CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16990_t1 (6057)

Formula C₃₃H₃₄N₄O₆

MW 582.65

InChIKey PPBKQIWJBJFQFM-JQJKCRRUNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.41

logP 3.0985

PSA 171.63

MR 171.242

ABS 0.11

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.0712

PM7_Total_Energy_ev -7028.08882

PM7_Electronic_Energy_ev -75421.3901

PM7_Dipole_Debye 10.77526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.297

PM7_LUMO_Energy_ev 2.777

PM7_COSMO_Area_square_ang 523.79

PM7_COSMO_Volue_cubic_ang 694.99

PM7_Electron_Affinity_ev -2.777

PM7_Ionization_Energy_ev 3.297

PM7_Energy_Gap_ev 6.074

PM7_Global_Hardness_ev 3.037

PM7_Global_Softness_ev 0.3292723081988805

PM7_Chemical_Potential_ev -0.26

PM7_Electronigativity_ev 0.26

PM7_Back_Donation_Energy_ev -0.75925

PM7_Electrophilicity_ev 0.01112940401712216

OPENEYE_Name 3-[2-[(~{E})-[(5~{E})-3-(2-carboxylatoethyl)-5-[(5-hydroxy-4-methyl-3-vinyl-1~{H}-pyrrol-2-yl)methylene]-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-5-[(3-methyl-5-oxo-4-vinyl-pyrrol-2-yl)methyl]-1~{H}-pyrrol-3-yl]propanoate

SMILES c1(c(c(=Cc2c(c(c([nH]2)CC3=NC(=O)C(=C3C)C=C)C)CCC(=O)[O-])[nH]c1=Cc4c(c(c([nH]4)O)C)C=C)CCC(=O)[O-])C

Canonical_SMILES C=CC1=C(C)C(=NC1=O)Cc1[nH]c(c(c1C)CCC(=O)O)/C=c1/[nH]/c(=C/c2[nH]c(c(c2C=C)C)O)/c(c1CCC(=O)O)C

InChI 1/C33H36N4O6/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/h7-8,14-15,34-35,37,42H,1-2,9-13H2,3-6H3,(H,38,39)(H,40,41)/p-2/fC33H34N4O6/q-2

InChI_3D 1S/C33H36N4O6/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/h7-8,14-15,34-35,37,42H,1-2,9-13H2,3-6H3,(H,38,39)(H,40,41)/b25-14+,29-15+

AuxInfo 1/1/N:17,18,28,26,25,27,21,22,30,29,33,32,20,19,31,12,2,1,11,9,10,4,3,6,5,14,13,8,7,24,23,16,15,35,34,37,36,41,43,40,42,39,38/E:(38,39)(40,41)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;s9;d10;d9;s12;s10;d11;;;w5s13;s6s14;s9d17;s10d18;;;s1;s2;s11;s12;s3;s4;w7s8;s23s29;s24s30;s5s7;s6s8;s13s16;d14s15;d15;s16;d23;d24;s23;s24;s17;s17;s18;s18;s19;s20;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s32;s32;s33;s33;s34;s35;s36;s39;/rC:;3.2873,3.6407,0;1.0015,0,0;3.3892,2.6444,0;-.3065,.9518,0;2.3093,3.8487,0;1.3133,.9518,0;2.4741,2.2373,0;-3.0943,2.8735,0;1.3377,7.2921,0;-2.9904,3.8696,0;2.0044,6.5447,0;-2.1794,2.47,0;1.5017,5.6784,0;.4234,6.8872,0;-2.0114,4.081,0;-3.9571,1.3717,0;2.5009,8.5754,0;-1.9711,1.4919,0;1.9055,4.7636,0;-3.9592,2.3717,0;1.5488,8.2695,0;2.7619,-2.4292,0;5.9849,1.1402,0;-.5888,-.8082,0;4.0315,4.3087,0;-3.7349,4.5372,0;2.9992,6.6458,0;1.5883,-.8097,0;4.2544,2.143,0;2.2648,1.2595,0;2.1751,-1.6195,0;5.1197,1.6416,0;.5008,1.5426,0;1.8037,2.9855,0;-1.508,3.2116,0;.5199,5.8914,0;-.4401,7.3915,0;-1.6067,4.9955,0;2.3541,-3.3422,0;6.8517,1.6388,0;3.7566,-2.3258,0;5.9833,.1402,0;-3.5235,1.1226,0;-4.3896,1.1207,0;2.8714,8.2396,0;2.6065,9.0641,0;-2.3425,1.1572,0;1.4481,4.5617,0;2.3629,4.9655,0;-4.3928,2.6207,0;1.1784,8.6053,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;4.3655,3.9366,0;3.6974,4.6808,0;4.4035,4.6427,0;-3.4011,4.9095,0;-4.0687,4.165,0;-4.1072,4.871,0;3.0498,6.1484,0;2.9487,7.1433,0;3.4967,6.6964,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.0037,1.7104,0;4.5051,2.5756,0;2.6359,.9244,0;1.7703,-1.9129,0;2.58,-1.326,0;5.3704,2.0742,0;4.869,1.209,0;.5,2.0426,0;1.3062,2.9354,0;-1.0108,3.159,0;-1.1096,5.0488,0;

Duplicates ChEBI16990_t1;ChEBI57977_t1;ChEBI72719_t1;ChEBI132996_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16990_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16990_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16990_t1.sdf

Formula	C₃₃H₃₄N₄O₆
MW	582.65
InChIKey	PPBKQIWJBJFQFM-JQJKCRRUNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.41
logP	3.0985
PSA	171.63
MR	171.242
ABS	0.11
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.0712
PM7_Total_Energy_ev	-7028.08882
PM7_Electronic_Energy_ev	-75421.3901
PM7_Dipole_Debye	10.77526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.297
PM7_LUMO_Energy_ev	2.777
PM7_COSMO_Area_square_ang	523.79
PM7_COSMO_Volue_cubic_ang	694.99
PM7_Electron_Affinity_ev	-2.777
PM7_Ionization_Energy_ev	3.297
PM7_Energy_Gap_ev	6.074
PM7_Global_Hardness_ev	3.037
PM7_Global_Softness_ev	0.3292723081988805
PM7_Chemical_Potential_ev	-0.26
PM7_Electronigativity_ev	0.26
PM7_Back_Donation_Energy_ev	-0.75925
PM7_Electrophilicity_ev	0.01112940401712216
OPENEYE_Name	3-[2-[(~{E})-[(5~{E})-3-(2-carboxylatoethyl)-5-[(5-hydroxy-4-methyl-3-vinyl-1~{H}-pyrrol-2-yl)methylene]-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-5-[(3-methyl-5-oxo-4-vinyl-pyrrol-2-yl)methyl]-1~{H}-pyrrol-3-yl]propanoate
SMILES	c1(c(c(=Cc2c(c(c([nH]2)CC3=NC(=O)C(=C3C)C=C)C)CCC(=O)[O-])[nH]c1=Cc4c(c(c([nH]4)O)C)C=C)CCC(=O)[O-])C
Canonical_SMILES	C=CC1=C(C)C(=NC1=O)Cc1[nH]c(c(c1C)CCC(=O)O)/C=c1/[nH]/c(=C/c2[nH]c(c(c2C=C)C)O)/c(c1CCC(=O)O)C
InChI	1/C33H36N4O6/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/h7-8,14-15,34-35,37,42H,1-2,9-13H2,3-6H3,(H,38,39)(H,40,41)/p-2/fC33H34N4O6/q-2
InChI_3D	1S/C33H36N4O6/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/h7-8,14-15,34-35,37,42H,1-2,9-13H2,3-6H3,(H,38,39)(H,40,41)/b25-14+,29-15+
AuxInfo	1/1/N:17,18,28,26,25,27,21,22,30,29,33,32,20,19,31,12,2,1,11,9,10,4,3,6,5,14,13,8,7,24,23,16,15,35,34,37,36,41,43,40,42,39,38/E:(38,39)(40,41)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;s9;d10;d9;s12;s10;d11;;;w5s13;s6s14;s9d17;s10d18;;;s1;s2;s11;s12;s3;s4;w7s8;s23s29;s24s30;s5s7;s6s8;s13s16;d14s15;d15;s16;d23;d24;s23;s24;s17;s17;s18;s18;s19;s20;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s32;s32;s33;s33;s34;s35;s36;s39;/rC:;3.2873,3.6407,0;1.0015,0,0;3.3892,2.6444,0;-.3065,.9518,0;2.3093,3.8487,0;1.3133,.9518,0;2.4741,2.2373,0;-3.0943,2.8735,0;1.3377,7.2921,0;-2.9904,3.8696,0;2.0044,6.5447,0;-2.1794,2.47,0;1.5017,5.6784,0;.4234,6.8872,0;-2.0114,4.081,0;-3.9571,1.3717,0;2.5009,8.5754,0;-1.9711,1.4919,0;1.9055,4.7636,0;-3.9592,2.3717,0;1.5488,8.2695,0;2.7619,-2.4292,0;5.9849,1.1402,0;-.5888,-.8082,0;4.0315,4.3087,0;-3.7349,4.5372,0;2.9992,6.6458,0;1.5883,-.8097,0;4.2544,2.143,0;2.2648,1.2595,0;2.1751,-1.6195,0;5.1197,1.6416,0;.5008,1.5426,0;1.8037,2.9855,0;-1.508,3.2116,0;.5199,5.8914,0;-.4401,7.3915,0;-1.6067,4.9955,0;2.3541,-3.3422,0;6.8517,1.6388,0;3.7566,-2.3258,0;5.9833,.1402,0;-3.5235,1.1226,0;-4.3896,1.1207,0;2.8714,8.2396,0;2.6065,9.0641,0;-2.3425,1.1572,0;1.4481,4.5617,0;2.3629,4.9655,0;-4.3928,2.6207,0;1.1784,8.6053,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;4.3655,3.9366,0;3.6974,4.6808,0;4.4035,4.6427,0;-3.4011,4.9095,0;-4.0687,4.165,0;-4.1072,4.871,0;3.0498,6.1484,0;2.9487,7.1433,0;3.4967,6.6964,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.0037,1.7104,0;4.5051,2.5756,0;2.6359,.9244,0;1.7703,-1.9129,0;2.58,-1.326,0;5.3704,2.0742,0;4.869,1.209,0;.5,2.0426,0;1.3062,2.9354,0;-1.0108,3.159,0;-1.1096,5.0488,0;
Duplicates	ChEBI16990_t1;ChEBI57977_t1;ChEBI72719_t1;ChEBI132996_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16990_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16990_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16990_t1.sdf