CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189061_t0 (103324)

Formula C₃₃H₃₆N₄O₆

MW 584.67

InChIKey CXQHEXWJGZEPFP-UVIDAEFLNA-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 0

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.15

logP 5.3477

PSA 160.95

MR 177.618

ABS 0.11

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.42645

PM7_Total_Energy_ev -7056.99746

PM7_Electronic_Energy_ev -75447.63716

PM7_Dipole_Debye 35.19151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.161

PM7_LUMO_Energy_ev 2.271

PM7_COSMO_Area_square_ang 542.1

PM7_COSMO_Volue_cubic_ang 727.64

PM7_Electron_Affinity_ev -2.271

PM7_Ionization_Energy_ev 3.161

PM7_Energy_Gap_ev 5.432

PM7_Global_Hardness_ev 2.716

PM7_Global_Softness_ev 0.36818851251840945

PM7_Chemical_Potential_ev -0.445

PM7_Electronigativity_ev 0.445

PM7_Back_Donation_Energy_ev -0.679

PM7_Electrophilicity_ev 0.036455265095729016

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

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

Canonical_SMILES CCC1=C(C)/C(=C/C2=N/C(=Cc3[nH]c(c(c3CCC(=O)O)C)/C=C/3NC(=O)C(=C3CC)C)/C(=C2C)CCC(=O)O)/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/h13-15,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/fC33H36N4O6/h36-37H/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/h13-15,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-

AuxInfo 1/1/N:26,27,23,24,22,25,30,31,29,28,33,32,19,18,17,6,8,1,9,7,10,5,2,14,3,12,13,11,4,21,20,15,16,34,35,36,37,39,43,38,42,40,41/E:(38,39)(40,41)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;d5;d7;d6;s5;s6;s7;s8;s9;s10;s4w11;s3w13;w12s14;;;s1;s6;s8;s9;;;s2;s5;s7s26;s10s27;s20s28;s21s29;s11d14;s3s4;s12s16;s13s15;s20;s21;d15;d16;d20;d21;s17;s18;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;s35;s36;s37;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3894,2.64,0;2.6282,7.1269,0;-3.0943,2.8735,0;3.2865,3.6362,0;-2.9904,3.8696,0;3.4401,7.7133,0;2.4741,2.2373,0;2.937,6.1759,0;-2.1794,2.47,0;2.3077,3.8486,0;-2.0114,4.081,0;4.2502,7.1243,0;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;1.6776,7.4374,0;4.0316,4.3031,0;-3.7349,4.5372,0;-4.8242,1.8698,0;3.4433,9.7133,0;1.5883,-.8097,0;4.2538,2.1373,0;-3.9592,2.3717,0;3.4417,8.7133,0;2.1751,-1.6195,0;5.1183,1.6346,0;1.8035,2.9797,0;.5008,1.5426,0;3.9374,6.1696,0;-1.508,3.2116,0;3.7566,-2.3258,0;6.8503,1.6292,0;-1.6067,4.9955,0;5.2016,7.432,0;2.3541,-3.3422,0;5.9796,.1319,0;2.6359,.9244,0;-2.3425,1.1572,0;1.4068,4.8173,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.8328,7.9127,0;1.5224,6.9621,0;1.2023,7.5926,0;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;3.9433,9.7125,0;2.9433,9.7141,0;3.4441,10.2133,0;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;3.9417,8.7125,0;2.9417,8.7141,0;1.7703,-1.9129,0;2.58,-1.326,0;4.8669,1.2024,0;5.3696,2.0668,0;.5,2.0426,0;4.2296,5.7639,0;-1.0108,3.159,0;

Duplicates ChEBI189061_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189061_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189061_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189061_t0.sdf

Formula	C₃₃H₃₆N₄O₆
MW	584.67
InChIKey	CXQHEXWJGZEPFP-UVIDAEFLNA-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	0
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.15
logP	5.3477
PSA	160.95
MR	177.618
ABS	0.11
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.42645
PM7_Total_Energy_ev	-7056.99746
PM7_Electronic_Energy_ev	-75447.63716
PM7_Dipole_Debye	35.19151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.161
PM7_LUMO_Energy_ev	2.271
PM7_COSMO_Area_square_ang	542.1
PM7_COSMO_Volue_cubic_ang	727.64
PM7_Electron_Affinity_ev	-2.271
PM7_Ionization_Energy_ev	3.161
PM7_Energy_Gap_ev	5.432
PM7_Global_Hardness_ev	2.716
PM7_Global_Softness_ev	0.36818851251840945
PM7_Chemical_Potential_ev	-0.445
PM7_Electronigativity_ev	0.445
PM7_Back_Donation_Energy_ev	-0.679
PM7_Electrophilicity_ev	0.036455265095729016
OPENEYE_Name	3-[2-[(~{Z})-[3-(2-carboxylatoethyl)-5-[(~{Z})-(4-ethyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoate
SMILES	c1(c(c([nH]c1C=C2C(=C(C(=O)N2)C)CC)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)CC)C)C)CCC(=O)[O-])CCC(=O)[O-])C
Canonical_SMILES	CCC1=C(C)/C(=C/C2=N/C(=Cc3[nH]c(c(c3CCC(=O)O)C)/C=C/3NC(=O)C(=C3CC)C)/C(=C2C)CCC(=O)O)/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/h13-15,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/fC33H36N4O6/h36-37H/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/h13-15,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-
AuxInfo	1/1/N:26,27,23,24,22,25,30,31,29,28,33,32,19,18,17,6,8,1,9,7,10,5,2,14,3,12,13,11,4,21,20,15,16,34,35,36,37,39,43,38,42,40,41/E:(38,39)(40,41)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;d5;d7;d6;s5;s6;s7;s8;s9;s10;s4w11;s3w13;w12s14;;;s1;s6;s8;s9;;;s2;s5;s7s26;s10s27;s20s28;s21s29;s11d14;s3s4;s12s16;s13s15;s20;s21;d15;d16;d20;d21;s17;s18;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;s35;s36;s37;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3894,2.64,0;2.6282,7.1269,0;-3.0943,2.8735,0;3.2865,3.6362,0;-2.9904,3.8696,0;3.4401,7.7133,0;2.4741,2.2373,0;2.937,6.1759,0;-2.1794,2.47,0;2.3077,3.8486,0;-2.0114,4.081,0;4.2502,7.1243,0;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;1.6776,7.4374,0;4.0316,4.3031,0;-3.7349,4.5372,0;-4.8242,1.8698,0;3.4433,9.7133,0;1.5883,-.8097,0;4.2538,2.1373,0;-3.9592,2.3717,0;3.4417,8.7133,0;2.1751,-1.6195,0;5.1183,1.6346,0;1.8035,2.9797,0;.5008,1.5426,0;3.9374,6.1696,0;-1.508,3.2116,0;3.7566,-2.3258,0;6.8503,1.6292,0;-1.6067,4.9955,0;5.2016,7.432,0;2.3541,-3.3422,0;5.9796,.1319,0;2.6359,.9244,0;-2.3425,1.1572,0;1.4068,4.8173,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.8328,7.9127,0;1.5224,6.9621,0;1.2023,7.5926,0;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;3.9433,9.7125,0;2.9433,9.7141,0;3.4441,10.2133,0;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;3.9417,8.7125,0;2.9417,8.7141,0;1.7703,-1.9129,0;2.58,-1.326,0;4.8669,1.2024,0;5.3696,2.0668,0;.5,2.0426,0;4.2296,5.7639,0;-1.0108,3.159,0;
Duplicates	ChEBI189061_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189061_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189061_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189061_t0.sdf