CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16790_t0 (5899)

Formula C₃₃H₃₆N₄O₆

MW 584.67

InChIKey ZQHDSLZHMAUUQK-XUJUVXEQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

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 1.53

logP 4.7745

PSA 160.95

MR 177.144

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.77625

PM7_Total_Energy_ev -7054.19413

PM7_Electronic_Energy_ev -76885.72869

PM7_Dipole_Debye 2.4861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.18

PM7_LUMO_Energy_ev -1.614

PM7_COSMO_Area_square_ang 531.34

PM7_COSMO_Volue_cubic_ang 730.88

PM7_Electron_Affinity_ev 1.614

PM7_Ionization_Energy_ev 8.18

PM7_Energy_Gap_ev 6.566

PM7_Global_Hardness_ev 3.283

PM7_Global_Softness_ev 0.3045994517209869

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -0.82075

PM7_Electrophilicity_ev 3.652240176667682

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

SMILES c1(c(c([nH]c1C=C2C(=C(C(=O)N2)C)C=C)C=C3C(=C(C(=N3)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C

Canonical_SMILES C=CC1=C(C)[C@H](NC1=O)CC1=N/C(=Cc2[nH]c(c(c2CCC(=O)O)C)/C=C/2NC(=O)C(=C2C=C)C)/C(=C1C)CCC(=O)O

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/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H

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/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,28-15-/t26-/m1/s1

AuxInfo 1/1/N:16,17,28,27,25,26,20,21,30,29,33,32,31,19,18,10,9,1,7,5,6,8,2,13,3,24,12,11,4,23,22,15,14,34,35,37,36,41,43,40,42,39,38/E:(38,39)(40,41)/F:16,17,28,27,25,26,20,21,30,29,33,32,31,19,18,10,9,1,7,5,6,8,2,13,3,24,12,11,4,23,22,15,14,34,35,37,36,43,41,42,40,39,38/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;d5;;d8;d6;s8;s5;s9;s6;s7;;;s4w11;s3w12;s5d16;s6d17;;;s10;s1;s7;s9;s10;s2;s8;s13s24;s22s29;s23s30;s11d13;s3s4;s12s15;s14s24;d14;d15;d22;d23;s22;s23;s16;s16;s17;s17;s18;s19;s20;s21;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;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;-1.5084,3.2113,0;1.2026,7.9863,0;-2.0091,4.0786,0;3.3894,2.64,0;3.2865,3.6362,0;.6122,7.1774,0;2.4741,2.2373,0;-2.1794,2.47,0;2.3077,3.8486,0;2.1521,7.6728,0;-2.9893,3.8727,0;.0749,3.9137,0;-.0805,9.1497,0;2.2648,1.2595,0;-1.9711,1.4919,0;-.514,3.1055,0;.8969,8.9385,0;2.7619,-2.4292,0;5.9827,1.1319,0;1.1972,6.3644,0;-.5888,-.8082,0;-1.6013,4.9917,0;4.0316,4.3031,0;-.3878,7.1807,0;1.5883,-.8097,0;4.2538,2.1373,0;1.9039,4.7634,0;2.1751,-1.6195,0;5.1183,1.6346,0;1.8035,2.9797,0;.5008,1.5426,0;-3.0947,2.8737,0;2.1534,6.6724,0;2.9622,8.2592,0;-3.7315,4.5429,0;2.3541,-3.3422,0;5.9796,.1319,0;3.7566,-2.3258,0;6.8503,1.6292,0;-.1279,4.3707,0;.5721,3.8608,0;-.4164,8.7793,0;-.2334,9.6258,0;2.6359,.9244,0;-2.3425,1.1572,0;-.3112,2.6484,0;1.2328,9.3089,0;.7633,6.1161,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-2.0578,5.1956,0;-1.1447,4.7878,0;-1.3973,5.4482,0;3.6982,4.6757,0;4.3651,3.9305,0;4.4042,4.6365,0;-.3894,6.6807,0;-.3861,7.6807,0;-.8878,7.1824,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.5052,2.5695,0;4.0025,1.7051,0;1.4465,4.5615,0;2.3613,4.9653,0;1.7703,-1.9129,0;2.58,-1.326,0;4.8669,1.2024,0;5.3696,2.0668,0;.5,2.0426,0;-3.5273,2.623,0;2.5578,6.3783,0;4.05,-2.7307,0;7.2825,1.3778,0;

Duplicates ChEBI16790_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16790_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16790_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16790_t0.sdf

Formula	C₃₃H₃₆N₄O₆
MW	584.67
InChIKey	ZQHDSLZHMAUUQK-XUJUVXEQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
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	1.53
logP	4.7745
PSA	160.95
MR	177.144
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.77625
PM7_Total_Energy_ev	-7054.19413
PM7_Electronic_Energy_ev	-76885.72869
PM7_Dipole_Debye	2.4861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.18
PM7_LUMO_Energy_ev	-1.614
PM7_COSMO_Area_square_ang	531.34
PM7_COSMO_Volue_cubic_ang	730.88
PM7_Electron_Affinity_ev	1.614
PM7_Ionization_Energy_ev	8.18
PM7_Energy_Gap_ev	6.566
PM7_Global_Hardness_ev	3.283
PM7_Global_Softness_ev	0.3045994517209869
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-0.82075
PM7_Electrophilicity_ev	3.652240176667682
OPENEYE_Name	3-[2-[(~{Z})-[3-(2-carboxyethyl)-4-methyl-5-[[(2~{R})-3-methyl-5-oxo-4-vinyl-1,2-dihydropyrrol-2-yl]methyl]pyrrol-2-ylidene]methyl]-4-methyl-5-[(~{Z})-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1~{H}-pyrrol-3-yl]propanoic acid
SMILES	c1(c(c([nH]c1C=C2C(=C(C(=O)N2)C)C=C)C=C3C(=C(C(=N3)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C
Canonical_SMILES	C=CC1=C(C)[C@H](NC1=O)CC1=N/C(=Cc2[nH]c(c(c2CCC(=O)O)C)/C=C/2NC(=O)C(=C2C=C)C)/C(=C1C)CCC(=O)O
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/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H
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/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,28-15-/t26-/m1/s1
AuxInfo	1/1/N:16,17,28,27,25,26,20,21,30,29,33,32,31,19,18,10,9,1,7,5,6,8,2,13,3,24,12,11,4,23,22,15,14,34,35,37,36,41,43,40,42,39,38/E:(38,39)(40,41)/F:16,17,28,27,25,26,20,21,30,29,33,32,31,19,18,10,9,1,7,5,6,8,2,13,3,24,12,11,4,23,22,15,14,34,35,37,36,43,41,42,40,39,38/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;d5;;d8;d6;s8;s5;s9;s6;s7;;;s4w11;s3w12;s5d16;s6d17;;;s10;s1;s7;s9;s10;s2;s8;s13s24;s22s29;s23s30;s11d13;s3s4;s12s15;s14s24;d14;d15;d22;d23;s22;s23;s16;s16;s17;s17;s18;s19;s20;s21;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;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;-1.5084,3.2113,0;1.2026,7.9863,0;-2.0091,4.0786,0;3.3894,2.64,0;3.2865,3.6362,0;.6122,7.1774,0;2.4741,2.2373,0;-2.1794,2.47,0;2.3077,3.8486,0;2.1521,7.6728,0;-2.9893,3.8727,0;.0749,3.9137,0;-.0805,9.1497,0;2.2648,1.2595,0;-1.9711,1.4919,0;-.514,3.1055,0;.8969,8.9385,0;2.7619,-2.4292,0;5.9827,1.1319,0;1.1972,6.3644,0;-.5888,-.8082,0;-1.6013,4.9917,0;4.0316,4.3031,0;-.3878,7.1807,0;1.5883,-.8097,0;4.2538,2.1373,0;1.9039,4.7634,0;2.1751,-1.6195,0;5.1183,1.6346,0;1.8035,2.9797,0;.5008,1.5426,0;-3.0947,2.8737,0;2.1534,6.6724,0;2.9622,8.2592,0;-3.7315,4.5429,0;2.3541,-3.3422,0;5.9796,.1319,0;3.7566,-2.3258,0;6.8503,1.6292,0;-.1279,4.3707,0;.5721,3.8608,0;-.4164,8.7793,0;-.2334,9.6258,0;2.6359,.9244,0;-2.3425,1.1572,0;-.3112,2.6484,0;1.2328,9.3089,0;.7633,6.1161,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-2.0578,5.1956,0;-1.1447,4.7878,0;-1.3973,5.4482,0;3.6982,4.6757,0;4.3651,3.9305,0;4.4042,4.6365,0;-.3894,6.6807,0;-.3861,7.6807,0;-.8878,7.1824,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.5052,2.5695,0;4.0025,1.7051,0;1.4465,4.5615,0;2.3613,4.9653,0;1.7703,-1.9129,0;2.58,-1.326,0;4.8669,1.2024,0;5.3696,2.0668,0;.5,2.0426,0;-3.5273,2.623,0;2.5578,6.3783,0;4.05,-2.7307,0;7.2825,1.3778,0;
Duplicates	ChEBI16790_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16790_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16790_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16790_t0.sdf