CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184390_t0 (99116)

Formula C₂₅H₂₇N₃O₆

MW 465.5

InChIKey DXWHHYOVLWSVQD-KKRNVPQLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 3.6231

PSA 148.59

MR 134.739

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.60447

PM7_Total_Energy_ev -5765.10217

PM7_Electronic_Energy_ev -52541.39986

PM7_Dipole_Debye 2.49267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -1.455

PM7_COSMO_Area_square_ang 448.97

PM7_COSMO_Volue_cubic_ang 569.74

PM7_Electron_Affinity_ev 1.455

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 7.313

PM7_Global_Hardness_ev 3.6565

PM7_Global_Softness_ev 0.2734855736359907

PM7_Chemical_Potential_ev -5.1115

PM7_Electronigativity_ev 5.1115

PM7_Back_Donation_Energy_ev -0.914125

PM7_Electrophilicity_ev 3.5727378982633664

OPENEYE_Name 3-[2-[(~{E})-[3-(2-carboxyethyl)-4-methyl-5-oxo-pyrrol-2-ylidene]methyl]-4-methyl-5-[(~{E})-(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(=O)N3)C)CCC(=O)O)CCC(=O)O)C

Canonical_SMILES C=CC1=C(C)C(=O)N/C/1=C/c1[nH]c(c(c1C)CCC(=O)O)/C=C1/NC(=O)C(=C1CCC(=O)O)C

InChI 1/C25H27N3O6/c1-5-15-13(3)24(33)27-19(15)10-18-12(2)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)25(34)28-21/h5,10-11,26H,1,6-9H2,2-4H3,(H,27,33)(H,28,34)(H,29,30)(H,31,32)/f/h27-29,31H

InChI_3D 1S/C25H27N3O6/c1-5-15-13(3)24(33)27-19(15)10-18-12(2)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)25(34)28-21/h5,10-11,26H,1,6-9H2,2-4H3,(H,27,33)(H,28,34)(H,29,30)(H,31,32)/b19-10+,21-11+

AuxInfo 1/1/N:13,19,20,21,16,22,23,24,25,14,15,1,6,8,5,2,7,3,9,4,10,17,18,11,12,26,27,28,31,33,32,34,29,30/E:(29,30)(31,32)/F:13,19,20,21,16,22,23,24,25,14,15,1,6,8,5,2,7,3,9,4,10,17,18,11,12,26,27,28,33,31,34,32,29,30/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;d7;s5;s7;s6;s8;;s3w9;s4w10;s5d13;;;s1;s6;s8;s2;s7;s17s22;s18s23;s3s4;s9s11;s10s12;d11;d12;d17;d18;s17;s18;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s33;s34;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.0943,2.8735,0;-2.9904,3.8696,0;3.3894,2.64,0;3.2865,3.6362,0;-2.1794,2.47,0;2.4741,2.2373,0;-2.0114,4.081,0;2.3077,3.8486,0;-4.8263,2.8698,0;-1.9711,1.4919,0;2.2648,1.2595,0;-3.9592,2.3717,0;2.7619,-2.4292,0;5.9827,1.1319,0;-.5888,-.8082,0;-3.7349,4.5372,0;4.0316,4.3031,0;1.5883,-.8097,0;4.2538,2.1373,0;2.1751,-1.6195,0;5.1183,1.6346,0;.5008,1.5426,0;-1.508,3.2116,0;1.8035,2.9797,0;-1.6067,4.9955,0;1.9039,4.7634,0;2.3541,-3.3422,0;5.9796,.1319,0;3.7566,-2.3258,0;6.8503,1.6292,0;-4.8274,3.3698,0;-5.2588,2.6189,0;-2.3425,1.1572,0;2.6359,.9244,0;-3.9582,1.8717,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-3.4011,4.9095,0;-4.0687,4.165,0;-4.1072,4.871,0;3.6982,4.6757,0;4.3651,3.9305,0;4.4042,4.6365,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.5052,2.5695,0;4.0025,1.7051,0;1.7703,-1.9129,0;2.58,-1.326,0;4.8669,1.2024,0;5.3696,2.0668,0;.5,2.0426,0;-1.0108,3.159,0;1.3062,2.9276,0;4.05,-2.7307,0;7.2825,1.3778,0;

Duplicates ChEBI184390_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184390_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184390_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184390_t0.sdf

Formula	C₂₅H₂₇N₃O₆
MW	465.5
InChIKey	DXWHHYOVLWSVQD-KKRNVPQLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	3.6231
PSA	148.59
MR	134.739
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.60447
PM7_Total_Energy_ev	-5765.10217
PM7_Electronic_Energy_ev	-52541.39986
PM7_Dipole_Debye	2.49267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-1.455
PM7_COSMO_Area_square_ang	448.97
PM7_COSMO_Volue_cubic_ang	569.74
PM7_Electron_Affinity_ev	1.455
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	7.313
PM7_Global_Hardness_ev	3.6565
PM7_Global_Softness_ev	0.2734855736359907
PM7_Chemical_Potential_ev	-5.1115
PM7_Electronigativity_ev	5.1115
PM7_Back_Donation_Energy_ev	-0.914125
PM7_Electrophilicity_ev	3.5727378982633664
OPENEYE_Name	3-[2-[(~{E})-[3-(2-carboxyethyl)-4-methyl-5-oxo-pyrrol-2-ylidene]methyl]-4-methyl-5-[(~{E})-(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(=O)N3)C)CCC(=O)O)CCC(=O)O)C
Canonical_SMILES	C=CC1=C(C)C(=O)N/C/1=C/c1[nH]c(c(c1C)CCC(=O)O)/C=C1/NC(=O)C(=C1CCC(=O)O)C
InChI	1/C25H27N3O6/c1-5-15-13(3)24(33)27-19(15)10-18-12(2)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)25(34)28-21/h5,10-11,26H,1,6-9H2,2-4H3,(H,27,33)(H,28,34)(H,29,30)(H,31,32)/f/h27-29,31H
InChI_3D	1S/C25H27N3O6/c1-5-15-13(3)24(33)27-19(15)10-18-12(2)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)25(34)28-21/h5,10-11,26H,1,6-9H2,2-4H3,(H,27,33)(H,28,34)(H,29,30)(H,31,32)/b19-10+,21-11+
AuxInfo	1/1/N:13,19,20,21,16,22,23,24,25,14,15,1,6,8,5,2,7,3,9,4,10,17,18,11,12,26,27,28,31,33,32,34,29,30/E:(29,30)(31,32)/F:13,19,20,21,16,22,23,24,25,14,15,1,6,8,5,2,7,3,9,4,10,17,18,11,12,26,27,28,33,31,34,32,29,30/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;d7;s5;s7;s6;s8;;s3w9;s4w10;s5d13;;;s1;s6;s8;s2;s7;s17s22;s18s23;s3s4;s9s11;s10s12;d11;d12;d17;d18;s17;s18;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s33;s34;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.0943,2.8735,0;-2.9904,3.8696,0;3.3894,2.64,0;3.2865,3.6362,0;-2.1794,2.47,0;2.4741,2.2373,0;-2.0114,4.081,0;2.3077,3.8486,0;-4.8263,2.8698,0;-1.9711,1.4919,0;2.2648,1.2595,0;-3.9592,2.3717,0;2.7619,-2.4292,0;5.9827,1.1319,0;-.5888,-.8082,0;-3.7349,4.5372,0;4.0316,4.3031,0;1.5883,-.8097,0;4.2538,2.1373,0;2.1751,-1.6195,0;5.1183,1.6346,0;.5008,1.5426,0;-1.508,3.2116,0;1.8035,2.9797,0;-1.6067,4.9955,0;1.9039,4.7634,0;2.3541,-3.3422,0;5.9796,.1319,0;3.7566,-2.3258,0;6.8503,1.6292,0;-4.8274,3.3698,0;-5.2588,2.6189,0;-2.3425,1.1572,0;2.6359,.9244,0;-3.9582,1.8717,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-3.4011,4.9095,0;-4.0687,4.165,0;-4.1072,4.871,0;3.6982,4.6757,0;4.3651,3.9305,0;4.4042,4.6365,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.5052,2.5695,0;4.0025,1.7051,0;1.7703,-1.9129,0;2.58,-1.326,0;4.8669,1.2024,0;5.3696,2.0668,0;.5,2.0426,0;-1.0108,3.159,0;1.3062,2.9276,0;4.05,-2.7307,0;7.2825,1.3778,0;
Duplicates	ChEBI184390_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184390_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184390_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184390_t0.sdf