CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189063_t0 (103326)

Formula C₃₃H₃₆N₄O₆

MW 584.67

InChIKey TXDMUDAXGMSXPS-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 14

Unbranched_Chain 2

Chiral_Centers 1

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 2.71

logP 4.6939

PSA 160.95

MR 176.826

ABS 0.11

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.89494

PM7_Total_Energy_ev -7056.7428

PM7_Electronic_Energy_ev -74863.99088

PM7_Dipole_Debye 41.14383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.094

PM7_LUMO_Energy_ev 2.323

PM7_COSMO_Area_square_ang 552.25

PM7_COSMO_Volue_cubic_ang 734.03

PM7_Electron_Affinity_ev -2.323

PM7_Ionization_Energy_ev 3.094

PM7_Energy_Gap_ev 5.417

PM7_Global_Hardness_ev 2.7085

PM7_Global_Softness_ev 0.3692080487354624

PM7_Chemical_Potential_ev -0.3855

PM7_Electronigativity_ev 0.3855

PM7_Back_Donation_Energy_ev -0.677125

PM7_Electrophilicity_ev 0.027434050212294628

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]-4-methyl-5-[[(2~{S})-4-methyl-5-oxo-3-vinyl-1,2-dihydropyrrol-2-yl]methyl]-1~{H}-pyrrol-3-yl]propanoate

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

Canonical_SMILES CCC1=C(C)/C(=C/C2=N/C(=Cc3[nH]c(c(c3CCC(=O)O)C)C[C@@H]3NC(=O)C(=C3C=C)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/h7,13,15,27,35H,1,8-12,14H2,2-6H3,(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/h7,13,15,27,35H,1,8-12,14H2,2-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,28-15-/t27-/m0/s1

AuxInfo 1/1/N:16,27,24,25,23,26,18,31,30,28,33,32,19,29,17,6,7,2,9,10,8,5,1,13,4,12,22,11,3,21,20,15,14,34,35,36,37,39,43,38,42,41,40/E:(38,39)(40,41)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;d5;d6;;d9;s5;s6;s7;s8;s9;;s3w11;s10d16;w12s13;;;s10;s2;s6;s7;s9;;s1;s4s22;s5;s8s27;s20s28;s21s30;s11d13;s3s4;s12s14;s15s22;s20;s21;d14;d15;d20;d21;s16;s16;s17;s18;s19;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;-3.0943,2.8735,0;-.117,5.9708,0;-2.9904,3.8696,0;.8632,5.7652,0;5.1366,2.8817,0;4.926,1.9026,0;-2.1794,2.47,0;-.6124,5.1022,0;-2.0114,4.081,0;.9729,4.7696,0;4.2706,3.3815,0;5.284,.2079,0;-1.9711,1.4919,0;5.5942,1.1586,0;-1.6067,4.9955,0;-1.7665,-2.4247,0;-5.6891,1.368,0;3.9299,1.7979,0;1.5883,-.8097,0;-.5273,6.8827,0;-3.7349,4.5372,0;6.0506,3.2874,0;2.3443,7.1091,0;-.5888,-.8082,0;2.2648,1.2595,0;-3.9592,2.3717,0;1.6037,6.4371,0;-1.1777,-1.6165,0;-4.8242,1.8698,0;-1.508,3.2116,0;.5008,1.5426,0;.0564,4.3582,0;3.5232,2.7165,0;-1.361,-3.3388,0;-6.5562,1.8661,0;1.8409,4.2731,0;4.1689,4.3763,0;-2.7609,-2.3189,0;-5.687,.368,0;4.7948,.1046,0;5.6181,-.1641,0;-2.3425,1.1572,0;6.0834,1.2619,0;-1.9015,5.3993,0;4.0335,1.3088,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-.9833,6.6776,0;-.0714,7.0879,0;-.7325,7.3387,0;-3.4011,4.9095,0;-4.0687,4.165,0;-4.1072,4.871,0;6.2535,2.8303,0;5.8478,3.7444,0;6.5076,3.4902,0;2.6803,6.7388,0;2.0083,7.4794,0;2.7146,7.4451,0;-.1847,-1.1027,0;-.993,-.5138,0;2.4186,.7837,0;2.1109,1.7352,0;-4.2101,2.8041,0;-3.7083,1.9392,0;1.9397,6.0669,0;1.2677,6.8074,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;-4.5733,1.4373,0;-5.0751,2.3023,0;.5,2.0426,0;-.047,3.869,0;3.0345,2.8224,0;

Duplicates ChEBI189063_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189063_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189063_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189063_t0.sdf

Formula	C₃₃H₃₆N₄O₆
MW	584.67
InChIKey	TXDMUDAXGMSXPS-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	14
Unbranched_Chain	2
Chiral_Centers	1
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	2.71
logP	4.6939
PSA	160.95
MR	176.826
ABS	0.11
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.89494
PM7_Total_Energy_ev	-7056.7428
PM7_Electronic_Energy_ev	-74863.99088
PM7_Dipole_Debye	41.14383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.094
PM7_LUMO_Energy_ev	2.323
PM7_COSMO_Area_square_ang	552.25
PM7_COSMO_Volue_cubic_ang	734.03
PM7_Electron_Affinity_ev	-2.323
PM7_Ionization_Energy_ev	3.094
PM7_Energy_Gap_ev	5.417
PM7_Global_Hardness_ev	2.7085
PM7_Global_Softness_ev	0.3692080487354624
PM7_Chemical_Potential_ev	-0.3855
PM7_Electronigativity_ev	0.3855
PM7_Back_Donation_Energy_ev	-0.677125
PM7_Electrophilicity_ev	0.027434050212294628
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]-4-methyl-5-[[(2~{S})-4-methyl-5-oxo-3-vinyl-1,2-dihydropyrrol-2-yl]methyl]-1~{H}-pyrrol-3-yl]propanoate
SMILES	c1(c(c([nH]c1C=C2C(=C(C(=N2)C=C3C(=C(C(=O)N3)CC)C)C)CCC(=O)[O-])CC4C(=C(C(=O)N4)C)C=C)C)CCC(=O)[O-]
Canonical_SMILES	CCC1=C(C)/C(=C/C2=N/C(=Cc3[nH]c(c(c3CCC(=O)O)C)C[C@@H]3NC(=O)C(=C3C=C)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/h7,13,15,27,35H,1,8-12,14H2,2-6H3,(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/h7,13,15,27,35H,1,8-12,14H2,2-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,28-15-/t27-/m0/s1
AuxInfo	1/1/N:16,27,24,25,23,26,18,31,30,28,33,32,19,29,17,6,7,2,9,10,8,5,1,13,4,12,22,11,3,21,20,15,14,34,35,36,37,39,43,38,42,41,40/E:(38,39)(40,41)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;d5;d6;;d9;s5;s6;s7;s8;s9;;s3w11;s10d16;w12s13;;;s10;s2;s6;s7;s9;;s1;s4s22;s5;s8s27;s20s28;s21s30;s11d13;s3s4;s12s14;s15s22;s20;s21;d14;d15;d20;d21;s16;s16;s17;s18;s19;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;-3.0943,2.8735,0;-.117,5.9708,0;-2.9904,3.8696,0;.8632,5.7652,0;5.1366,2.8817,0;4.926,1.9026,0;-2.1794,2.47,0;-.6124,5.1022,0;-2.0114,4.081,0;.9729,4.7696,0;4.2706,3.3815,0;5.284,.2079,0;-1.9711,1.4919,0;5.5942,1.1586,0;-1.6067,4.9955,0;-1.7665,-2.4247,0;-5.6891,1.368,0;3.9299,1.7979,0;1.5883,-.8097,0;-.5273,6.8827,0;-3.7349,4.5372,0;6.0506,3.2874,0;2.3443,7.1091,0;-.5888,-.8082,0;2.2648,1.2595,0;-3.9592,2.3717,0;1.6037,6.4371,0;-1.1777,-1.6165,0;-4.8242,1.8698,0;-1.508,3.2116,0;.5008,1.5426,0;.0564,4.3582,0;3.5232,2.7165,0;-1.361,-3.3388,0;-6.5562,1.8661,0;1.8409,4.2731,0;4.1689,4.3763,0;-2.7609,-2.3189,0;-5.687,.368,0;4.7948,.1046,0;5.6181,-.1641,0;-2.3425,1.1572,0;6.0834,1.2619,0;-1.9015,5.3993,0;4.0335,1.3088,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-.9833,6.6776,0;-.0714,7.0879,0;-.7325,7.3387,0;-3.4011,4.9095,0;-4.0687,4.165,0;-4.1072,4.871,0;6.2535,2.8303,0;5.8478,3.7444,0;6.5076,3.4902,0;2.6803,6.7388,0;2.0083,7.4794,0;2.7146,7.4451,0;-.1847,-1.1027,0;-.993,-.5138,0;2.4186,.7837,0;2.1109,1.7352,0;-4.2101,2.8041,0;-3.7083,1.9392,0;1.9397,6.0669,0;1.2677,6.8074,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;-4.5733,1.4373,0;-5.0751,2.3023,0;.5,2.0426,0;-.047,3.869,0;3.0345,2.8224,0;
Duplicates	ChEBI189063_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189063_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189063_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189063_t0.sdf