CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29023_t0 (8557)

Formula C₃₃H₄₆N₄O₆

MW 594.75

InChIKey DEEUSUJLZQQESV-XUJUVXEQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 92

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.46

logP 4.6643

PSA 160.95

MR 178.722

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.72385

PM7_Total_Energy_ev -7193.08747

PM7_Electronic_Energy_ev -82209.69137

PM7_Dipole_Debye 7.21554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev -1.623

PM7_COSMO_Area_square_ang 542.5

PM7_COSMO_Volue_cubic_ang 768.5

PM7_Electron_Affinity_ev 1.623

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 6.963

PM7_Global_Hardness_ev 3.4815

PM7_Global_Softness_ev 0.28723251472066635

PM7_Chemical_Potential_ev -5.1045

PM7_Electronigativity_ev 5.1045

PM7_Back_Donation_Energy_ev -0.870375

PM7_Electrophilicity_ev 3.742053748384317

OPENEYE_Name 3-[2-[(~{Z})-[3-(2-carboxyethyl)-5-[[(2~{S},3~{R},4~{R})-4-ethyl-3-methyl-5-oxo-pyrrolidin-2-yl]methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[[(2~{S},3~{R},4~{R})-3-ethyl-4-methyl-5-oxo-pyrrolidin-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid

SMILES c1(c(c([nH]c1C=C2C(=C(C(=N2)CC3C(C(C(=O)N3)CC)C)C)CCC(=O)O)CC4C(C(C(=O)N4)C)CC)C)CCC(=O)O

Canonical_SMILES CC[C@H]1C(=O)N[C@H]([C@@H]1C)CC1=N/C(=Cc2[nH]c(c(c2CCC(=O)O)C)C[C@@H]2NC(=O)[C@@H]([C@H]2CC)C)/C(=C1C)CCC(=O)O

InChI 1/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H

InChI_3D 1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t16-,19-,20-,21-,26+,27+/m1/s1

AuxInfo 1/1/N:25,24,23,21,20,22,33,32,28,26,31,30,29,27,11,17,6,2,14,16,15,5,1,8,4,19,18,7,3,13,12,9,10,34,35,37,36,41,43,40,42,38,39/E:(38,39)(40,41)/F:25,24,23,21,20,22,33,32,28,26,31,30,29,27,11,17,6,2,14,16,15,5,1,8,4,19,18,7,3,13,12,9,10,34,35,37,36,43,41,42,40,38,39/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;s5;s6;;;s3w7;;;s9;s10;s14;s15;s16;s17;s2;s6;s14;s17;;;s1;s4s18;s5;s8s19;s12s26;s13s28;s15s24;s16s25;s7d8;s3s4;s9s18;s10s19;d9;d10;d12;d13;s12;s13;s11;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s35;s36;s37;s42;s43;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.0943,2.8735,0;-2.9904,3.8696,0;-2.1794,2.47,0;-2.0114,4.081,0;3.557,3.1507,0;-2.1556,7.2193,0;-1.9711,1.4919,0;-1.7665,-2.4247,0;-5.6891,1.368,0;4.423,2.6509,0;-1.2058,7.5319,0;4.2124,1.6718,0;-.6162,6.7223,0;3.2163,1.5672,0;-1.202,5.9099,0;1.5883,-.8097,0;-3.7349,4.5372,0;4.8304,3.5642,0;.6876,5.5549,0;-2.3316,10.0408,0;4.21,-1.0782,0;-.5888,-.8082,0;2.2648,1.2595,0;-3.9592,2.3717,0;-1.6067,4.9955,0;-1.1777,-1.6165,0;-4.8242,1.8698,0;-1.9222,9.1285,0;4.2109,-.0782,0;-1.508,3.2116,0;.5008,1.5426,0;2.8096,2.4858,0;-2.1579,6.2189,0;3.4553,4.1456,0;-2.9651,7.8064,0;-1.361,-3.3388,0;-5.687,.368,0;-2.7609,-2.3189,0;-6.5562,1.8661,0;-2.3425,1.1572,0;4.8983,2.4956,0;-.7733,7.7827,0;4.7095,1.6187,0;-.2453,7.0576,0;3.3199,1.078,0;-.7683,5.6612,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-3.4011,4.9095,0;-4.0687,4.165,0;-4.1072,4.871,0;5.287,3.3605,0;5.0341,4.0208,0;4.3738,3.7679,0;1.0211,5.9274,0;.354,5.1824,0;1.0601,5.2214,0;-1.8754,10.2455,0;-2.7878,9.8361,0;-2.5363,10.497,0;3.71,-1.0778,0;4.71,-1.0786,0;4.2096,-1.5782,0;-.993,-.5138,0;-.1847,-1.1027,0;2.4186,.7837,0;2.1109,1.7352,0;-4.2101,2.8041,0;-3.7083,1.9392,0;-1.1495,4.7931,0;-2.0639,5.1978,0;-.7736,-1.9109,0;-1.5818,-1.3221,0;-4.5733,1.4373,0;-5.0751,2.3023,0;-1.466,9.3332,0;-2.3784,8.9238,0;3.7109,-.0778,0;4.7109,-.0786,0;.5,2.0426,0;2.3209,2.5917,0;-2.5625,5.9251,0;-3.0553,-2.723,0;-6.9887,1.6152,0;

Duplicates ChEBI29023_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29023_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29023_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29023_t0.sdf

Formula	C₃₃H₄₆N₄O₆
MW	594.75
InChIKey	DEEUSUJLZQQESV-XUJUVXEQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	92
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.46
logP	4.6643
PSA	160.95
MR	178.722
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.72385
PM7_Total_Energy_ev	-7193.08747
PM7_Electronic_Energy_ev	-82209.69137
PM7_Dipole_Debye	7.21554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	-1.623
PM7_COSMO_Area_square_ang	542.5
PM7_COSMO_Volue_cubic_ang	768.5
PM7_Electron_Affinity_ev	1.623
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	6.963
PM7_Global_Hardness_ev	3.4815
PM7_Global_Softness_ev	0.28723251472066635
PM7_Chemical_Potential_ev	-5.1045
PM7_Electronigativity_ev	5.1045
PM7_Back_Donation_Energy_ev	-0.870375
PM7_Electrophilicity_ev	3.742053748384317
OPENEYE_Name	3-[2-[(~{Z})-[3-(2-carboxyethyl)-5-[[(2~{S},3~{R},4~{R})-4-ethyl-3-methyl-5-oxo-pyrrolidin-2-yl]methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[[(2~{S},3~{R},4~{R})-3-ethyl-4-methyl-5-oxo-pyrrolidin-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
SMILES	c1(c(c([nH]c1C=C2C(=C(C(=N2)CC3C(C(C(=O)N3)CC)C)C)CCC(=O)O)CC4C(C(C(=O)N4)C)CC)C)CCC(=O)O
Canonical_SMILES	CC[C@H]1C(=O)N[C@H]([C@@H]1C)CC1=N/C(=Cc2[nH]c(c(c2CCC(=O)O)C)C[C@@H]2NC(=O)[C@@H]([C@H]2CC)C)/C(=C1C)CCC(=O)O
InChI	1/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H
InChI_3D	1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t16-,19-,20-,21-,26+,27+/m1/s1
AuxInfo	1/1/N:25,24,23,21,20,22,33,32,28,26,31,30,29,27,11,17,6,2,14,16,15,5,1,8,4,19,18,7,3,13,12,9,10,34,35,37,36,41,43,40,42,38,39/E:(38,39)(40,41)/F:25,24,23,21,20,22,33,32,28,26,31,30,29,27,11,17,6,2,14,16,15,5,1,8,4,19,18,7,3,13,12,9,10,34,35,37,36,43,41,42,40,38,39/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;s5;s6;;;s3w7;;;s9;s10;s14;s15;s16;s17;s2;s6;s14;s17;;;s1;s4s18;s5;s8s19;s12s26;s13s28;s15s24;s16s25;s7d8;s3s4;s9s18;s10s19;d9;d10;d12;d13;s12;s13;s11;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s35;s36;s37;s42;s43;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.0943,2.8735,0;-2.9904,3.8696,0;-2.1794,2.47,0;-2.0114,4.081,0;3.557,3.1507,0;-2.1556,7.2193,0;-1.9711,1.4919,0;-1.7665,-2.4247,0;-5.6891,1.368,0;4.423,2.6509,0;-1.2058,7.5319,0;4.2124,1.6718,0;-.6162,6.7223,0;3.2163,1.5672,0;-1.202,5.9099,0;1.5883,-.8097,0;-3.7349,4.5372,0;4.8304,3.5642,0;.6876,5.5549,0;-2.3316,10.0408,0;4.21,-1.0782,0;-.5888,-.8082,0;2.2648,1.2595,0;-3.9592,2.3717,0;-1.6067,4.9955,0;-1.1777,-1.6165,0;-4.8242,1.8698,0;-1.9222,9.1285,0;4.2109,-.0782,0;-1.508,3.2116,0;.5008,1.5426,0;2.8096,2.4858,0;-2.1579,6.2189,0;3.4553,4.1456,0;-2.9651,7.8064,0;-1.361,-3.3388,0;-5.687,.368,0;-2.7609,-2.3189,0;-6.5562,1.8661,0;-2.3425,1.1572,0;4.8983,2.4956,0;-.7733,7.7827,0;4.7095,1.6187,0;-.2453,7.0576,0;3.3199,1.078,0;-.7683,5.6612,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-3.4011,4.9095,0;-4.0687,4.165,0;-4.1072,4.871,0;5.287,3.3605,0;5.0341,4.0208,0;4.3738,3.7679,0;1.0211,5.9274,0;.354,5.1824,0;1.0601,5.2214,0;-1.8754,10.2455,0;-2.7878,9.8361,0;-2.5363,10.497,0;3.71,-1.0778,0;4.71,-1.0786,0;4.2096,-1.5782,0;-.993,-.5138,0;-.1847,-1.1027,0;2.4186,.7837,0;2.1109,1.7352,0;-4.2101,2.8041,0;-3.7083,1.9392,0;-1.1495,4.7931,0;-2.0639,5.1978,0;-.7736,-1.9109,0;-1.5818,-1.3221,0;-4.5733,1.4373,0;-5.0751,2.3023,0;-1.466,9.3332,0;-2.3784,8.9238,0;3.7109,-.0778,0;4.7109,-.0786,0;.5,2.0426,0;2.3209,2.5917,0;-2.5625,5.9251,0;-3.0553,-2.723,0;-6.9887,1.6152,0;
Duplicates	ChEBI29023_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29023_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29023_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29023_t0.sdf