CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195525 (2538257)

Formula C₃₁H₃₀N₂O₆

MW 526.59

InChIKey RDBJENUTQZIMBY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 7

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 3.79

logP 4.5573

PSA 93.22

MR 150.809

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.3401

PM7_Total_Energy_ev -6355.7587

PM7_Electronic_Energy_ev -64250.31679

PM7_Dipole_Debye 11.56459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 496.85

PM7_COSMO_Volue_cubic_ang 643.15

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 7.992

PM7_Global_Hardness_ev 3.996

PM7_Global_Softness_ev 0.2502502502502503

PM7_Chemical_Potential_ev -4.753

PM7_Electronigativity_ev 4.753

PM7_Back_Donation_Energy_ev -0.999

PM7_Electrophilicity_ev 2.8267028278278277

OPENEYE_Name (3~{S})-3'-methylene-1-[7-[(3~{S})-4'-methylene-2,5'-dioxo-spiro[indoline-3,2'-tetrahydrofuran]-1-yl]heptyl]spiro[indoline-3,5'-tetrahydrofuran]-2,2'-dione

SMILES c1ccc2c(c1)C3(C(=O)N2CCCCCCCN4c5ccccc5C6(C4=O)CC(=C)C(=O)O6)CC(=C)C(=O)O3

Canonical_SMILES C=C1C[C@@]2(OC1=O)C(=O)N(c1c2cccc1)CCCCCCCN1c2ccccc2[C@]2(C1=O)CC(=C)C(=O)O2

InChI 1/C31H30N2O6/c1-20-18-30(38-26(20)34)22-12-6-8-14-24(22)32(28(30)36)16-10-4-3-5-11-17-33-25-15-9-7-13-23(25)31(29(33)37)19-21(2)27(35)39-31/h6-9,12-15H,1-5,10-11,16-19H2

InChI_3D 1S/C31H30N2O6/c1-20-18-30(38-26(20)34)22-12-6-8-14-24(22)32(28(30)36)16-10-4-3-5-11-17-33-25-15-9-7-13-23(25)31(29(33)37)19-21(2)27(35)39-31/h6-9,12-15H,1-5,10-11,16-19H2/t30-,31-/m0/s1

AuxInfo 1/0/N:19,20,25,26,27,1,2,3,4,28,29,5,6,7,8,30,31,21,22,13,14,9,10,11,12,15,16,17,18,23,24,32,33,34,35,36,37,38,39/E:(1,2)(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)(38,39)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;;d13;d14;s13;s14;s9s17s21;s10s18s22;;s25;s25;s26;s27;s28;s29;s11s17s30;s12s18s31;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;s31;s31;/rC:;1.675,-12.7756,0;-.5,-.866,0;2.175,-11.9095,0;1,0,0;.675,-12.7756,0;0,-1.7321,0;1.675,-11.0435,0;1.5,-.866,0;.175,-11.9095,0;1,-1.7321,0;.675,-11.0435,0;3.9563,-.4158,0;-2.2813,-12.3597,0;3.2872,.3273,0;-1.6122,-13.1029,0;2.5827,-2.0685,0;-.9077,-10.7071,0;4.9508,-.3113,0;-3.2759,-12.4643,0;3.4563,-1.2818,0;-1.7813,-11.4937,0;2.4781,-1.0739,0;-.8032,-11.7016,0;.8375,-6.3878,0;1.0454,-5.4096,0;.6296,-7.3659,0;1.2533,-4.4315,0;.4217,-8.3441,0;1.4612,-3.4533,0;.2137,-9.3222,0;1.6691,-2.4752,0;.0058,-10.3004,0;3.4951,1.3055,0;-1.8201,-14.081,0;3.4487,-2.5685,0;-1.7737,-10.2071,0;2.3736,-.0794,0;-.6987,-12.6962,0;-.25,.433,0;1.925,-13.2086,0;-1,-.866,0;2.675,-11.9095,0;1.25,.433,0;.425,-13.2086,0;-.25,-2.1651,0;1.925,-10.6105,0;5.2447,-.7158,0;5.1542,.1455,0;-3.4792,-12.921,0;-3.5697,-12.0598,0;3.9131,-1.4852,0;3.3018,-1.7574,0;-2.2381,-11.2904,0;-1.6268,-11.0182,0;1.3266,-6.4917,0;.3484,-6.2838,0;.5563,-5.3057,0;1.5345,-5.5136,0;1.1186,-7.4699,0;.1405,-7.262,0;.7642,-4.3275,0;1.7424,-4.5354,0;.9107,-8.448,0;-.0674,-8.2401,0;.9721,-3.3494,0;1.9503,-3.5573,0;.7028,-9.4262,0;-.2753,-9.2183,0;

Duplicates CHEMBL5195525

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195525.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195525.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195525.sdf

Formula	C₃₁H₃₀N₂O₆
MW	526.59
InChIKey	RDBJENUTQZIMBY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	7
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	3.79
logP	4.5573
PSA	93.22
MR	150.809
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.3401
PM7_Total_Energy_ev	-6355.7587
PM7_Electronic_Energy_ev	-64250.31679
PM7_Dipole_Debye	11.56459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	496.85
PM7_COSMO_Volue_cubic_ang	643.15
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	7.992
PM7_Global_Hardness_ev	3.996
PM7_Global_Softness_ev	0.2502502502502503
PM7_Chemical_Potential_ev	-4.753
PM7_Electronigativity_ev	4.753
PM7_Back_Donation_Energy_ev	-0.999
PM7_Electrophilicity_ev	2.8267028278278277
OPENEYE_Name	(3~{S})-3'-methylene-1-[7-[(3~{S})-4'-methylene-2,5'-dioxo-spiro[indoline-3,2'-tetrahydrofuran]-1-yl]heptyl]spiro[indoline-3,5'-tetrahydrofuran]-2,2'-dione
SMILES	c1ccc2c(c1)C3(C(=O)N2CCCCCCCN4c5ccccc5C6(C4=O)CC(=C)C(=O)O6)CC(=C)C(=O)O3
Canonical_SMILES	C=C1C[C@@]2(OC1=O)C(=O)N(c1c2cccc1)CCCCCCCN1c2ccccc2[C@]2(C1=O)CC(=C)C(=O)O2
InChI	1/C31H30N2O6/c1-20-18-30(38-26(20)34)22-12-6-8-14-24(22)32(28(30)36)16-10-4-3-5-11-17-33-25-15-9-7-13-23(25)31(29(33)37)19-21(2)27(35)39-31/h6-9,12-15H,1-5,10-11,16-19H2
InChI_3D	1S/C31H30N2O6/c1-20-18-30(38-26(20)34)22-12-6-8-14-24(22)32(28(30)36)16-10-4-3-5-11-17-33-25-15-9-7-13-23(25)31(29(33)37)19-21(2)27(35)39-31/h6-9,12-15H,1-5,10-11,16-19H2/t30-,31-/m0/s1
AuxInfo	1/0/N:19,20,25,26,27,1,2,3,4,28,29,5,6,7,8,30,31,21,22,13,14,9,10,11,12,15,16,17,18,23,24,32,33,34,35,36,37,38,39/E:(1,2)(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)(38,39)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;;d13;d14;s13;s14;s9s17s21;s10s18s22;;s25;s25;s26;s27;s28;s29;s11s17s30;s12s18s31;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;s31;s31;/rC:;1.675,-12.7756,0;-.5,-.866,0;2.175,-11.9095,0;1,0,0;.675,-12.7756,0;0,-1.7321,0;1.675,-11.0435,0;1.5,-.866,0;.175,-11.9095,0;1,-1.7321,0;.675,-11.0435,0;3.9563,-.4158,0;-2.2813,-12.3597,0;3.2872,.3273,0;-1.6122,-13.1029,0;2.5827,-2.0685,0;-.9077,-10.7071,0;4.9508,-.3113,0;-3.2759,-12.4643,0;3.4563,-1.2818,0;-1.7813,-11.4937,0;2.4781,-1.0739,0;-.8032,-11.7016,0;.8375,-6.3878,0;1.0454,-5.4096,0;.6296,-7.3659,0;1.2533,-4.4315,0;.4217,-8.3441,0;1.4612,-3.4533,0;.2137,-9.3222,0;1.6691,-2.4752,0;.0058,-10.3004,0;3.4951,1.3055,0;-1.8201,-14.081,0;3.4487,-2.5685,0;-1.7737,-10.2071,0;2.3736,-.0794,0;-.6987,-12.6962,0;-.25,.433,0;1.925,-13.2086,0;-1,-.866,0;2.675,-11.9095,0;1.25,.433,0;.425,-13.2086,0;-.25,-2.1651,0;1.925,-10.6105,0;5.2447,-.7158,0;5.1542,.1455,0;-3.4792,-12.921,0;-3.5697,-12.0598,0;3.9131,-1.4852,0;3.3018,-1.7574,0;-2.2381,-11.2904,0;-1.6268,-11.0182,0;1.3266,-6.4917,0;.3484,-6.2838,0;.5563,-5.3057,0;1.5345,-5.5136,0;1.1186,-7.4699,0;.1405,-7.262,0;.7642,-4.3275,0;1.7424,-4.5354,0;.9107,-8.448,0;-.0674,-8.2401,0;.9721,-3.3494,0;1.9503,-3.5573,0;.7028,-9.4262,0;-.2753,-9.2183,0;
Duplicates	CHEMBL5195525
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195525.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195525.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195525.sdf