CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187439_s0_t1 (2529355)

Formula C₄₀H₄₄N₁₁O₄

MW 742.86

InChIKey JMRFSKKWEXEFKB-USHSUQDWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 99

Number_Heavy_Atoms 55

Number_Rings 7

Number_Bonds 105

Rotat_Bonds 17

Unbranched_Chain 8

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 4.56

logP 6.479

PSA 205.05

MR 216.634

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.96187

PM7_Total_Energy_ev -8728.41177

PM7_Electronic_Energy_ev -113457.4345

PM7_Dipole_Debye 4.6855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.4

PM7_LUMO_Energy_ev -4.138

PM7_COSMO_Area_square_ang 607.28

PM7_COSMO_Volue_cubic_ang 897.36

PM7_Electron_Affinity_ev 4.138

PM7_Ionization_Energy_ev 10.4

PM7_Energy_Gap_ev 6.262

PM7_Global_Hardness_ev 3.131

PM7_Global_Softness_ev 0.31938677738741617

PM7_Chemical_Potential_ev -7.269

PM7_Electronigativity_ev 7.269

PM7_Back_Donation_Energy_ev -0.78275

PM7_Electrophilicity_ev 8.437936921111467

OPENEYE_Name ~{N}-[[4-[[3-amino-2-(6-phenylpyridazin-3-yl)-1~{H}-1,2,4-triazol-2-ium-5-yl]amino]phenyl]methyl]-8-[[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1-oxo-isoindolin-4-yl]amino]octanamide

SMILES c1ccc(cc1)c2ccc(nn2)[n+]3c(nc([nH]3)Nc4ccc(cc4)CNC(=O)CCCCCCCNc5cccc6c5CN(C6=O)C7C(=O)NC(=O)CC7)N

Canonical_SMILES O=C(NCc1ccc(cc1)Nc1[nH]n(c(n1)N)c1ccc(nn1)c1ccccc1)CCCCCCCNc1cccc2c1CN(C2=O)[C@H]1CCC(=O)NC1=O

InChI 1/C40H43N11O4/c41-39-46-40(49-51(39)34-21-19-31(47-48-34)27-10-5-4-6-11-27)44-28-17-15-26(16-18-28)24-43-35(52)14-7-2-1-3-8-23-42-32-13-9-12-29-30(32)25-50(38(29)55)33-20-22-36(53)45-37(33)54/h4-6,9-13,15-19,21,33,42H,1-3,7-8,14,20,22-25H2,(H5,41,43,44,45,46,49,52,53,54)/p+1/fC40H44N11O4/h43-45,49H,41H2/q+1

InChI_3D 1S/C40H44N11O4/c41-39-46-40(49-51(39)34-21-19-31(47-48-34)27-10-5-4-6-11-27)44-28-17-15-26(16-18-28)24-43-35(52)14-7-2-1-3-8-23-42-32-13-9-12-29-30(32)25-50(38(29)55)33-20-22-36(53)45-37(33)54/h4-6,9-13,15-19,21,33,42H,1-3,7-8,14,20,22-25,41H2,(H,43,52)(H2,44,46,49)(H,45,53,54)/t33-/m0/s1

AuxInfo 1/6/N:37,36,38,1,2,3,35,39,4,5,6,7,10,34,8,9,11,12,13,31,14,30,40,33,29,18,15,19,16,17,21,20,32,22,28,26,27,25,24,23,48,50,51,49,46,41,42,43,44,47,45,55,53,54,52/E:(5,6)(10,11)(15,16)(17,18)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d8;s9;;d13;d5s6;s7;d16;s8d9;s11d12;d10s17;s13s15;s14;;;s16;;;;s17;s26;s30;s27s31;s18;s28;s34;s35;s36;s37;s38;s39;d23s24;d21;d22s42;s23;s22d24s44;s26s27;s25s29s32;s24;s19s23;s20s40;s28s33;d25;d26;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s31;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s44;s46;s48;s48;s49;s50;s51;/rC:-19.7028,8.2801,0;-19.123,9.095,0;-19.2923,7.3683,0;;-18.1226,8.9969,0;-18.2919,7.2702,0;.868,-.4979,0;-9.5229,6.5112,0;-8.6554,8.0137,0;0,1.0058,0;-10.3934,7.0138,0;-9.5259,8.5163,0;-16.2942,7.07,0;-15.299,6.9723,0;-17.702,8.084,0;1.736,-.0013,0;1.736,1.0058,0;-8.6583,7.0137,0;-10.3993,8.0189,0;.868,1.5137,0;-16.7068,7.9865,0;-14.7123,7.7821,0;-12.1314,8.0189,0;-13.2132,6.8162,0;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;-7.7923,6.5137,0;-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;-12.2349,7.0228,0;-16.1241,8.8053,0;-15.1249,8.6986,0;-13.0459,8.4274,0;-13.7175,7.6803,0;6.7536,.2013,0;3.2858,.5022,0;-13.6185,5.902,0;-11.2654,8.5189,0;.868,2.5137,0;-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;-20.2004,8.3289,0;-19.3303,9.55,0;-19.584,6.9621,0;-.4327,-.2506,0;-17.8328,9.4043,0;-18.0867,6.8142,0;.8677,-.9979,0;-9.5222,6.0112,0;-8.222,8.2631,0;-.4337,1.2545,0;-10.8257,6.7625,0;-9.5244,9.0163,0;-16.5858,6.6638,0;-15.0937,6.5163,0;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;-7.5423,6.9467,0;-8.0423,6.0807,0;-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;-13.1497,8.9165,0;7.2238,.3715,0;-13.324,5.498,0;-14.1157,5.849,0;-11.2654,9.0189,0;1.301,2.7637,0;-6.9262,5.5137,0;

Duplicates CHEMBL5187439_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187439_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187439_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187439_s0_t1.sdf

Formula	C₄₀H₄₄N₁₁O₄
MW	742.86
InChIKey	JMRFSKKWEXEFKB-USHSUQDWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	99
Number_Heavy_Atoms	55
Number_Rings	7
Number_Bonds	105
Rotat_Bonds	17
Unbranched_Chain	8
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	4.56
logP	6.479
PSA	205.05
MR	216.634
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.96187
PM7_Total_Energy_ev	-8728.41177
PM7_Electronic_Energy_ev	-113457.4345
PM7_Dipole_Debye	4.6855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.4
PM7_LUMO_Energy_ev	-4.138
PM7_COSMO_Area_square_ang	607.28
PM7_COSMO_Volue_cubic_ang	897.36
PM7_Electron_Affinity_ev	4.138
PM7_Ionization_Energy_ev	10.4
PM7_Energy_Gap_ev	6.262
PM7_Global_Hardness_ev	3.131
PM7_Global_Softness_ev	0.31938677738741617
PM7_Chemical_Potential_ev	-7.269
PM7_Electronigativity_ev	7.269
PM7_Back_Donation_Energy_ev	-0.78275
PM7_Electrophilicity_ev	8.437936921111467
OPENEYE_Name	~{N}-[[4-[[3-amino-2-(6-phenylpyridazin-3-yl)-1~{H}-1,2,4-triazol-2-ium-5-yl]amino]phenyl]methyl]-8-[[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1-oxo-isoindolin-4-yl]amino]octanamide
SMILES	c1ccc(cc1)c2ccc(nn2)[n+]3c(nc([nH]3)Nc4ccc(cc4)CNC(=O)CCCCCCCNc5cccc6c5CN(C6=O)C7C(=O)NC(=O)CC7)N
Canonical_SMILES	O=C(NCc1ccc(cc1)Nc1[nH]n(c(n1)N)c1ccc(nn1)c1ccccc1)CCCCCCCNc1cccc2c1CN(C2=O)[C@H]1CCC(=O)NC1=O
InChI	1/C40H43N11O4/c41-39-46-40(49-51(39)34-21-19-31(47-48-34)27-10-5-4-6-11-27)44-28-17-15-26(16-18-28)24-43-35(52)14-7-2-1-3-8-23-42-32-13-9-12-29-30(32)25-50(38(29)55)33-20-22-36(53)45-37(33)54/h4-6,9-13,15-19,21,33,42H,1-3,7-8,14,20,22-25H2,(H5,41,43,44,45,46,49,52,53,54)/p+1/fC40H44N11O4/h43-45,49H,41H2/q+1
InChI_3D	1S/C40H44N11O4/c41-39-46-40(49-51(39)34-21-19-31(47-48-34)27-10-5-4-6-11-27)44-28-17-15-26(16-18-28)24-43-35(52)14-7-2-1-3-8-23-42-32-13-9-12-29-30(32)25-50(38(29)55)33-20-22-36(53)45-37(33)54/h4-6,9-13,15-19,21,33,42H,1-3,7-8,14,20,22-25,41H2,(H,43,52)(H2,44,46,49)(H,45,53,54)/t33-/m0/s1
AuxInfo	1/6/N:37,36,38,1,2,3,35,39,4,5,6,7,10,34,8,9,11,12,13,31,14,30,40,33,29,18,15,19,16,17,21,20,32,22,28,26,27,25,24,23,48,50,51,49,46,41,42,43,44,47,45,55,53,54,52/E:(5,6)(10,11)(15,16)(17,18)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d8;s9;;d13;d5s6;s7;d16;s8d9;s11d12;d10s17;s13s15;s14;;;s16;;;;s17;s26;s30;s27s31;s18;s28;s34;s35;s36;s37;s38;s39;d23s24;d21;d22s42;s23;s22d24s44;s26s27;s25s29s32;s24;s19s23;s20s40;s28s33;d25;d26;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s31;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s44;s46;s48;s48;s49;s50;s51;/rC:-19.7028,8.2801,0;-19.123,9.095,0;-19.2923,7.3683,0;;-18.1226,8.9969,0;-18.2919,7.2702,0;.868,-.4979,0;-9.5229,6.5112,0;-8.6554,8.0137,0;0,1.0058,0;-10.3934,7.0138,0;-9.5259,8.5163,0;-16.2942,7.07,0;-15.299,6.9723,0;-17.702,8.084,0;1.736,-.0013,0;1.736,1.0058,0;-8.6583,7.0137,0;-10.3993,8.0189,0;.868,1.5137,0;-16.7068,7.9865,0;-14.7123,7.7821,0;-12.1314,8.0189,0;-13.2132,6.8162,0;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;-7.7923,6.5137,0;-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;-12.2349,7.0228,0;-16.1241,8.8053,0;-15.1249,8.6986,0;-13.0459,8.4274,0;-13.7175,7.6803,0;6.7536,.2013,0;3.2858,.5022,0;-13.6185,5.902,0;-11.2654,8.5189,0;.868,2.5137,0;-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;-20.2004,8.3289,0;-19.3303,9.55,0;-19.584,6.9621,0;-.4327,-.2506,0;-17.8328,9.4043,0;-18.0867,6.8142,0;.8677,-.9979,0;-9.5222,6.0112,0;-8.222,8.2631,0;-.4337,1.2545,0;-10.8257,6.7625,0;-9.5244,9.0163,0;-16.5858,6.6638,0;-15.0937,6.5163,0;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;-7.5423,6.9467,0;-8.0423,6.0807,0;-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;-13.1497,8.9165,0;7.2238,.3715,0;-13.324,5.498,0;-14.1157,5.849,0;-11.2654,9.0189,0;1.301,2.7637,0;-6.9262,5.5137,0;
Duplicates	CHEMBL5187439_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187439_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187439_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187439_s0_t1.sdf