CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189211_s0_t0 (2531269)

Formula C₃₄H₃₉N₁₁O₄

MW 665.75

InChIKey HJEQYLDFTYIBOT-YBCXAZNANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 49

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 16

Unbranched_Chain 7

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 2.08

logP 4.2572

PSA 205.05

MR 191.43

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.73349

PM7_Total_Energy_ev -7929.5978

PM7_Electronic_Energy_ev -92103.98531

PM7_Dipole_Debye 7.9264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev -1.195

PM7_COSMO_Area_square_ang 570.58

PM7_COSMO_Volue_cubic_ang 802.52

PM7_Electron_Affinity_ev 1.195

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 7.187

PM7_Global_Hardness_ev 3.5935

PM7_Global_Softness_ev 0.2782802281897871

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -0.898375

PM7_Electrophilicity_ev 3.1904455614303604

OPENEYE_Name ~{N}-[2-[[5-amino-1-(6-phenylpyridazin-3-yl)-2-aza-1-azonia-4-azanidacyclopenta-2,5-dien-3-yl]amino]ethyl]-7-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1-oxo-isoindolin-4-yl]amino]heptanamide

SMILES c1ccc(cc1)c2ccc(nn2)[n+]3c([n-]c(n3)NCCNC(=O)CCCCCCNc4cccc5c4CN(C5=O)C6C(=O)NC(=O)CC6)N

Canonical_SMILES O=C(NCCNc1nn(c([nH]1)N)c1ccc(nn1)c1ccccc1)CCCCCCNc1cccc2c1CN(C2=O)[C@@H]1CCC(=O)NC1=O

InChI 1/C34H39N11O4/c35-33-40-34(43-45(33)28-16-14-25(41-42-28)22-9-4-3-5-10-22)38-20-19-37-29(46)13-6-1-2-7-18-36-26-12-8-11-23-24(26)21-44(32(23)49)27-15-17-30(47)39-31(27)48/h3-5,8-12,14,16,27,36H,1-2,6-7,13,15,17-21H2,(H5,35,37,38,39,40,43,46,47,48)/f/h37-39H,35H2

InChI_3D 1S/C34H40N11O4/c35-33-40-34(43-45(33)28-16-14-25(41-42-28)22-9-4-3-5-10-22)38-20-19-37-29(46)13-6-1-2-7-18-36-26-12-8-11-23-24(26)21-44(32(23)49)27-15-17-30(47)39-31(27)48/h3-5,8-12,14,16,27,36H,1-2,6-7,13,15,17-21,35H2,(H,37,46)(H2,38,40,43)(H,39,47,48)/t27-/m1/s1

AuxInfo 1/6/N:29,30,1,2,3,28,31,4,5,6,7,8,27,9,25,10,24,32,34,33,23,11,12,13,15,14,26,16,22,20,21,19,18,17,42,43,45,44,40,35,36,37,38,41,39,49,47,48,46/E:(4,5)(9,10)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNNN+NNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s33;s17s18;d15;d16s36;d17;s16d18s38;s20s21;s19s23s26;s18;s14s32;s17s33;s22s34;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;s40;s42;s42;s43;s44;s45;/rC:-4.6463,14.4401,0;-4.2305,13.5306,0;-5.6413,14.5406,0;;-4.8157,12.7133,0;-6.2264,13.7232,0;.868,-.4979,0;0,1.0058,0;-7.3987,12.0932,0;-7.9809,11.2802,0;-5.8166,12.8054,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;-6.3987,11.9923,0;-7.5729,10.3672,0;-8.6583,8.0137,0;-9.1589,9.5519,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-5.1942,6.0137,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;5.0358,.5023,0;-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;-7.7923,6.5137,0;-6.9262,6.0137,0;-9.4692,8.6014,0;-5.9809,11.0783,0;-6.5729,10.2663,0;-7.8473,8.6014,0;-8.1585,9.5566,0;6.7536,.2013,0;3.2858,.5022,0;-9.748,10.36,0;.868,2.5137,0;-8.6583,7.0137,0;-6.0602,5.5137,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-5.1942,7.0137,0;-4.3553,14.8467,0;-3.7329,13.4826,0;-5.8472,14.9962,0;-.4327,-.2506,0;-4.6078,12.2585,0;-6.7239,13.7735,0;.8677,-.9979,0;-.4337,1.2545,0;-7.6046,12.5489,0;-8.4784,11.3304,0;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;-4.0782,5.9467,0;-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;-8.0423,6.0807,0;-7.5423,6.9467,0;-6.6762,6.4467,0;-7.1762,5.5807,0;7.2238,.3715,0;-10.2451,10.3069,0;-9.5453,10.8171,0;1.301,2.7637,0;-9.0913,6.7637,0;-6.0602,5.0137,0;

Duplicates CHEMBL5189211_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189211_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189211_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189211_s0_t0.sdf

Formula	C₃₄H₃₉N₁₁O₄
MW	665.75
InChIKey	HJEQYLDFTYIBOT-YBCXAZNANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	49
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	16
Unbranched_Chain	7
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	2.08
logP	4.2572
PSA	205.05
MR	191.43
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.73349
PM7_Total_Energy_ev	-7929.5978
PM7_Electronic_Energy_ev	-92103.98531
PM7_Dipole_Debye	7.9264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	-1.195
PM7_COSMO_Area_square_ang	570.58
PM7_COSMO_Volue_cubic_ang	802.52
PM7_Electron_Affinity_ev	1.195
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	7.187
PM7_Global_Hardness_ev	3.5935
PM7_Global_Softness_ev	0.2782802281897871
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-0.898375
PM7_Electrophilicity_ev	3.1904455614303604
OPENEYE_Name	~{N}-[2-[[5-amino-1-(6-phenylpyridazin-3-yl)-2-aza-1-azonia-4-azanidacyclopenta-2,5-dien-3-yl]amino]ethyl]-7-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1-oxo-isoindolin-4-yl]amino]heptanamide
SMILES	c1ccc(cc1)c2ccc(nn2)[n+]3c([n-]c(n3)NCCNC(=O)CCCCCCNc4cccc5c4CN(C5=O)C6C(=O)NC(=O)CC6)N
Canonical_SMILES	O=C(NCCNc1nn(c([nH]1)N)c1ccc(nn1)c1ccccc1)CCCCCCNc1cccc2c1CN(C2=O)[C@@H]1CCC(=O)NC1=O
InChI	1/C34H39N11O4/c35-33-40-34(43-45(33)28-16-14-25(41-42-28)22-9-4-3-5-10-22)38-20-19-37-29(46)13-6-1-2-7-18-36-26-12-8-11-23-24(26)21-44(32(23)49)27-15-17-30(47)39-31(27)48/h3-5,8-12,14,16,27,36H,1-2,6-7,13,15,17-21H2,(H5,35,37,38,39,40,43,46,47,48)/f/h37-39H,35H2
InChI_3D	1S/C34H40N11O4/c35-33-40-34(43-45(33)28-16-14-25(41-42-28)22-9-4-3-5-10-22)38-20-19-37-29(46)13-6-1-2-7-18-36-26-12-8-11-23-24(26)21-44(32(23)49)27-15-17-30(47)39-31(27)48/h3-5,8-12,14,16,27,36H,1-2,6-7,13,15,17-21,35H2,(H,37,46)(H2,38,40,43)(H,39,47,48)/t27-/m1/s1
AuxInfo	1/6/N:29,30,1,2,3,28,31,4,5,6,7,8,27,9,25,10,24,32,34,33,23,11,12,13,15,14,26,16,22,20,21,19,18,17,42,43,45,44,40,35,36,37,38,41,39,49,47,48,46/E:(4,5)(9,10)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNNN+NNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s33;s17s18;d15;d16s36;d17;s16d18s38;s20s21;s19s23s26;s18;s14s32;s17s33;s22s34;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;s40;s42;s42;s43;s44;s45;/rC:-4.6463,14.4401,0;-4.2305,13.5306,0;-5.6413,14.5406,0;;-4.8157,12.7133,0;-6.2264,13.7232,0;.868,-.4979,0;0,1.0058,0;-7.3987,12.0932,0;-7.9809,11.2802,0;-5.8166,12.8054,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;-6.3987,11.9923,0;-7.5729,10.3672,0;-8.6583,8.0137,0;-9.1589,9.5519,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-5.1942,6.0137,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;5.0358,.5023,0;-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;-7.7923,6.5137,0;-6.9262,6.0137,0;-9.4692,8.6014,0;-5.9809,11.0783,0;-6.5729,10.2663,0;-7.8473,8.6014,0;-8.1585,9.5566,0;6.7536,.2013,0;3.2858,.5022,0;-9.748,10.36,0;.868,2.5137,0;-8.6583,7.0137,0;-6.0602,5.5137,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-5.1942,7.0137,0;-4.3553,14.8467,0;-3.7329,13.4826,0;-5.8472,14.9962,0;-.4327,-.2506,0;-4.6078,12.2585,0;-6.7239,13.7735,0;.8677,-.9979,0;-.4337,1.2545,0;-7.6046,12.5489,0;-8.4784,11.3304,0;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;-4.0782,5.9467,0;-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;-8.0423,6.0807,0;-7.5423,6.9467,0;-6.6762,6.4467,0;-7.1762,5.5807,0;7.2238,.3715,0;-10.2451,10.3069,0;-9.5453,10.8171,0;1.301,2.7637,0;-9.0913,6.7637,0;-6.0602,5.0137,0;
Duplicates	CHEMBL5189211_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189211_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189211_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189211_s0_t0.sdf