CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186440 (2528292)

Formula C₂₆H₂₀N₂O₆

MW 456.45

InChIKey JVQDQTGAOBNENH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 2.6068

PSA 93.22

MR 126.774

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.79803

PM7_Total_Energy_ev -5605.69345

PM7_Electronic_Energy_ev -54414.84037

PM7_Dipole_Debye 4.54844

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -0.306

PM7_COSMO_Area_square_ang 380.96

PM7_COSMO_Volue_cubic_ang 524.14

PM7_Electron_Affinity_ev 0.306

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 8.412

PM7_Global_Hardness_ev 4.206

PM7_Global_Softness_ev 0.23775558725630053

PM7_Chemical_Potential_ev -4.512

PM7_Electronigativity_ev 4.512

PM7_Back_Donation_Energy_ev -1.0515

PM7_Electrophilicity_ev 2.4201312410841656

OPENEYE_Name (3~{S})-3'-methylene-1-[2-[(3~{S})-4'-methylene-2,5'-dioxo-spiro[indoline-3,2'-tetrahydrofuran]-1-yl]ethyl]spiro[indoline-3,5'-tetrahydrofuran]-2,2'-dione

SMILES c1ccc2c(c1)C3(C(=O)N2CCN4c5ccccc5C6(C4=O)CC(=C)C(=O)O6)CC(=C)C(=O)O3

Canonical_SMILES C=C1C[C@@]2(OC1=O)C(=O)N(c1c2cccc1)CCN1c2ccccc2[C@]2(C1=O)CC(=C)C(=O)O2

InChI 1/C26H20N2O6/c1-15-13-25(33-21(15)29)17-7-3-5-9-19(17)27(23(25)31)11-12-28-20-10-6-4-8-18(20)26(24(28)32)14-16(2)22(30)34-26/h3-10H,1-2,11-14H2

InChI_3D 1S/C26H20N2O6/c1-15-13-25(33-21(15)29)17-7-3-5-9-19(17)27(23(25)31)11-12-28-20-10-6-4-8-18(20)26(24(28)32)14-16(2)22(30)34-26/h3-10H,1-2,11-14H2/t25-,26-/m0/s1

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,7,8,25,26,21,22,13,14,9,10,11,12,15,16,17,18,23,24,27,28,29,30,31,32,33,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;;d13;d14;s13;s14;s9s17s21;s10s18s22;;s25;s11s17s25;s12s18s26;d15;d16;d17;d18;s15s23;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;s26;s26;/rC:;-1.4862,-6.9919,0;-.5,-.866,0;-1.5907,-5.9974,0;1,0,0;-.5726,-7.3987,0;0,-1.7321,0;-.7817,-5.4096,0;1.5,-.866,0;.2364,-6.8109,0;1,-1.7321,0;.1318,-5.8164,0;3.9563,-.4158,0;2.2972,-8.2212,0;3.2872,.3273,0;1.3837,-8.628,0;2.5827,-2.0685,0;1.7145,-6.1528,0;4.9508,-.3113,0;3.1632,-8.7212,0;3.4563,-1.2818,0;2.1927,-7.2267,0;2.4781,-1.0739,0;1.2145,-7.0188,0;1.4612,-3.4533,0;1.2533,-4.4315,0;1.6691,-2.4752,0;1.0454,-5.4096,0;3.4951,1.3055,0;1.1757,-9.6061,0;3.4487,-2.5685,0;2.709,-6.0483,0;2.3736,-.0794,0;.7145,-7.8848,0;-.25,.433,0;-1.8907,-7.2858,0;-1,-.866,0;-2.0475,-5.7941,0;1.25,.433,0;-.5204,-7.8959,0;-.25,-2.1651,0;-.834,-4.9124,0;5.2447,-.7158,0;5.1542,.1455,0;3.1632,-9.2212,0;3.5962,-8.4712,0;3.9131,-1.4852,0;3.3018,-1.7574,0;2.6927,-7.2267,0;2.2449,-6.7295,0;.9721,-3.3494,0;1.9503,-3.5573,0;.7642,-4.3275,0;1.7424,-4.5354,0;

Duplicates CHEMBL5186440

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186440.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186440.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186440.sdf

Formula	C₂₆H₂₀N₂O₆
MW	456.45
InChIKey	JVQDQTGAOBNENH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	2.6068
PSA	93.22
MR	126.774
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.79803
PM7_Total_Energy_ev	-5605.69345
PM7_Electronic_Energy_ev	-54414.84037
PM7_Dipole_Debye	4.54844
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-0.306
PM7_COSMO_Area_square_ang	380.96
PM7_COSMO_Volue_cubic_ang	524.14
PM7_Electron_Affinity_ev	0.306
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	8.412
PM7_Global_Hardness_ev	4.206
PM7_Global_Softness_ev	0.23775558725630053
PM7_Chemical_Potential_ev	-4.512
PM7_Electronigativity_ev	4.512
PM7_Back_Donation_Energy_ev	-1.0515
PM7_Electrophilicity_ev	2.4201312410841656
OPENEYE_Name	(3~{S})-3'-methylene-1-[2-[(3~{S})-4'-methylene-2,5'-dioxo-spiro[indoline-3,2'-tetrahydrofuran]-1-yl]ethyl]spiro[indoline-3,5'-tetrahydrofuran]-2,2'-dione
SMILES	c1ccc2c(c1)C3(C(=O)N2CCN4c5ccccc5C6(C4=O)CC(=C)C(=O)O6)CC(=C)C(=O)O3
Canonical_SMILES	C=C1C[C@@]2(OC1=O)C(=O)N(c1c2cccc1)CCN1c2ccccc2[C@]2(C1=O)CC(=C)C(=O)O2
InChI	1/C26H20N2O6/c1-15-13-25(33-21(15)29)17-7-3-5-9-19(17)27(23(25)31)11-12-28-20-10-6-4-8-18(20)26(24(28)32)14-16(2)22(30)34-26/h3-10H,1-2,11-14H2
InChI_3D	1S/C26H20N2O6/c1-15-13-25(33-21(15)29)17-7-3-5-9-19(17)27(23(25)31)11-12-28-20-10-6-4-8-18(20)26(24(28)32)14-16(2)22(30)34-26/h3-10H,1-2,11-14H2/t25-,26-/m0/s1
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,7,8,25,26,21,22,13,14,9,10,11,12,15,16,17,18,23,24,27,28,29,30,31,32,33,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;;d13;d14;s13;s14;s9s17s21;s10s18s22;;s25;s11s17s25;s12s18s26;d15;d16;d17;d18;s15s23;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;s26;s26;/rC:;-1.4862,-6.9919,0;-.5,-.866,0;-1.5907,-5.9974,0;1,0,0;-.5726,-7.3987,0;0,-1.7321,0;-.7817,-5.4096,0;1.5,-.866,0;.2364,-6.8109,0;1,-1.7321,0;.1318,-5.8164,0;3.9563,-.4158,0;2.2972,-8.2212,0;3.2872,.3273,0;1.3837,-8.628,0;2.5827,-2.0685,0;1.7145,-6.1528,0;4.9508,-.3113,0;3.1632,-8.7212,0;3.4563,-1.2818,0;2.1927,-7.2267,0;2.4781,-1.0739,0;1.2145,-7.0188,0;1.4612,-3.4533,0;1.2533,-4.4315,0;1.6691,-2.4752,0;1.0454,-5.4096,0;3.4951,1.3055,0;1.1757,-9.6061,0;3.4487,-2.5685,0;2.709,-6.0483,0;2.3736,-.0794,0;.7145,-7.8848,0;-.25,.433,0;-1.8907,-7.2858,0;-1,-.866,0;-2.0475,-5.7941,0;1.25,.433,0;-.5204,-7.8959,0;-.25,-2.1651,0;-.834,-4.9124,0;5.2447,-.7158,0;5.1542,.1455,0;3.1632,-9.2212,0;3.5962,-8.4712,0;3.9131,-1.4852,0;3.3018,-1.7574,0;2.6927,-7.2267,0;2.2449,-6.7295,0;.9721,-3.3494,0;1.9503,-3.5573,0;.7642,-4.3275,0;1.7424,-4.5354,0;
Duplicates	CHEMBL5186440
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186440.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186440.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186440.sdf