19(21(27(20)31)13-35-16(2)28)18-8-9-22-23(10-18)34-14-33-22/h3-10,15,19-21,31H,11-14H2,1-2H3,(H,26,29)/t15-,19-,20-,21-/m0/s1
AuxInfo	1/1/N:22,21,1,2,3,5,6,4,7,8,16,23,24,17,25,15,10,9,18,19,20,11,12,13,14,27,26,30,28,29,33,34,31,32,35/E:(4,5)(6,7)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;;;;;s9s16;s13s16;s18;s15;;s10;s20;s14s22;s19s20;s13s25;d13;d14;d15;s11s17;s12s17;s26;s14s23;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s27;s33;/rC:-6.6577,5.1066,0;-5.6629,5.0044,0;-7.2483,4.2996,0;1.6296,-2.3333,0;-5.2546,4.0858,0;-6.84,3.3811,0;1.5281,-3.3338,0;-.0967,-2.1478,0;.8172,-1.7403,0;-5.8411,3.2695,0;.6061,-3.7355,0;-.2074,-3.1417,0;-1.9056,.241,0;-4.0343,1.3368,0;3.3151,2.6817,0;;-.7144,-4.6903,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.8161,3.5472,0;-3.2219,-.4907,0;-5.4349,2.3558,0;1.8142,1.8173,0;-3.6281,.4231,0;.5008,1.5426,0;-2.7143,.8292,0;-2.0108,-.7535,0;-3.446,2.1455,0;3.8142,1.8152,0;.2926,-4.6924,0;-1.0235,-3.7318,0;.4993,2.5426,0;-5.0287,1.442,0;2.3151,2.6828,0;-6.8608,5.5635,0;-5.3694,5.4091,0;-7.7455,4.3529,0;2.0862,-2.1296,0;-4.7572,4.0347,0;-7.1354,2.9776,0;1.9319,-3.6286,0;-.5004,-1.8528,0;.0518,-.4973,0;-.4893,-.1031,0;-.6632,-5.1877,0;-1.2037,-4.7932,0;1.4904,-.1047,0;-.5571,1.3845,0;1.7697,.7476,0;3.3833,3.7977,0;4.2488,3.2968,0;4.0665,3.98,0;-2.765,-.2876,0;-3.6788,-.6938,0;-3.0188,-.9476,0;-4.978,2.5589,0;-5.8918,2.1527,0;2.247,1.5668,0;1.3815,2.0678,0;-4.085,.22,0;-2.6617,1.3265,0;.0659,2.7919,0;
Duplicates	ChEBI431_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI431_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI431_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI431_s0.sdf