CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196559 (2539361)

Formula C₃₄H₃₆N₂O₆

MW 568.67

InChIKey CFYSFFVMXJHJDY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 11

Unbranched_Chain 10

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 2

XLogP3 0

XLogP 5.27

logP 5.7276

PSA 93.22

MR 165.23

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.54712

PM7_Total_Energy_ev -6805.58158

PM7_Electronic_Energy_ev -65694.26777

PM7_Dipole_Debye 4.09709

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.093

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 588.44

PM7_COSMO_Volue_cubic_ang 697.7

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 9.093

PM7_Energy_Gap_ev 8.46

PM7_Global_Hardness_ev 4.23

PM7_Global_Softness_ev 0.2364066193853428

PM7_Chemical_Potential_ev -4.863

PM7_Electronigativity_ev 4.863

PM7_Back_Donation_Energy_ev -1.0575

PM7_Electrophilicity_ev 2.7953627659574467

OPENEYE_Name (3~{S})-3'-methylene-1-[10-[(3~{S})-4'-methylene-2,5'-dioxo-spiro[indoline-3,2'-tetrahydrofuran]-1-yl]decyl]spiro[indoline-3,5'-tetrahydrofuran]-2,2'-dione

SMILES c1ccc2c(c1)C3(C(=O)N2CCCCCCCCCCN4c5ccccc5C6(C4=O)CC(=C)C(=O)O6)CC(=C)C(=O)O3

Canonical_SMILES C=C1C[C@@]2(OC1=O)C(=O)N(c1c2cccc1)CCCCCCCCCCN1c2ccccc2[C@]2(C1=O)CC(=C)C(=O)O2

InChI 1/C34H36N2O6/c1-23-21-33(41-29(23)37)25-15-9-11-17-27(25)35(31(33)39)19-13-7-5-3-4-6-8-14-20-36-28-18-12-10-16-26(28)34(32(36)40)22-24(2)30(38)42-34/h9-12,15-18H,1-8,13-14,19-22H2

InChI_3D 1S/C34H36N2O6/c1-23-21-33(41-29(23)37)25-15-9-11-17-27(25)35(31(33)39)19-13-7-5-3-4-6-8-14-20-36-28-18-12-10-16-26(28)34(32(36)40)22-24(2)30(38)42-34/h9-12,15-18H,1-8,13-14,19-22H2/t33-,34-/m0/s1

AuxInfo 1/0/N:19,20,25,26,27,28,29,30,1,2,3,4,31,32,5,6,7,8,33,34,21,22,13,14,9,10,11,12,15,16,17,18,23,24,35,36,37,38,39,40,41,42/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)(39,40)(41,42)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s11s17s33;s12s18s34;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;s34;s34;/rC:;1.0512,-15.71,0;-.5,-.866,0;1.5512,-14.844,0;1,0,0;.0512,-15.71,0;0,-1.7321,0;1.0512,-13.978,0;1.5,-.866,0;-.4488,-14.844,0;1,-1.7321,0;.0512,-13.978,0;3.9563,-.4158,0;-2.9051,-15.2942,0;3.2872,.3273,0;-2.2359,-16.0373,0;2.5827,-2.0685,0;-1.5314,-13.6416,0;4.9508,-.3113,0;-3.8996,-15.3987,0;3.4563,-1.2818,0;-2.4051,-14.4282,0;2.4781,-1.0739,0;-1.4269,-14.6361,0;.6296,-7.3659,0;.4217,-8.3441,0;.8375,-6.3878,0;.2137,-9.3222,0;1.0454,-5.4096,0;.0058,-10.3004,0;1.2533,-4.4315,0;-.2021,-11.2785,0;1.4612,-3.4533,0;-.41,-12.2567,0;1.6691,-2.4752,0;-.6179,-13.2348,0;3.4951,1.3055,0;-2.4439,-17.0155,0;3.4487,-2.5685,0;-2.3975,-13.1416,0;2.3736,-.0794,0;-1.3224,-15.6306,0;-.25,.433,0;1.3012,-16.143,0;-1,-.866,0;2.0512,-14.844,0;1.25,.433,0;-.1988,-16.143,0;-.25,-2.1651,0;1.3012,-13.545,0;5.2447,-.7158,0;5.1542,.1455,0;-4.103,-15.8555,0;-4.1935,-14.9942,0;3.9131,-1.4852,0;3.3018,-1.7574,0;-2.8618,-14.2248,0;-2.2506,-13.9526,0;.1405,-7.262,0;1.1186,-7.4699,0;.9107,-8.448,0;-.0674,-8.2401,0;.3484,-6.2838,0;1.3266,-6.4917,0;.7028,-9.4262,0;-.2753,-9.2183,0;.5563,-5.3057,0;1.5345,-5.5136,0;.4949,-10.4043,0;-.4832,-10.1964,0;.7642,-4.3275,0;1.7424,-4.5354,0;.287,-11.3825,0;-.6912,-11.1746,0;.9721,-3.3494,0;1.9503,-3.5573,0;.0791,-12.3606,0;-.8991,-12.1527,0;

Duplicates CHEMBL5196559

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196559.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196559.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196559.sdf

Formula	C₃₄H₃₆N₂O₆
MW	568.67
InChIKey	CFYSFFVMXJHJDY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	11
Unbranched_Chain	10
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	2
XLogP3	0
XLogP	5.27
logP	5.7276
PSA	93.22
MR	165.23
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.54712
PM7_Total_Energy_ev	-6805.58158
PM7_Electronic_Energy_ev	-65694.26777
PM7_Dipole_Debye	4.09709
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.093
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	588.44
PM7_COSMO_Volue_cubic_ang	697.7
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	9.093
PM7_Energy_Gap_ev	8.46
PM7_Global_Hardness_ev	4.23
PM7_Global_Softness_ev	0.2364066193853428
PM7_Chemical_Potential_ev	-4.863
PM7_Electronigativity_ev	4.863
PM7_Back_Donation_Energy_ev	-1.0575
PM7_Electrophilicity_ev	2.7953627659574467
OPENEYE_Name	(3~{S})-3'-methylene-1-[10-[(3~{S})-4'-methylene-2,5'-dioxo-spiro[indoline-3,2'-tetrahydrofuran]-1-yl]decyl]spiro[indoline-3,5'-tetrahydrofuran]-2,2'-dione
SMILES	c1ccc2c(c1)C3(C(=O)N2CCCCCCCCCCN4c5ccccc5C6(C4=O)CC(=C)C(=O)O6)CC(=C)C(=O)O3
Canonical_SMILES	C=C1C[C@@]2(OC1=O)C(=O)N(c1c2cccc1)CCCCCCCCCCN1c2ccccc2[C@]2(C1=O)CC(=C)C(=O)O2
InChI	1/C34H36N2O6/c1-23-21-33(41-29(23)37)25-15-9-11-17-27(25)35(31(33)39)19-13-7-5-3-4-6-8-14-20-36-28-18-12-10-16-26(28)34(32(36)40)22-24(2)30(38)42-34/h9-12,15-18H,1-8,13-14,19-22H2
InChI_3D	1S/C34H36N2O6/c1-23-21-33(41-29(23)37)25-15-9-11-17-27(25)35(31(33)39)19-13-7-5-3-4-6-8-14-20-36-28-18-12-10-16-26(28)34(32(36)40)22-24(2)30(38)42-34/h9-12,15-18H,1-8,13-14,19-22H2/t33-,34-/m0/s1
AuxInfo	1/0/N:19,20,25,26,27,28,29,30,1,2,3,4,31,32,5,6,7,8,33,34,21,22,13,14,9,10,11,12,15,16,17,18,23,24,35,36,37,38,39,40,41,42/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)(39,40)(41,42)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s11s17s33;s12s18s34;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;s34;s34;/rC:;1.0512,-15.71,0;-.5,-.866,0;1.5512,-14.844,0;1,0,0;.0512,-15.71,0;0,-1.7321,0;1.0512,-13.978,0;1.5,-.866,0;-.4488,-14.844,0;1,-1.7321,0;.0512,-13.978,0;3.9563,-.4158,0;-2.9051,-15.2942,0;3.2872,.3273,0;-2.2359,-16.0373,0;2.5827,-2.0685,0;-1.5314,-13.6416,0;4.9508,-.3113,0;-3.8996,-15.3987,0;3.4563,-1.2818,0;-2.4051,-14.4282,0;2.4781,-1.0739,0;-1.4269,-14.6361,0;.6296,-7.3659,0;.4217,-8.3441,0;.8375,-6.3878,0;.2137,-9.3222,0;1.0454,-5.4096,0;.0058,-10.3004,0;1.2533,-4.4315,0;-.2021,-11.2785,0;1.4612,-3.4533,0;-.41,-12.2567,0;1.6691,-2.4752,0;-.6179,-13.2348,0;3.4951,1.3055,0;-2.4439,-17.0155,0;3.4487,-2.5685,0;-2.3975,-13.1416,0;2.3736,-.0794,0;-1.3224,-15.6306,0;-.25,.433,0;1.3012,-16.143,0;-1,-.866,0;2.0512,-14.844,0;1.25,.433,0;-.1988,-16.143,0;-.25,-2.1651,0;1.3012,-13.545,0;5.2447,-.7158,0;5.1542,.1455,0;-4.103,-15.8555,0;-4.1935,-14.9942,0;3.9131,-1.4852,0;3.3018,-1.7574,0;-2.8618,-14.2248,0;-2.2506,-13.9526,0;.1405,-7.262,0;1.1186,-7.4699,0;.9107,-8.448,0;-.0674,-8.2401,0;.3484,-6.2838,0;1.3266,-6.4917,0;.7028,-9.4262,0;-.2753,-9.2183,0;.5563,-5.3057,0;1.5345,-5.5136,0;.4949,-10.4043,0;-.4832,-10.1964,0;.7642,-4.3275,0;1.7424,-4.5354,0;.287,-11.3825,0;-.6912,-11.1746,0;.9721,-3.3494,0;1.9503,-3.5573,0;.0791,-12.3606,0;-.8991,-12.1527,0;
Duplicates	CHEMBL5196559
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196559.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196559.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196559.sdf