CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185802 (2527602)

Formula C₃₃H₃₄N₂O₆

MW 554.64

InChIKey SDCRWKKQIZMOHJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 9

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 4.77

logP 5.3375

PSA 93.22

MR 160.423

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.741

PM7_Total_Energy_ev -6655.6587

PM7_Electronic_Energy_ev -65732.50594

PM7_Dipole_Debye 11.43228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 568.75

PM7_COSMO_Volue_cubic_ang 674.32

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -4.7785

PM7_Electronigativity_ev 4.7785

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 2.7815887745157752

OPENEYE_Name (3~{S})-3'-methylene-1-[9-[(3~{S})-4'-methylene-2,5'-dioxo-spiro[indoline-3,2'-tetrahydrofuran]-1-yl]nonyl]spiro[indoline-3,5'-tetrahydrofuran]-2,2'-dione

SMILES c1ccc2c(c1)C3(C(=O)N2CCCCCCCCCN4c5ccccc5C6(C4=O)CC(=C)C(=O)O6)CC(=C)C(=O)O3

Canonical_SMILES C=C1C[C@@]2(OC1=O)C(=O)N(c1c2cccc1)CCCCCCCCCN1c2ccccc2[C@]2(C1=O)CC(=C)C(=O)O2

InChI 1/C33H34N2O6/c1-22-20-32(40-28(22)36)24-14-8-10-16-26(24)34(30(32)38)18-12-6-4-3-5-7-13-19-35-27-17-11-9-15-25(27)33(31(35)39)21-23(2)29(37)41-33/h8-11,14-17H,1-7,12-13,18-21H2

InChI_3D 1S/C33H34N2O6/c1-22-20-32(40-28(22)36)24-14-8-10-16-26(24)34(30(32)38)18-12-6-4-3-5-7-13-19-35-27-17-11-9-15-25(27)33(31(35)39)21-23(2)29(37)41-33/h8-11,14-17H,1-7,12-13,18-21H2/t32-,33-/m0/s1

AuxInfo 1/0/N:19,20,25,26,27,28,29,1,2,3,4,30,31,5,6,7,8,32,33,21,22,13,14,9,10,11,12,15,16,17,18,23,24,34,35,36,37,38,39,40,41/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)(40,41)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;s31;s11s17s32;s12s18s33;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;s32;s32;s33;s33;/rC:;1.2591,-14.7319,0;-.5,-.866,0;1.7591,-13.8658,0;1,0,0;.2591,-14.7319,0;0,-1.7321,0;1.2591,-12.9998,0;1.5,-.866,0;-.2409,-13.8658,0;1,-1.7321,0;.2591,-12.9998,0;3.9563,-.4158,0;-2.6972,-14.316,0;3.2872,.3273,0;-2.028,-15.0592,0;2.5827,-2.0685,0;-1.3235,-12.6634,0;4.9508,-.3113,0;-3.6917,-14.4206,0;3.4563,-1.2818,0;-2.1972,-13.45,0;2.4781,-1.0739,0;-1.219,-13.6579,0;.6296,-7.3659,0;.8375,-6.3878,0;.4217,-8.3441,0;1.0454,-5.4096,0;.2137,-9.3222,0;1.2533,-4.4315,0;.0058,-10.3004,0;1.4612,-3.4533,0;-.2021,-11.2785,0;1.6691,-2.4752,0;-.41,-12.2567,0;3.4951,1.3055,0;-2.2359,-16.0373,0;3.4487,-2.5685,0;-2.1896,-12.1634,0;2.3736,-.0794,0;-1.1145,-14.6525,0;-.25,.433,0;1.5091,-15.1649,0;-1,-.866,0;2.2591,-13.8658,0;1.25,.433,0;.0091,-15.1649,0;-.25,-2.1651,0;1.5091,-12.5668,0;5.2447,-.7158,0;5.1542,.1455,0;-3.895,-14.8773,0;-3.9856,-14.0161,0;3.9131,-1.4852,0;3.3018,-1.7574,0;-2.6539,-13.2466,0;-2.0426,-12.9745,0;1.1186,-7.4699,0;.1405,-7.262,0;.3484,-6.2838,0;1.3266,-6.4917,0;.9107,-8.448,0;-.0674,-8.2401,0;.5563,-5.3057,0;1.5345,-5.5136,0;.7028,-9.4262,0;-.2753,-9.2183,0;.7642,-4.3275,0;1.7424,-4.5354,0;.4949,-10.4043,0;-.4832,-10.1964,0;.9721,-3.3494,0;1.9503,-3.5573,0;.287,-11.3825,0;-.6912,-11.1746,0;

Duplicates CHEMBL5185802

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185802.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185802.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185802.sdf

Formula	C₃₃H₃₄N₂O₆
MW	554.64
InChIKey	SDCRWKKQIZMOHJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	9
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	4.77
logP	5.3375
PSA	93.22
MR	160.423
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.741
PM7_Total_Energy_ev	-6655.6587
PM7_Electronic_Energy_ev	-65732.50594
PM7_Dipole_Debye	11.43228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	568.75
PM7_COSMO_Volue_cubic_ang	674.32
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-4.7785
PM7_Electronigativity_ev	4.7785
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	2.7815887745157752
OPENEYE_Name	(3~{S})-3'-methylene-1-[9-[(3~{S})-4'-methylene-2,5'-dioxo-spiro[indoline-3,2'-tetrahydrofuran]-1-yl]nonyl]spiro[indoline-3,5'-tetrahydrofuran]-2,2'-dione
SMILES	c1ccc2c(c1)C3(C(=O)N2CCCCCCCCCN4c5ccccc5C6(C4=O)CC(=C)C(=O)O6)CC(=C)C(=O)O3
Canonical_SMILES	C=C1C[C@@]2(OC1=O)C(=O)N(c1c2cccc1)CCCCCCCCCN1c2ccccc2[C@]2(C1=O)CC(=C)C(=O)O2
InChI	1/C33H34N2O6/c1-22-20-32(40-28(22)36)24-14-8-10-16-26(24)34(30(32)38)18-12-6-4-3-5-7-13-19-35-27-17-11-9-15-25(27)33(31(35)39)21-23(2)29(37)41-33/h8-11,14-17H,1-7,12-13,18-21H2
InChI_3D	1S/C33H34N2O6/c1-22-20-32(40-28(22)36)24-14-8-10-16-26(24)34(30(32)38)18-12-6-4-3-5-7-13-19-35-27-17-11-9-15-25(27)33(31(35)39)21-23(2)29(37)41-33/h8-11,14-17H,1-7,12-13,18-21H2/t32-,33-/m0/s1
AuxInfo	1/0/N:19,20,25,26,27,28,29,1,2,3,4,30,31,5,6,7,8,32,33,21,22,13,14,9,10,11,12,15,16,17,18,23,24,34,35,36,37,38,39,40,41/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)(40,41)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;s31;s11s17s32;s12s18s33;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;s32;s32;s33;s33;/rC:;1.2591,-14.7319,0;-.5,-.866,0;1.7591,-13.8658,0;1,0,0;.2591,-14.7319,0;0,-1.7321,0;1.2591,-12.9998,0;1.5,-.866,0;-.2409,-13.8658,0;1,-1.7321,0;.2591,-12.9998,0;3.9563,-.4158,0;-2.6972,-14.316,0;3.2872,.3273,0;-2.028,-15.0592,0;2.5827,-2.0685,0;-1.3235,-12.6634,0;4.9508,-.3113,0;-3.6917,-14.4206,0;3.4563,-1.2818,0;-2.1972,-13.45,0;2.4781,-1.0739,0;-1.219,-13.6579,0;.6296,-7.3659,0;.8375,-6.3878,0;.4217,-8.3441,0;1.0454,-5.4096,0;.2137,-9.3222,0;1.2533,-4.4315,0;.0058,-10.3004,0;1.4612,-3.4533,0;-.2021,-11.2785,0;1.6691,-2.4752,0;-.41,-12.2567,0;3.4951,1.3055,0;-2.2359,-16.0373,0;3.4487,-2.5685,0;-2.1896,-12.1634,0;2.3736,-.0794,0;-1.1145,-14.6525,0;-.25,.433,0;1.5091,-15.1649,0;-1,-.866,0;2.2591,-13.8658,0;1.25,.433,0;.0091,-15.1649,0;-.25,-2.1651,0;1.5091,-12.5668,0;5.2447,-.7158,0;5.1542,.1455,0;-3.895,-14.8773,0;-3.9856,-14.0161,0;3.9131,-1.4852,0;3.3018,-1.7574,0;-2.6539,-13.2466,0;-2.0426,-12.9745,0;1.1186,-7.4699,0;.1405,-7.262,0;.3484,-6.2838,0;1.3266,-6.4917,0;.9107,-8.448,0;-.0674,-8.2401,0;.5563,-5.3057,0;1.5345,-5.5136,0;.7028,-9.4262,0;-.2753,-9.2183,0;.7642,-4.3275,0;1.7424,-4.5354,0;.4949,-10.4043,0;-.4832,-10.1964,0;.9721,-3.3494,0;1.9503,-3.5573,0;.287,-11.3825,0;-.6912,-11.1746,0;
Duplicates	CHEMBL5185802
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185802.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185802.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185802.sdf