CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29023_t1 (8558)

Formula C₃₃H₄₄N₄O₆

MW 592.73

InChIKey DAXBIMUFJVTMTD-KWHXPPFZNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 89

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 92

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.58

logP 3.1248

PSA 164.38

MR 174.429

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.67332

PM7_Total_Energy_ev -7168.33848

PM7_Electronic_Energy_ev -80847.72233

PM7_Dipole_Debye 19.92265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.194

PM7_LUMO_Energy_ev 3.741

PM7_COSMO_Area_square_ang 543.04

PM7_COSMO_Volue_cubic_ang 764.41

PM7_Electron_Affinity_ev -3.741

PM7_Ionization_Energy_ev 3.194

PM7_Energy_Gap_ev 6.935

PM7_Global_Hardness_ev 3.4675

PM7_Global_Softness_ev 0.2883922134102379

PM7_Chemical_Potential_ev 0.2735

PM7_Electronigativity_ev -0.2735

PM7_Back_Donation_Energy_ev -0.866875

PM7_Electrophilicity_ev 0.010786193222782984

OPENEYE_Name 3-[2-[(~{Z})-[(5~{Z})-3-(2-carboxylatoethyl)-5-[[(2~{R},3~{R},4~{R})-4-ethyl-3-methyl-5-oxo-pyrrolidin-2-yl]methylene]-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]propanoate

SMILES c1(c(c([nH]c1C=c2c(c(c(=CC3C(C(C(=O)N3)CC)C)[nH]2)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)/C=c/1[nH]/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/h13,15-16,19-21,26-27,34-35H,7-12,14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/fC33H44N4O6/h36-37H/q-2

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/h13,15-16,19-21,26-27,34-35H,7-12,14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b24-13-,28-15-/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:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;s5;s6;;;s3w7;;;s9;s10;s14;s15;s16;s17;s2;s6;s14;s17;;;s1;s4s18;s5;w8s19;s12s26;s13s28;s15s24;s16s25;s7s8;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;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;/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;1.3932,4.5608,0;-1.9711,1.4919,0;-1.7665,-2.4247,0;-5.6891,1.368,0;4.423,2.6509,0;1.9804,5.3701,0;4.2124,1.6718,0;1.3891,6.1784,0;3.2163,1.5672,0;.4368,5.8681,0;1.5883,-.8097,0;-3.7349,4.5372,0;4.8304,3.5642,0;.6746,7.7759,0;4.0196,7.2152,0;4.21,-1.0782,0;-.5888,-.8082,0;2.2648,1.2595,0;-3.9592,2.3717,0;-1.3032,5.6813,0;-1.1777,-1.6165,0;-4.8242,1.8698,0;3.2781,6.5443,0;4.2109,-.0782,0;-1.508,3.2116,0;.5008,1.5426,0;2.8096,2.4858,0;.4397,4.8635,0;3.4553,4.1456,0;1.7058,3.6109,0;-2.7609,-2.3189,0;-5.687,.368,0;-1.361,-3.3388,0;-6.5562,1.8661,0;-2.3425,1.1572,0;4.8983,2.4956,0;2.3525,5.0362,0;4.7095,1.6187,0;1.8215,6.4295,0;3.3199,1.078,0;.3321,6.357,0;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;4.3738,3.7679,0;5.287,3.3605,0;5.0341,4.0208,0;1.1311,7.9801,0;.2182,7.5718,0;.4705,8.2324,0;4.3551,6.8444,0;3.6842,7.586,0;4.3904,7.5506,0;3.71,-1.0778,0;4.71,-1.0786,0;4.2096,-1.5782,0;-.1847,-1.1027,0;-.993,-.5138,0;2.4186,.7837,0;2.1109,1.7352,0;-4.2101,2.8041,0;-3.7083,1.9392,0;-1.598,6.0852,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;-4.5733,1.4373,0;-5.0751,2.3023,0;3.6136,6.1735,0;2.9427,6.915,0;3.7109,-.0778,0;4.7109,-.0786,0;-1.0108,3.159,0;.5,2.0426,0;2.3209,2.5917,0;.0367,4.5677,0;

Duplicates ChEBI29023_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29023_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29023_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29023_t1.sdf

Formula	C₃₃H₄₄N₄O₆
MW	592.73
InChIKey	DAXBIMUFJVTMTD-KWHXPPFZNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	89
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	92
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.58
logP	3.1248
PSA	164.38
MR	174.429
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.67332
PM7_Total_Energy_ev	-7168.33848
PM7_Electronic_Energy_ev	-80847.72233
PM7_Dipole_Debye	19.92265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.194
PM7_LUMO_Energy_ev	3.741
PM7_COSMO_Area_square_ang	543.04
PM7_COSMO_Volue_cubic_ang	764.41
PM7_Electron_Affinity_ev	-3.741
PM7_Ionization_Energy_ev	3.194
PM7_Energy_Gap_ev	6.935
PM7_Global_Hardness_ev	3.4675
PM7_Global_Softness_ev	0.2883922134102379
PM7_Chemical_Potential_ev	0.2735
PM7_Electronigativity_ev	-0.2735
PM7_Back_Donation_Energy_ev	-0.866875
PM7_Electrophilicity_ev	0.010786193222782984
OPENEYE_Name	3-[2-[(~{Z})-[(5~{Z})-3-(2-carboxylatoethyl)-5-[[(2~{R},3~{R},4~{R})-4-ethyl-3-methyl-5-oxo-pyrrolidin-2-yl]methylene]-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]propanoate
SMILES	c1(c(c([nH]c1C=c2c(c(c(=CC3C(C(C(=O)N3)CC)C)[nH]2)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)/C=c/1[nH]/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/h13,15-16,19-21,26-27,34-35H,7-12,14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/fC33H44N4O6/h36-37H/q-2
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/h13,15-16,19-21,26-27,34-35H,7-12,14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b24-13-,28-15-/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:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;s5;s6;;;s3w7;;;s9;s10;s14;s15;s16;s17;s2;s6;s14;s17;;;s1;s4s18;s5;w8s19;s12s26;s13s28;s15s24;s16s25;s7s8;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;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;/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;1.3932,4.5608,0;-1.9711,1.4919,0;-1.7665,-2.4247,0;-5.6891,1.368,0;4.423,2.6509,0;1.9804,5.3701,0;4.2124,1.6718,0;1.3891,6.1784,0;3.2163,1.5672,0;.4368,5.8681,0;1.5883,-.8097,0;-3.7349,4.5372,0;4.8304,3.5642,0;.6746,7.7759,0;4.0196,7.2152,0;4.21,-1.0782,0;-.5888,-.8082,0;2.2648,1.2595,0;-3.9592,2.3717,0;-1.3032,5.6813,0;-1.1777,-1.6165,0;-4.8242,1.8698,0;3.2781,6.5443,0;4.2109,-.0782,0;-1.508,3.2116,0;.5008,1.5426,0;2.8096,2.4858,0;.4397,4.8635,0;3.4553,4.1456,0;1.7058,3.6109,0;-2.7609,-2.3189,0;-5.687,.368,0;-1.361,-3.3388,0;-6.5562,1.8661,0;-2.3425,1.1572,0;4.8983,2.4956,0;2.3525,5.0362,0;4.7095,1.6187,0;1.8215,6.4295,0;3.3199,1.078,0;.3321,6.357,0;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;4.3738,3.7679,0;5.287,3.3605,0;5.0341,4.0208,0;1.1311,7.9801,0;.2182,7.5718,0;.4705,8.2324,0;4.3551,6.8444,0;3.6842,7.586,0;4.3904,7.5506,0;3.71,-1.0778,0;4.71,-1.0786,0;4.2096,-1.5782,0;-.1847,-1.1027,0;-.993,-.5138,0;2.4186,.7837,0;2.1109,1.7352,0;-4.2101,2.8041,0;-3.7083,1.9392,0;-1.598,6.0852,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;-4.5733,1.4373,0;-5.0751,2.3023,0;3.6136,6.1735,0;2.9427,6.915,0;3.7109,-.0778,0;4.7109,-.0786,0;-1.0108,3.159,0;.5,2.0426,0;2.3209,2.5917,0;.0367,4.5677,0;
Duplicates	ChEBI29023_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29023_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29023_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29023_t1.sdf