CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196494_s0_t0 (2539289)

Formula C₃₅H₄₁N₁₁O₄

MW 679.78

InChIKey UBVHOPLPRYDLRI-SMSUQKOKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 15

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 2.57

logP 4.6473

PSA 205.05

MR 196.237

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.2682

PM7_Total_Energy_ev -8079.22241

PM7_Electronic_Energy_ev -92362.77005

PM7_Dipole_Debye 5.10838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.808

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 639.05

PM7_COSMO_Volue_cubic_ang 825.84

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 7.808

PM7_Energy_Gap_ev 6.96

PM7_Global_Hardness_ev 3.48

PM7_Global_Softness_ev 0.28735632183908044

PM7_Chemical_Potential_ev -4.328

PM7_Electronigativity_ev 4.328

PM7_Back_Donation_Energy_ev -0.87

PM7_Electrophilicity_ev 2.691319540229885

OPENEYE_Name ~{N}-[2-[[5-amino-1-(6-phenylpyridazin-3-yl)-2-aza-1-azonia-4-azanidacyclopenta-2,5-dien-3-yl]amino]ethyl]-8-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1-oxo-isoindolin-4-yl]amino]octanamide

SMILES c1ccc(cc1)c2ccc(nn2)[n+]3c([n-]c(n3)NCCNC(=O)CCCCCCCNc4cccc5c4CN(C5=O)C6C(=O)NC(=O)CC6)N

Canonical_SMILES O=C(NCCNc1nn(c([nH]1)N)c1ccc(nn1)c1ccccc1)CCCCCCCNc1cccc2c1CN(C2=O)[C@@H]1CCC(=O)NC1=O

InChI 1/C35H41N11O4/c36-34-41-35(44-46(34)29-17-15-26(42-43-29)23-10-5-4-6-11-23)39-21-20-38-30(47)14-7-2-1-3-8-19-37-27-13-9-12-24-25(27)22-45(33(24)50)28-16-18-31(48)40-32(28)49/h4-6,9-13,15,17,28,37H,1-3,7-8,14,16,18-22H2,(H5,36,38,39,40,41,44,47,48,49)/f/h38-40H,36H2

InChI_3D 1S/C35H42N11O4/c36-34-41-35(44-46(34)29-17-15-26(42-43-29)23-10-5-4-6-11-23)39-21-20-38-30(47)14-7-2-1-3-8-19-37-27-13-9-12-24-25(27)22-45(33(24)50)28-16-18-31(48)40-32(28)49/h4-6,9-13,15,17,28,37H,1-3,7-8,14,16,18-22,36H2,(H,38,47)(H2,39,41,44)(H,40,48,49)/t28-/m1/s1

AuxInfo 1/6/N:30,29,31,1,2,3,28,32,4,5,6,7,8,27,9,25,10,24,33,35,34,23,11,12,13,15,14,26,16,22,20,21,19,18,17,43,44,46,45,41,36,37,38,39,42,40,50,48,49,47/E:(5,6)(10,11)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNNN+NNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;d5s6;s7;d12;d8s13;s9s11;s10;;;s12;;;;s13;s20;s24;s21s25;s22;s27;s28;s29;s30;s31;s32;;s34;s17s18;d15;d16s37;d17;s16d18s39;s20s21;s19s23s26;s18;s14s33;s17s34;s22s35;d19;d20;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s41;s43;s43;s44;s45;s46;/rC:-5.5123,14.9401,0;-5.0966,14.0306,0;-6.5073,15.0406,0;;-5.6817,13.2133,0;-7.0925,14.2232,0;.868,-.4979,0;0,1.0058,0;-8.2647,12.5932,0;-8.8469,11.7802,0;-6.6826,13.3054,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;-7.2647,12.4923,0;-8.439,10.8672,0;-9.5243,8.5137,0;-10.0249,10.0519,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-6.0602,6.5137,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;5.0358,.5023,0;-5.1942,6.0137,0;-4.3282,5.5137,0;-3.4621,5.0137,0;-2.5961,4.5137,0;-1.7301,4.0137,0;-.8641,3.5137,0;.002,3.0137,0;-8.6583,7.0137,0;-7.7923,6.5137,0;-10.3352,9.1014,0;-6.8469,11.5783,0;-7.4389,10.7663,0;-8.7133,9.1014,0;-9.0245,10.0566,0;6.7536,.2013,0;3.2858,.5022,0;-10.614,10.86,0;.868,2.5137,0;-9.5243,7.5137,0;-6.9262,6.0137,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-6.0602,7.5137,0;-5.2213,15.3467,0;-4.5989,13.9826,0;-6.7132,15.4962,0;-.4327,-.2506,0;-5.4738,12.7585,0;-7.5899,14.2735,0;.8677,-.9979,0;-.4337,1.2545,0;-8.4706,13.0489,0;-9.3444,11.8304,0;2.4905,1.7736,0;3.1268,1.5668,0;5.2419,-1.4491,0;5.8749,-1.5629,0;4.3935,-.3113,0;4.6119,-.915,0;4.9494,.9948,0;-4.9442,6.4467,0;-5.4442,5.5807,0;-4.0782,5.9467,0;-4.5782,5.0807,0;-3.2121,5.4467,0;-3.7121,4.5807,0;-2.3461,4.9467,0;-2.8461,4.0807,0;-1.4801,4.4467,0;-1.9801,3.5807,0;-.6141,3.9467,0;-1.1141,3.0807,0;.252,3.4467,0;-.248,2.5807,0;-8.9083,6.5807,0;-8.4083,7.4467,0;-7.5423,6.9467,0;-8.0423,6.0807,0;7.2238,.3715,0;-11.1112,10.8069,0;-10.4114,11.3171,0;1.301,2.7637,0;-9.9573,7.2637,0;-6.9262,5.5137,0;

Duplicates CHEMBL5196494_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196494_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196494_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196494_s0_t0.sdf

Formula	C₃₅H₄₁N₁₁O₄
MW	679.78
InChIKey	UBVHOPLPRYDLRI-SMSUQKOKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	15
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	2.57
logP	4.6473
PSA	205.05
MR	196.237
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.2682
PM7_Total_Energy_ev	-8079.22241
PM7_Electronic_Energy_ev	-92362.77005
PM7_Dipole_Debye	5.10838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.808
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	639.05
PM7_COSMO_Volue_cubic_ang	825.84
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	7.808
PM7_Energy_Gap_ev	6.96
PM7_Global_Hardness_ev	3.48
PM7_Global_Softness_ev	0.28735632183908044
PM7_Chemical_Potential_ev	-4.328
PM7_Electronigativity_ev	4.328
PM7_Back_Donation_Energy_ev	-0.87
PM7_Electrophilicity_ev	2.691319540229885
OPENEYE_Name	~{N}-[2-[[5-amino-1-(6-phenylpyridazin-3-yl)-2-aza-1-azonia-4-azanidacyclopenta-2,5-dien-3-yl]amino]ethyl]-8-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1-oxo-isoindolin-4-yl]amino]octanamide
SMILES	c1ccc(cc1)c2ccc(nn2)[n+]3c([n-]c(n3)NCCNC(=O)CCCCCCCNc4cccc5c4CN(C5=O)C6C(=O)NC(=O)CC6)N
Canonical_SMILES	O=C(NCCNc1nn(c([nH]1)N)c1ccc(nn1)c1ccccc1)CCCCCCCNc1cccc2c1CN(C2=O)[C@@H]1CCC(=O)NC1=O
InChI	1/C35H41N11O4/c36-34-41-35(44-46(34)29-17-15-26(42-43-29)23-10-5-4-6-11-23)39-21-20-38-30(47)14-7-2-1-3-8-19-37-27-13-9-12-24-25(27)22-45(33(24)50)28-16-18-31(48)40-32(28)49/h4-6,9-13,15,17,28,37H,1-3,7-8,14,16,18-22H2,(H5,36,38,39,40,41,44,47,48,49)/f/h38-40H,36H2
InChI_3D	1S/C35H42N11O4/c36-34-41-35(44-46(34)29-17-15-26(42-43-29)23-10-5-4-6-11-23)39-21-20-38-30(47)14-7-2-1-3-8-19-37-27-13-9-12-24-25(27)22-45(33(24)50)28-16-18-31(48)40-32(28)49/h4-6,9-13,15,17,28,37H,1-3,7-8,14,16,18-22,36H2,(H,38,47)(H2,39,41,44)(H,40,48,49)/t28-/m1/s1
AuxInfo	1/6/N:30,29,31,1,2,3,28,32,4,5,6,7,8,27,9,25,10,24,33,35,34,23,11,12,13,15,14,26,16,22,20,21,19,18,17,43,44,46,45,41,36,37,38,39,42,40,50,48,49,47/E:(5,6)(10,11)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNNN+NNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;d5s6;s7;d12;d8s13;s9s11;s10;;;s12;;;;s13;s20;s24;s21s25;s22;s27;s28;s29;s30;s31;s32;;s34;s17s18;d15;d16s37;d17;s16d18s39;s20s21;s19s23s26;s18;s14s33;s17s34;s22s35;d19;d20;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s41;s43;s43;s44;s45;s46;/rC:-5.5123,14.9401,0;-5.0966,14.0306,0;-6.5073,15.0406,0;;-5.6817,13.2133,0;-7.0925,14.2232,0;.868,-.4979,0;0,1.0058,0;-8.2647,12.5932,0;-8.8469,11.7802,0;-6.6826,13.3054,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;-7.2647,12.4923,0;-8.439,10.8672,0;-9.5243,8.5137,0;-10.0249,10.0519,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-6.0602,6.5137,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;5.0358,.5023,0;-5.1942,6.0137,0;-4.3282,5.5137,0;-3.4621,5.0137,0;-2.5961,4.5137,0;-1.7301,4.0137,0;-.8641,3.5137,0;.002,3.0137,0;-8.6583,7.0137,0;-7.7923,6.5137,0;-10.3352,9.1014,0;-6.8469,11.5783,0;-7.4389,10.7663,0;-8.7133,9.1014,0;-9.0245,10.0566,0;6.7536,.2013,0;3.2858,.5022,0;-10.614,10.86,0;.868,2.5137,0;-9.5243,7.5137,0;-6.9262,6.0137,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-6.0602,7.5137,0;-5.2213,15.3467,0;-4.5989,13.9826,0;-6.7132,15.4962,0;-.4327,-.2506,0;-5.4738,12.7585,0;-7.5899,14.2735,0;.8677,-.9979,0;-.4337,1.2545,0;-8.4706,13.0489,0;-9.3444,11.8304,0;2.4905,1.7736,0;3.1268,1.5668,0;5.2419,-1.4491,0;5.8749,-1.5629,0;4.3935,-.3113,0;4.6119,-.915,0;4.9494,.9948,0;-4.9442,6.4467,0;-5.4442,5.5807,0;-4.0782,5.9467,0;-4.5782,5.0807,0;-3.2121,5.4467,0;-3.7121,4.5807,0;-2.3461,4.9467,0;-2.8461,4.0807,0;-1.4801,4.4467,0;-1.9801,3.5807,0;-.6141,3.9467,0;-1.1141,3.0807,0;.252,3.4467,0;-.248,2.5807,0;-8.9083,6.5807,0;-8.4083,7.4467,0;-7.5423,6.9467,0;-8.0423,6.0807,0;7.2238,.3715,0;-11.1112,10.8069,0;-10.4114,11.3171,0;1.301,2.7637,0;-9.9573,7.2637,0;-6.9262,5.5137,0;
Duplicates	CHEMBL5196494_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196494_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196494_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196494_s0_t0.sdf