CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197709 (2540608)

Formula C₃₀H₂₈N₂O₆

MW 512.56

InChIKey AFKSRWCHKUSNJZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 6

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 1

XLogP3 0

XLogP 3.29

logP 4.1672

PSA 93.22

MR 146.002

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.99132

PM7_Total_Energy_ev -6205.62389

PM7_Electronic_Energy_ev -63976.50678

PM7_Dipole_Debye 6.90159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev -0.411

PM7_COSMO_Area_square_ang 446.42

PM7_COSMO_Volue_cubic_ang 618

PM7_Electron_Affinity_ev 0.411

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 8.333

PM7_Global_Hardness_ev 4.1665

PM7_Global_Softness_ev 0.24000960038401536

PM7_Chemical_Potential_ev -4.5775

PM7_Electronigativity_ev 4.5775

PM7_Back_Donation_Energy_ev -1.041625

PM7_Electrophilicity_ev 2.514521330853234

OPENEYE_Name (3~{S})-3'-methylene-1-[6-[(3~{S})-4'-methylene-2,5'-dioxo-spiro[indoline-3,2'-tetrahydrofuran]-1-yl]hexyl]spiro[indoline-3,5'-tetrahydrofuran]-2,2'-dione

SMILES c1ccc2c(c1)C3(C(=O)N2CCCCCCN4c5ccccc5C6(C4=O)CC(=C)C(=O)O6)CC(=C)C(=O)O3

Canonical_SMILES C=C1C[C@@]2(OC1=O)C(=O)N(c1c2cccc1)CCCCCCN1c2ccccc2[C@]2(C1=O)CC(=C)C(=O)O2

InChI 1/C30H28N2O6/c1-19-17-29(37-25(19)33)21-11-5-7-13-23(21)31(27(29)35)15-9-3-4-10-16-32-24-14-8-6-12-22(24)30(28(32)36)18-20(2)26(34)38-30/h5-8,11-14H,1-4,9-10,15-18H2

InChI_3D 1S/C30H28N2O6/c1-19-17-29(37-25(19)33)21-11-5-7-13-23(21)31(27(29)35)15-9-3-4-10-16-32-24-14-8-6-12-22(24)30(28(32)36)18-20(2)26(34)38-30/h5-8,11-14H,1-4,9-10,15-18H2/t29-,30-/m0/s1

AuxInfo 1/0/N:19,20,25,26,1,2,3,4,27,28,5,6,7,8,29,30,21,22,13,14,9,10,11,12,15,16,17,18,23,24,31,32,33,34,35,36,37,38/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)(35,36)(37,38)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;;d13;d14;s13;s14;s9s17s21;s10s18s22;;s25;s25;s26;s27;s28;s11s17s29;s12s18s30;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;s27;s27;s28;s28;s29;s29;s30;s30;/rC:;1.8829,-11.7974,0;-.5,-.866,0;2.3829,-10.9314,0;1,0,0;.8829,-11.7974,0;0,-1.7321,0;1.8829,-10.0654,0;1.5,-.866,0;.3829,-10.9314,0;1,-1.7321,0;.8829,-10.0654,0;3.9563,-.4158,0;-2.0734,-11.3816,0;3.2872,.3273,0;-1.4043,-12.1247,0;2.5827,-2.0685,0;-.6998,-9.729,0;4.9508,-.3113,0;-3.0679,-11.4861,0;3.4563,-1.2818,0;-1.5734,-10.5156,0;2.4781,-1.0739,0;-.5953,-10.7235,0;1.0454,-5.4096,0;.8375,-6.3878,0;1.2533,-4.4315,0;.6296,-7.3659,0;1.4612,-3.4533,0;.4217,-8.3441,0;1.6691,-2.4752,0;.2137,-9.3222,0;3.4951,1.3055,0;-1.6122,-13.1029,0;3.4487,-2.5685,0;-1.5658,-9.229,0;2.3736,-.0794,0;-.4907,-11.718,0;-.25,.433,0;2.1329,-12.2304,0;-1,-.866,0;2.8829,-10.9314,0;1.25,.433,0;.6329,-12.2304,0;-.25,-2.1651,0;2.1329,-9.6324,0;5.2447,-.7158,0;5.1542,.1455,0;-3.2713,-11.9429,0;-3.3618,-11.0816,0;3.9131,-1.4852,0;3.3018,-1.7574,0;-2.0302,-10.3122,0;-1.4189,-10.04,0;.5563,-5.3057,0;1.5345,-5.5136,0;1.3266,-6.4917,0;.3484,-6.2838,0;.7642,-4.3275,0;1.7424,-4.5354,0;1.1186,-7.4699,0;.1405,-7.262,0;.9721,-3.3494,0;1.9503,-3.5573,0;.9107,-8.448,0;-.0674,-8.2401,0;

Duplicates CHEMBL5197709

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197709.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197709.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197709.sdf

Formula	C₃₀H₂₈N₂O₆
MW	512.56
InChIKey	AFKSRWCHKUSNJZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	6
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	1
XLogP3	0
XLogP	3.29
logP	4.1672
PSA	93.22
MR	146.002
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.99132
PM7_Total_Energy_ev	-6205.62389
PM7_Electronic_Energy_ev	-63976.50678
PM7_Dipole_Debye	6.90159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	-0.411
PM7_COSMO_Area_square_ang	446.42
PM7_COSMO_Volue_cubic_ang	618
PM7_Electron_Affinity_ev	0.411
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	8.333
PM7_Global_Hardness_ev	4.1665
PM7_Global_Softness_ev	0.24000960038401536
PM7_Chemical_Potential_ev	-4.5775
PM7_Electronigativity_ev	4.5775
PM7_Back_Donation_Energy_ev	-1.041625
PM7_Electrophilicity_ev	2.514521330853234
OPENEYE_Name	(3~{S})-3'-methylene-1-[6-[(3~{S})-4'-methylene-2,5'-dioxo-spiro[indoline-3,2'-tetrahydrofuran]-1-yl]hexyl]spiro[indoline-3,5'-tetrahydrofuran]-2,2'-dione
SMILES	c1ccc2c(c1)C3(C(=O)N2CCCCCCN4c5ccccc5C6(C4=O)CC(=C)C(=O)O6)CC(=C)C(=O)O3
Canonical_SMILES	C=C1C[C@@]2(OC1=O)C(=O)N(c1c2cccc1)CCCCCCN1c2ccccc2[C@]2(C1=O)CC(=C)C(=O)O2
InChI	1/C30H28N2O6/c1-19-17-29(37-25(19)33)21-11-5-7-13-23(21)31(27(29)35)15-9-3-4-10-16-32-24-14-8-6-12-22(24)30(28(32)36)18-20(2)26(34)38-30/h5-8,11-14H,1-4,9-10,15-18H2
InChI_3D	1S/C30H28N2O6/c1-19-17-29(37-25(19)33)21-11-5-7-13-23(21)31(27(29)35)15-9-3-4-10-16-32-24-14-8-6-12-22(24)30(28(32)36)18-20(2)26(34)38-30/h5-8,11-14H,1-4,9-10,15-18H2/t29-,30-/m0/s1
AuxInfo	1/0/N:19,20,25,26,1,2,3,4,27,28,5,6,7,8,29,30,21,22,13,14,9,10,11,12,15,16,17,18,23,24,31,32,33,34,35,36,37,38/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)(35,36)(37,38)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;;d13;d14;s13;s14;s9s17s21;s10s18s22;;s25;s25;s26;s27;s28;s11s17s29;s12s18s30;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;s27;s27;s28;s28;s29;s29;s30;s30;/rC:;1.8829,-11.7974,0;-.5,-.866,0;2.3829,-10.9314,0;1,0,0;.8829,-11.7974,0;0,-1.7321,0;1.8829,-10.0654,0;1.5,-.866,0;.3829,-10.9314,0;1,-1.7321,0;.8829,-10.0654,0;3.9563,-.4158,0;-2.0734,-11.3816,0;3.2872,.3273,0;-1.4043,-12.1247,0;2.5827,-2.0685,0;-.6998,-9.729,0;4.9508,-.3113,0;-3.0679,-11.4861,0;3.4563,-1.2818,0;-1.5734,-10.5156,0;2.4781,-1.0739,0;-.5953,-10.7235,0;1.0454,-5.4096,0;.8375,-6.3878,0;1.2533,-4.4315,0;.6296,-7.3659,0;1.4612,-3.4533,0;.4217,-8.3441,0;1.6691,-2.4752,0;.2137,-9.3222,0;3.4951,1.3055,0;-1.6122,-13.1029,0;3.4487,-2.5685,0;-1.5658,-9.229,0;2.3736,-.0794,0;-.4907,-11.718,0;-.25,.433,0;2.1329,-12.2304,0;-1,-.866,0;2.8829,-10.9314,0;1.25,.433,0;.6329,-12.2304,0;-.25,-2.1651,0;2.1329,-9.6324,0;5.2447,-.7158,0;5.1542,.1455,0;-3.2713,-11.9429,0;-3.3618,-11.0816,0;3.9131,-1.4852,0;3.3018,-1.7574,0;-2.0302,-10.3122,0;-1.4189,-10.04,0;.5563,-5.3057,0;1.5345,-5.5136,0;1.3266,-6.4917,0;.3484,-6.2838,0;.7642,-4.3275,0;1.7424,-4.5354,0;1.1186,-7.4699,0;.1405,-7.262,0;.9721,-3.3494,0;1.9503,-3.5573,0;.9107,-8.448,0;-.0674,-8.2401,0;
Duplicates	CHEMBL5197709
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197709.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197709.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197709.sdf