CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199546_s0_t1 (2542526)

Formula C₃₃H₃₈N₁₁O₄

MW 652.73

InChIKey FMTWJJMYFVJFJN-XMFVNPHZNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 15

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 2.25

logP 3.8671

PSA 205.05

MR 186.623

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.88188

PM7_Total_Energy_ev -7787.49884

PM7_Electronic_Energy_ev -89818.02552

PM7_Dipole_Debye 4.27793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.52

PM7_LUMO_Energy_ev -4.302

PM7_COSMO_Area_square_ang 587.5

PM7_COSMO_Volue_cubic_ang 794.94

PM7_Electron_Affinity_ev 4.302

PM7_Ionization_Energy_ev 10.52

PM7_Energy_Gap_ev 6.218

PM7_Global_Hardness_ev 3.109

PM7_Global_Softness_ev 0.32164683177870695

PM7_Chemical_Potential_ev -7.411

PM7_Electronigativity_ev 7.411

PM7_Back_Donation_Energy_ev -0.77725

PM7_Electrophilicity_ev 8.832891765841106

OPENEYE_Name ~{N}-[2-[[3-amino-2-(6-phenylpyridazin-3-yl)-1~{H}-1,2,4-triazol-2-ium-5-yl]amino]ethyl]-6-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1-oxo-isoindolin-4-yl]amino]hexanamide

SMILES c1ccc(cc1)c2ccc(nn2)[n+]3c(nc([nH]3)NCCNC(=O)CCCCCNc4cccc5c4CN(C5=O)C6C(=O)NC(=O)CC6)N

Canonical_SMILES O=C(NCCNc1[nH]n(c(n1)N)c1ccc(nn1)c1ccccc1)CCCCCNc1cccc2c1CN(C2=O)[C@@H]1CCC(=O)NC1=O

InChI 1/C33H37N11O4/c34-32-39-33(42-44(32)27-15-13-24(40-41-27)21-8-3-1-4-9-21)37-19-18-36-28(45)12-5-2-6-17-35-25-11-7-10-22-23(25)20-43(31(22)48)26-14-16-29(46)38-30(26)47/h1,3-4,7-11,13,15,26,35H,2,5-6,12,14,16-20H2,(H5,34,36,37,38,39,42,45,46,47)/p+1/fC33H38N11O4/h36-38,42H,34H2/q+1

InChI_3D 1S/C33H38N11O4/c34-32-39-33(42-44(32)27-15-13-24(40-41-27)21-8-3-1-4-9-21)37-19-18-36-28(45)12-5-2-6-17-35-25-11-7-10-22-23(25)20-43(31(22)48)26-14-16-29(46)38-30(26)47/h1,3-4,7-11,13,15,26,35H,2,5-6,12,14,16-20,34H2,(H,36,45)(H2,37,39,42)(H,38,46,47)/t26-/m1/s1

AuxInfo 1/6/N:1,29,2,3,28,30,4,5,6,7,8,27,9,25,10,24,31,33,32,23,11,12,13,15,14,26,16,22,20,21,19,18,17,41,42,44,43,39,34,35,36,37,40,38,48,46,47,45/E:(3,4)(8,9)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;d5s6;s7;d12;d8s13;s9s11;s10;;;s12;;;;s13;s20;s24;s21s25;s22;s27;s28;s29;s30;;s32;d17s18;d15;d16s35;s17;s16d18s37;s20s21;s19s23s26;s18;s14s31;s17s32;s22s33;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;s37;s39;s41;s41;s42;s43;s44;/rC:-3.7803,13.9401,0;-3.3645,13.0306,0;-4.7753,14.0406,0;;-3.9496,12.2133,0;-5.3604,13.2232,0;.868,-.4979,0;0,1.0058,0;-6.5327,11.5932,0;-7.1149,10.7802,0;-4.9506,12.3054,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;-5.5327,11.4923,0;-6.7069,9.8672,0;-7.7923,7.5137,0;-8.2929,9.0519,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-4.3282,5.5137,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;5.0358,.5023,0;-3.4621,5.0137,0;-2.5961,4.5137,0;-1.7301,4.0137,0;-.8641,3.5137,0;.002,3.0137,0;-6.9262,6.0137,0;-6.0602,5.5137,0;-8.6032,8.1014,0;-5.1148,10.5783,0;-5.7069,9.7663,0;-6.9813,8.1014,0;-7.2925,9.0566,0;6.7536,.2013,0;3.2858,.5022,0;-8.8819,9.86,0;.868,2.5137,0;-7.7923,6.5137,0;-5.1942,5.0137,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-4.3282,6.5137,0;-3.4892,14.3467,0;-2.8668,12.9826,0;-4.9812,14.4962,0;-.4327,-.2506,0;-3.7417,11.7585,0;-5.8579,13.2735,0;.8677,-.9979,0;-.4337,1.2545,0;-6.7386,12.0489,0;-7.6123,10.8304,0;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;-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;-7.1762,5.5807,0;-6.6762,6.4467,0;-5.8102,5.9467,0;-6.3102,5.0807,0;-6.5058,7.9468,0;7.2238,.3715,0;-9.3791,9.8069,0;-8.6793,10.3171,0;1.301,2.7637,0;-8.2253,6.2637,0;-5.1942,4.5137,0;

Duplicates CHEMBL5199546_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199546_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199546_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199546_s0_t1.sdf

Formula	C₃₃H₃₈N₁₁O₄
MW	652.73
InChIKey	FMTWJJMYFVJFJN-XMFVNPHZNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	15
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	2.25
logP	3.8671
PSA	205.05
MR	186.623
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.88188
PM7_Total_Energy_ev	-7787.49884
PM7_Electronic_Energy_ev	-89818.02552
PM7_Dipole_Debye	4.27793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.52
PM7_LUMO_Energy_ev	-4.302
PM7_COSMO_Area_square_ang	587.5
PM7_COSMO_Volue_cubic_ang	794.94
PM7_Electron_Affinity_ev	4.302
PM7_Ionization_Energy_ev	10.52
PM7_Energy_Gap_ev	6.218
PM7_Global_Hardness_ev	3.109
PM7_Global_Softness_ev	0.32164683177870695
PM7_Chemical_Potential_ev	-7.411
PM7_Electronigativity_ev	7.411
PM7_Back_Donation_Energy_ev	-0.77725
PM7_Electrophilicity_ev	8.832891765841106
OPENEYE_Name	~{N}-[2-[[3-amino-2-(6-phenylpyridazin-3-yl)-1~{H}-1,2,4-triazol-2-ium-5-yl]amino]ethyl]-6-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1-oxo-isoindolin-4-yl]amino]hexanamide
SMILES	c1ccc(cc1)c2ccc(nn2)[n+]3c(nc([nH]3)NCCNC(=O)CCCCCNc4cccc5c4CN(C5=O)C6C(=O)NC(=O)CC6)N
Canonical_SMILES	O=C(NCCNc1[nH]n(c(n1)N)c1ccc(nn1)c1ccccc1)CCCCCNc1cccc2c1CN(C2=O)[C@@H]1CCC(=O)NC1=O
InChI	1/C33H37N11O4/c34-32-39-33(42-44(32)27-15-13-24(40-41-27)21-8-3-1-4-9-21)37-19-18-36-28(45)12-5-2-6-17-35-25-11-7-10-22-23(25)20-43(31(22)48)26-14-16-29(46)38-30(26)47/h1,3-4,7-11,13,15,26,35H,2,5-6,12,14,16-20H2,(H5,34,36,37,38,39,42,45,46,47)/p+1/fC33H38N11O4/h36-38,42H,34H2/q+1
InChI_3D	1S/C33H38N11O4/c34-32-39-33(42-44(32)27-15-13-24(40-41-27)21-8-3-1-4-9-21)37-19-18-36-28(45)12-5-2-6-17-35-25-11-7-10-22-23(25)20-43(31(22)48)26-14-16-29(46)38-30(26)47/h1,3-4,7-11,13,15,26,35H,2,5-6,12,14,16-20,34H2,(H,36,45)(H2,37,39,42)(H,38,46,47)/t26-/m1/s1
AuxInfo	1/6/N:1,29,2,3,28,30,4,5,6,7,8,27,9,25,10,24,31,33,32,23,11,12,13,15,14,26,16,22,20,21,19,18,17,41,42,44,43,39,34,35,36,37,40,38,48,46,47,45/E:(3,4)(8,9)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d9;d5s6;s7;d12;d8s13;s9s11;s10;;;s12;;;;s13;s20;s24;s21s25;s22;s27;s28;s29;s30;;s32;d17s18;d15;d16s35;s17;s16d18s37;s20s21;s19s23s26;s18;s14s31;s17s32;s22s33;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;s37;s39;s41;s41;s42;s43;s44;/rC:-3.7803,13.9401,0;-3.3645,13.0306,0;-4.7753,14.0406,0;;-3.9496,12.2133,0;-5.3604,13.2232,0;.868,-.4979,0;0,1.0058,0;-6.5327,11.5932,0;-7.1149,10.7802,0;-4.9506,12.3054,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;-5.5327,11.4923,0;-6.7069,9.8672,0;-7.7923,7.5137,0;-8.2929,9.0519,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-4.3282,5.5137,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;5.0358,.5023,0;-3.4621,5.0137,0;-2.5961,4.5137,0;-1.7301,4.0137,0;-.8641,3.5137,0;.002,3.0137,0;-6.9262,6.0137,0;-6.0602,5.5137,0;-8.6032,8.1014,0;-5.1148,10.5783,0;-5.7069,9.7663,0;-6.9813,8.1014,0;-7.2925,9.0566,0;6.7536,.2013,0;3.2858,.5022,0;-8.8819,9.86,0;.868,2.5137,0;-7.7923,6.5137,0;-5.1942,5.0137,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-4.3282,6.5137,0;-3.4892,14.3467,0;-2.8668,12.9826,0;-4.9812,14.4962,0;-.4327,-.2506,0;-3.7417,11.7585,0;-5.8579,13.2735,0;.8677,-.9979,0;-.4337,1.2545,0;-6.7386,12.0489,0;-7.6123,10.8304,0;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;-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;-7.1762,5.5807,0;-6.6762,6.4467,0;-5.8102,5.9467,0;-6.3102,5.0807,0;-6.5058,7.9468,0;7.2238,.3715,0;-9.3791,9.8069,0;-8.6793,10.3171,0;1.301,2.7637,0;-8.2253,6.2637,0;-5.1942,4.5137,0;
Duplicates	CHEMBL5199546_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199546_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199546_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199546_s0_t1.sdf