CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15617_t0 (5023)

Formula C₃₃H₃₈N₄O₆

MW 586.69

InChIKey XAVVMXGLKJSJDU-XUJUVXEQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 12

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 1.83

logP 5.2036

PSA 160.95

MR 177.618

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.11521

PM7_Total_Energy_ev -7082.60722

PM7_Electronic_Energy_ev -78177.58173

PM7_Dipole_Debye 2.38449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.995

PM7_LUMO_Energy_ev -1.494

PM7_COSMO_Area_square_ang 537.49

PM7_COSMO_Volue_cubic_ang 728.27

PM7_Electron_Affinity_ev 1.494

PM7_Ionization_Energy_ev 7.995

PM7_Energy_Gap_ev 6.501

PM7_Global_Hardness_ev 3.2505

PM7_Global_Softness_ev 0.3076449776957391

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -0.812625

PM7_Electrophilicity_ev 3.4625873327180434

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

SMILES c1(c(c([nH]c1C=C2C(=C(C(=O)N2)CC)C)C=C3C(=C(C(=N3)C=C4C(=CC)C(C(=O)N4)C)C)CCC(=O)O)CCC(=O)O)C

Canonical_SMILES CCC1=C(C)/C(=C/c2[nH]c(c(c2C)CCC(=O)O)/C=C/2N=C(C(=C2CCC(=O)O)C)/C=C/2NC(=O)[C@@H](C2=CC)C)/NC1=O

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/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H

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/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,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:26,28,24,23,25,27,18,31,29,30,32,33,17,19,16,6,1,7,22,9,8,2,5,3,13,11,12,4,10,20,21,15,14,35,34,36,37,42,40,43,41,39,38/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;d5;d6;;s5;s6;s9;s7;s8;;s4w10;s3w11;w9;w12s13;;;s9s15;s1;s6;s7;s18;s22;;s2;s5;s8s28;s20s29;s21s30;s10d13;s3s4;s11s14;s12s15;d14;d15;d20;d21;s20;s21;s16;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;s35;s36;s37;s42;s43;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3894,2.64,0;-2.3809,2.642,0;3.2865,3.6362,0;-2.277,3.6381,0;2.6282,7.1269,0;2.4741,2.2373,0;-1.466,2.2385,0;2.937,6.1759,0;2.3077,3.8486,0;-1.298,3.8496,0;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;-3.2458,2.1402,0;4.0316,4.3031,0;.9335,6.7693,0;4.6126,9.0124,0;-3.766,4.9734,0;1.5883,-.8097,0;4.2538,2.1373,0;-3.0215,4.3058,0;2.1751,-1.6195,0;5.1183,1.6346,0;1.8035,2.9797,0;.5008,1.5426,0;-.7947,2.9802,0;3.9374,6.1696,0;-.8933,4.764,0;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;-1.6291,.9257,0;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;-3.4968,2.5727,0;-3.6783,1.8893,0;-2.9949,1.7077,0;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;-3.4322,5.3456,0;-4.0998,4.6011,0;-4.1383,5.3072,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.5052,2.5695,0;4.0025,1.7051,0;-2.6877,4.678,0;-3.3553,3.9335,0;1.7703,-1.9129,0;2.58,-1.326,0;4.8669,1.2024,0;5.3696,2.0668,0;.5,2.0426,0;-.2974,2.9275,0;4.2296,5.7639,0;4.05,-2.7307,0;7.2825,1.3778,0;

Duplicates ChEBI15617_t0;ChEBI47955_t0;ChEBI47957_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15617_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15617_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15617_t0.sdf

Formula	C₃₃H₃₈N₄O₆
MW	586.69
InChIKey	XAVVMXGLKJSJDU-XUJUVXEQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	12
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	1.83
logP	5.2036
PSA	160.95
MR	177.618
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.11521
PM7_Total_Energy_ev	-7082.60722
PM7_Electronic_Energy_ev	-78177.58173
PM7_Dipole_Debye	2.38449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.995
PM7_LUMO_Energy_ev	-1.494
PM7_COSMO_Area_square_ang	537.49
PM7_COSMO_Volue_cubic_ang	728.27
PM7_Electron_Affinity_ev	1.494
PM7_Ionization_Energy_ev	7.995
PM7_Energy_Gap_ev	6.501
PM7_Global_Hardness_ev	3.2505
PM7_Global_Softness_ev	0.3076449776957391
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-0.812625
PM7_Electrophilicity_ev	3.4625873327180434
OPENEYE_Name	3-[2-[(~{Z})-[3-(2-carboxyethyl)-5-[(~{Z})-[(3~{Z},4~{R})-3-ethylidene-4-methyl-5-oxo-pyrrolidin-2-ylidene]methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(4-ethyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
SMILES	c1(c(c([nH]c1C=C2C(=C(C(=O)N2)CC)C)C=C3C(=C(C(=N3)C=C4C(=CC)C(C(=O)N4)C)C)CCC(=O)O)CCC(=O)O)C
Canonical_SMILES	CCC1=C(C)/C(=C/c2[nH]c(c(c2C)CCC(=O)O)/C=C/2N=C(C(=C2CCC(=O)O)C)/C=C/2NC(=O)[C@@H](C2=CC)C)/NC1=O
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/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/f/h36-38,40H
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/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,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:26,28,24,23,25,27,18,31,29,30,32,33,17,19,16,6,1,7,22,9,8,2,5,3,13,11,12,4,10,20,21,15,14,35,34,36,37,42,40,43,41,39,38/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;d5;d6;;s5;s6;s9;s7;s8;;s4w10;s3w11;w9;w12s13;;;s9s15;s1;s6;s7;s18;s22;;s2;s5;s8s28;s20s29;s21s30;s10d13;s3s4;s11s14;s12s15;d14;d15;d20;d21;s20;s21;s16;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;s35;s36;s37;s42;s43;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3894,2.64,0;-2.3809,2.642,0;3.2865,3.6362,0;-2.277,3.6381,0;2.6282,7.1269,0;2.4741,2.2373,0;-1.466,2.2385,0;2.937,6.1759,0;2.3077,3.8486,0;-1.298,3.8496,0;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;-3.2458,2.1402,0;4.0316,4.3031,0;.9335,6.7693,0;4.6126,9.0124,0;-3.766,4.9734,0;1.5883,-.8097,0;4.2538,2.1373,0;-3.0215,4.3058,0;2.1751,-1.6195,0;5.1183,1.6346,0;1.8035,2.9797,0;.5008,1.5426,0;-.7947,2.9802,0;3.9374,6.1696,0;-.8933,4.764,0;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;-1.6291,.9257,0;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;-3.4968,2.5727,0;-3.6783,1.8893,0;-2.9949,1.7077,0;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;-3.4322,5.3456,0;-4.0998,4.6011,0;-4.1383,5.3072,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.5052,2.5695,0;4.0025,1.7051,0;-2.6877,4.678,0;-3.3553,3.9335,0;1.7703,-1.9129,0;2.58,-1.326,0;4.8669,1.2024,0;5.3696,2.0668,0;.5,2.0426,0;-.2974,2.9275,0;4.2296,5.7639,0;4.05,-2.7307,0;7.2825,1.3778,0;
Duplicates	ChEBI15617_t0;ChEBI47955_t0;ChEBI47957_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15617_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15617_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15617_t0.sdf