CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36748_t1 (11959)

Formula C₃₃H₃₆N₄O₆

MW 584.67

InChIKey LWJYNNIWDLIKTC-PYZHBALCNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.46

logP 2.4324

PSA 165.04

MR 174.07

ABS 0.11

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.83373

PM7_Total_Energy_ev -7055.2387

PM7_Electronic_Energy_ev -75252.92173

PM7_Dipole_Debye 40.67529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.084

PM7_LUMO_Energy_ev 1.694

PM7_COSMO_Area_square_ang 546.81

PM7_COSMO_Volue_cubic_ang 725.29

PM7_Electron_Affinity_ev -1.694

PM7_Ionization_Energy_ev 3.084

PM7_Energy_Gap_ev 4.778

PM7_Global_Hardness_ev 2.389

PM7_Global_Softness_ev 0.4185851820845542

PM7_Chemical_Potential_ev -0.695

PM7_Electronigativity_ev 0.695

PM7_Back_Donation_Energy_ev -0.59725

PM7_Electrophilicity_ev 0.1010935537881959

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

SMILES c1(c(c(=Cc2c(c(c([nH]2)CC3=NC(=O)C(=C3C)CC)C)CCC(=O)[O-])[nH]c1=CC4=NC(=O)C(=C4CC)C)CCC(=O)[O-])C

Canonical_SMILES CCC1=C(C)C(=NC1=O)Cc1[nH]c(c(c1C)CCC(=O)O)/C=c/1[nH]/c(=CC2=NC(=O)C(=C2CC)C)/c(c1CCC(=O)O)C

InChI 1/C33H38N4O6/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/h14-15,34-35H,7-13H2,1-6H3,(H,38,39)(H,40,41)/p-2/fC33H36N4O6/q-2

InChI_3D 1S/C33H38N4O6/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/h14-15,34-35H,7-13H2,1-6H3,(H,38,39)(H,40,41)/b25-14-,29-15-

AuxInfo 1/1/N:26,27,23,24,22,25,30,31,29,28,33,32,19,18,17,6,8,1,9,7,10,5,2,14,3,12,13,11,4,21,20,15,16,34,35,36,37,41,43,40,42,38,39/E:(38,39)(40,41)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s5;d7;d6;d5;s6;s7;d8;s9;s10;w4s11;w3s13;s12s14;;;s1;s6;s8;s9;;;s2;s5;s7s26;s10s27;s20s28;s21s29;s11s14;s3s4;d12s16;d13s15;d15;d16;d20;d21;s20;s21;s17;s18;s19;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3894,2.64,0;2.0054,6.5411,0;-3.0943,2.8735,0;3.2865,3.6362,0;-2.9904,3.8696,0;1.338,7.2878,0;2.4741,2.2373,0;1.5001,5.6783,0;-2.1794,2.47,0;2.3077,3.8486,0;-2.0114,4.081,0;.4206,6.8859,0;2.2648,1.2595,0;-1.9711,1.4919,0;1.9039,4.7634,0;2.7619,-2.4292,0;5.9827,1.1319,0;-.5888,-.8082,0;3.0005,6.6407,0;4.0316,4.3031,0;-3.7349,4.5372,0;-4.8242,1.8698,0;1.7633,9.242,0;1.5883,-.8097,0;4.2538,2.1373,0;-3.9592,2.3717,0;1.5507,8.2649,0;2.1751,-1.6195,0;5.1183,1.6346,0;1.8035,2.9797,0;.5008,1.5426,0;.5216,5.8864,0;-1.508,3.2116,0;-1.6067,4.9955,0;-.4429,7.3903,0;2.3541,-3.3422,0;5.9796,.1319,0;3.7566,-2.3258,0;6.8503,1.6292,0;2.6359,.9244,0;-2.3425,1.1572,0;2.3613,4.9653,0;1.4465,4.5615,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;3.0503,6.1432,0;2.9507,7.1382,0;3.498,6.6905,0;3.6982,4.6757,0;4.3651,3.9305,0;4.4042,4.6365,0;-3.4011,4.9095,0;-4.0687,4.165,0;-4.1072,4.871,0;-5.0751,2.3023,0;-4.5733,1.4373,0;-5.2567,1.6189,0;1.2747,9.3484,0;2.2519,9.1357,0;1.8696,9.7306,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.5052,2.5695,0;4.0025,1.7051,0;-4.2101,2.8041,0;-3.7083,1.9392,0;1.0621,8.3712,0;2.0392,8.1586,0;1.7703,-1.9129,0;2.58,-1.326,0;4.8669,1.2024,0;5.3696,2.0668,0;1.3062,2.9276,0;.5,2.0426,0;

Duplicates ChEBI36748_t1;ChEBI189061_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36748_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36748_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36748_t1.sdf

Formula	C₃₃H₃₆N₄O₆
MW	584.67
InChIKey	LWJYNNIWDLIKTC-PYZHBALCNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.46
logP	2.4324
PSA	165.04
MR	174.07
ABS	0.11
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.83373
PM7_Total_Energy_ev	-7055.2387
PM7_Electronic_Energy_ev	-75252.92173
PM7_Dipole_Debye	40.67529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.084
PM7_LUMO_Energy_ev	1.694
PM7_COSMO_Area_square_ang	546.81
PM7_COSMO_Volue_cubic_ang	725.29
PM7_Electron_Affinity_ev	-1.694
PM7_Ionization_Energy_ev	3.084
PM7_Energy_Gap_ev	4.778
PM7_Global_Hardness_ev	2.389
PM7_Global_Softness_ev	0.4185851820845542
PM7_Chemical_Potential_ev	-0.695
PM7_Electronigativity_ev	0.695
PM7_Back_Donation_Energy_ev	-0.59725
PM7_Electrophilicity_ev	0.1010935537881959
OPENEYE_Name	3-[2-[(~{Z})-[(5~{Z})-3-(2-carboxylatoethyl)-5-[(3-ethyl-4-methyl-5-oxo-pyrrol-2-yl)methylene]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(4-ethyl-3-methyl-5-oxo-pyrrol-2-yl)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoate
SMILES	c1(c(c(=Cc2c(c(c([nH]2)CC3=NC(=O)C(=C3C)CC)C)CCC(=O)[O-])[nH]c1=CC4=NC(=O)C(=C4CC)C)CCC(=O)[O-])C
Canonical_SMILES	CCC1=C(C)C(=NC1=O)Cc1[nH]c(c(c1C)CCC(=O)O)/C=c/1[nH]/c(=CC2=NC(=O)C(=C2CC)C)/c(c1CCC(=O)O)C
InChI	1/C33H38N4O6/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/h14-15,34-35H,7-13H2,1-6H3,(H,38,39)(H,40,41)/p-2/fC33H36N4O6/q-2
InChI_3D	1S/C33H38N4O6/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/h14-15,34-35H,7-13H2,1-6H3,(H,38,39)(H,40,41)/b25-14-,29-15-
AuxInfo	1/1/N:26,27,23,24,22,25,30,31,29,28,33,32,19,18,17,6,8,1,9,7,10,5,2,14,3,12,13,11,4,21,20,15,16,34,35,36,37,41,43,40,42,38,39/E:(38,39)(40,41)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s5;d7;d6;d5;s6;s7;d8;s9;s10;w4s11;w3s13;s12s14;;;s1;s6;s8;s9;;;s2;s5;s7s26;s10s27;s20s28;s21s29;s11s14;s3s4;d12s16;d13s15;d15;d16;d20;d21;s20;s21;s17;s18;s19;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3894,2.64,0;2.0054,6.5411,0;-3.0943,2.8735,0;3.2865,3.6362,0;-2.9904,3.8696,0;1.338,7.2878,0;2.4741,2.2373,0;1.5001,5.6783,0;-2.1794,2.47,0;2.3077,3.8486,0;-2.0114,4.081,0;.4206,6.8859,0;2.2648,1.2595,0;-1.9711,1.4919,0;1.9039,4.7634,0;2.7619,-2.4292,0;5.9827,1.1319,0;-.5888,-.8082,0;3.0005,6.6407,0;4.0316,4.3031,0;-3.7349,4.5372,0;-4.8242,1.8698,0;1.7633,9.242,0;1.5883,-.8097,0;4.2538,2.1373,0;-3.9592,2.3717,0;1.5507,8.2649,0;2.1751,-1.6195,0;5.1183,1.6346,0;1.8035,2.9797,0;.5008,1.5426,0;.5216,5.8864,0;-1.508,3.2116,0;-1.6067,4.9955,0;-.4429,7.3903,0;2.3541,-3.3422,0;5.9796,.1319,0;3.7566,-2.3258,0;6.8503,1.6292,0;2.6359,.9244,0;-2.3425,1.1572,0;2.3613,4.9653,0;1.4465,4.5615,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;3.0503,6.1432,0;2.9507,7.1382,0;3.498,6.6905,0;3.6982,4.6757,0;4.3651,3.9305,0;4.4042,4.6365,0;-3.4011,4.9095,0;-4.0687,4.165,0;-4.1072,4.871,0;-5.0751,2.3023,0;-4.5733,1.4373,0;-5.2567,1.6189,0;1.2747,9.3484,0;2.2519,9.1357,0;1.8696,9.7306,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.5052,2.5695,0;4.0025,1.7051,0;-4.2101,2.8041,0;-3.7083,1.9392,0;1.0621,8.3712,0;2.0392,8.1586,0;1.7703,-1.9129,0;2.58,-1.326,0;4.8669,1.2024,0;5.3696,2.0668,0;1.3062,2.9276,0;.5,2.0426,0;
Duplicates	ChEBI36748_t1;ChEBI189061_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36748_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36748_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36748_t1.sdf