CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15617_t1 (5024)

Formula C₃₃H₃₆N₄O₆

MW 584.67

InChIKey MLSLESYQTGVRDC-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 13

Unbranched_Chain 2

Chiral_Centers 1

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 3.55

logP 2.2883

PSA 165.04

MR 174.07

ABS 0.11

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.50648

PM7_Total_Energy_ev -7055.93578

PM7_Electronic_Energy_ev -76429.23679

PM7_Dipole_Debye 32.00497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.257

PM7_LUMO_Energy_ev 2.131

PM7_COSMO_Area_square_ang 526.63

PM7_COSMO_Volue_cubic_ang 779.87

PM7_Electron_Affinity_ev -2.131

PM7_Ionization_Energy_ev 3.257

PM7_Energy_Gap_ev 5.388

PM7_Global_Hardness_ev 2.694

PM7_Global_Softness_ev 0.3711952487008166

PM7_Chemical_Potential_ev -0.563

PM7_Electronigativity_ev 0.563

PM7_Back_Donation_Energy_ev -0.6735

PM7_Electrophilicity_ev 0.058828693392724576

OPENEYE_Name 3-[2-[(~{Z})-[(5~{Z})-3-(2-carboxylatoethyl)-5-[[(3~{Z},4~{R})-3-ethylidene-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([nH]c1CC2=NC(=O)C(=C2C)CC)C=c3c(c(c(=CC4=NC(=O)C(C4=CC)C)[nH]3)C)CCC(=O)[O-])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@@H](/C/2=C/C)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/h7,14-15,19,34-35H,8-13H2,1-6H3,(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/h7,14-15,19,34-35H,8-13H2,1-6H3,(H,38,39)(H,40,41)/b20-7-,25-14-,29-15-/t19-/m1/s1

AuxInfo 1/1/N:26,28,24,23,25,27,18,31,29,30,32,33,17,19,16,6,1,7,22,9,8,2,5,3,13,11,12,4,10,20,21,15,14,35,34,36,37,40,42,41,43,39,38/E:(38,39)(40,41)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;d5;d6;;s5;s6;s9;s7;s8;;s4w10;s3s11;w9;s12w13;;;s9s15;s1;s6;s7;s18;s22;;s2;s5;s8s28;s20s29;s21s30;s10s13;s3s4;d11s14;d12s15;d14;d15;d20;d21;s20;s21;s16;s17;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;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;-2.5154,2.5209,0;3.2865,3.6362,0;-3.5169,2.5209,0;2.6282,7.1269,0;2.4741,2.2373,0;-2.2089,1.5691,0;2.937,6.1759,0;2.3077,3.8486,0;-3.8287,1.5691,0;4.2502,7.1243,0;2.2648,1.2595,0;-1.2577,1.2604,0;1.6776,7.4374,0;1.9039,4.7634,0;2.7619,-2.4292,0;5.9827,1.1319,0;3.4401,7.7133,0;-.5888,-.8082,0;-1.9265,3.3291,0;4.0316,4.3031,0;.9335,6.7693,0;4.6126,9.0124,0;-4.6905,4.1403,0;1.5883,-.8097,0;4.2538,2.1373,0;-4.1037,3.3306,0;2.1751,-1.6195,0;5.1183,1.6346,0;1.8035,2.9797,0;.5008,1.5426,0;-3.0162,.9783,0;3.9374,6.1696,0;-4.7802,1.2614,0;5.2016,7.432,0;2.3541,-3.3422,0;5.9796,.1319,0;3.7566,-2.3258,0;6.8503,1.6292,0;2.6359,.9244,0;-1.412,.7848,0;-1.1034,1.736,0;1.5744,7.9266,0;1.4068,4.8173,0;3.1063,8.0856,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-2.3306,3.6235,0;-1.5224,3.0347,0;-1.6321,3.7332,0;3.6982,4.6757,0;4.3651,3.9305,0;4.4042,4.6365,0;1.2675,6.3973,0;.5995,7.1414,0;.5614,6.4353,0;4.9838,8.6774,0;4.2415,9.3474,0;4.9476,9.3836,0;-5.0953,3.8469,0;-4.2856,4.4337,0;-4.9839,4.5452,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.5052,2.5695,0;4.0025,1.7051,0;-4.5085,3.0372,0;-3.6988,3.624,0;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 ChEBI15617_t1;ChEBI47955_t1;ChEBI47957_t1;ChEBI57437_t1;ChEBI85275_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15617_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15617_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15617_t1.sdf

Formula	C₃₃H₃₆N₄O₆
MW	584.67
InChIKey	MLSLESYQTGVRDC-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	13
Unbranched_Chain	2
Chiral_Centers	1
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	3.55
logP	2.2883
PSA	165.04
MR	174.07
ABS	0.11
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.50648
PM7_Total_Energy_ev	-7055.93578
PM7_Electronic_Energy_ev	-76429.23679
PM7_Dipole_Debye	32.00497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.257
PM7_LUMO_Energy_ev	2.131
PM7_COSMO_Area_square_ang	526.63
PM7_COSMO_Volue_cubic_ang	779.87
PM7_Electron_Affinity_ev	-2.131
PM7_Ionization_Energy_ev	3.257
PM7_Energy_Gap_ev	5.388
PM7_Global_Hardness_ev	2.694
PM7_Global_Softness_ev	0.3711952487008166
PM7_Chemical_Potential_ev	-0.563
PM7_Electronigativity_ev	0.563
PM7_Back_Donation_Energy_ev	-0.6735
PM7_Electrophilicity_ev	0.058828693392724576
OPENEYE_Name	3-[2-[(~{Z})-[(5~{Z})-3-(2-carboxylatoethyl)-5-[[(3~{Z},4~{R})-3-ethylidene-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([nH]c1CC2=NC(=O)C(=C2C)CC)C=c3c(c(c(=CC4=NC(=O)C(C4=CC)C)[nH]3)C)CCC(=O)[O-])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@@H](/C/2=C/C)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/h7,14-15,19,34-35H,8-13H2,1-6H3,(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/h7,14-15,19,34-35H,8-13H2,1-6H3,(H,38,39)(H,40,41)/b20-7-,25-14-,29-15-/t19-/m1/s1
AuxInfo	1/1/N:26,28,24,23,25,27,18,31,29,30,32,33,17,19,16,6,1,7,22,9,8,2,5,3,13,11,12,4,10,20,21,15,14,35,34,36,37,40,42,41,43,39,38/E:(38,39)(40,41)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;d5;d6;;s5;s6;s9;s7;s8;;s4w10;s3s11;w9;s12w13;;;s9s15;s1;s6;s7;s18;s22;;s2;s5;s8s28;s20s29;s21s30;s10s13;s3s4;d11s14;d12s15;d14;d15;d20;d21;s20;s21;s16;s17;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;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;-2.5154,2.5209,0;3.2865,3.6362,0;-3.5169,2.5209,0;2.6282,7.1269,0;2.4741,2.2373,0;-2.2089,1.5691,0;2.937,6.1759,0;2.3077,3.8486,0;-3.8287,1.5691,0;4.2502,7.1243,0;2.2648,1.2595,0;-1.2577,1.2604,0;1.6776,7.4374,0;1.9039,4.7634,0;2.7619,-2.4292,0;5.9827,1.1319,0;3.4401,7.7133,0;-.5888,-.8082,0;-1.9265,3.3291,0;4.0316,4.3031,0;.9335,6.7693,0;4.6126,9.0124,0;-4.6905,4.1403,0;1.5883,-.8097,0;4.2538,2.1373,0;-4.1037,3.3306,0;2.1751,-1.6195,0;5.1183,1.6346,0;1.8035,2.9797,0;.5008,1.5426,0;-3.0162,.9783,0;3.9374,6.1696,0;-4.7802,1.2614,0;5.2016,7.432,0;2.3541,-3.3422,0;5.9796,.1319,0;3.7566,-2.3258,0;6.8503,1.6292,0;2.6359,.9244,0;-1.412,.7848,0;-1.1034,1.736,0;1.5744,7.9266,0;1.4068,4.8173,0;3.1063,8.0856,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-2.3306,3.6235,0;-1.5224,3.0347,0;-1.6321,3.7332,0;3.6982,4.6757,0;4.3651,3.9305,0;4.4042,4.6365,0;1.2675,6.3973,0;.5995,7.1414,0;.5614,6.4353,0;4.9838,8.6774,0;4.2415,9.3474,0;4.9476,9.3836,0;-5.0953,3.8469,0;-4.2856,4.4337,0;-4.9839,4.5452,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.5052,2.5695,0;4.0025,1.7051,0;-4.5085,3.0372,0;-3.6988,3.624,0;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	ChEBI15617_t1;ChEBI47955_t1;ChEBI47957_t1;ChEBI57437_t1;ChEBI85275_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15617_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15617_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15617_t1.sdf