CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189420_s0_t1 (2531490)

Formula C₃₇H₃₈N₁₁O₄

MW 700.78

InChIKey FIJOMISMJATBBB-TWCFTWHYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 90

Number_Heavy_Atoms 52

Number_Rings 7

Number_Bonds 96

Rotat_Bonds 14

Unbranched_Chain 5

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 3.08

logP 5.3087

PSA 205.05

MR 202.213

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.18507

PM7_Total_Energy_ev -8277.93612

PM7_Electronic_Energy_ev -101289.33761

PM7_Dipole_Debye 8.69992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.838

PM7_LUMO_Energy_ev -4.93

PM7_COSMO_Area_square_ang 577.93

PM7_COSMO_Volue_cubic_ang 836.44

PM7_Electron_Affinity_ev 4.93

PM7_Ionization_Energy_ev 10.838

PM7_Energy_Gap_ev 5.908

PM7_Global_Hardness_ev 2.954

PM7_Global_Softness_ev 0.33852403520649965

PM7_Chemical_Potential_ev -7.884

PM7_Electronigativity_ev 7.884

PM7_Back_Donation_Energy_ev -0.7385

PM7_Electrophilicity_ev 10.520896411645227

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

SMILES c1ccc(cc1)c2ccc(nn2)[n+]3c(nc([nH]3)Nc4ccc(cc4)CNC(=O)CCCCNc5cccc6c5CN(C6=O)C7C(=O)NC(=O)CC7)N

Canonical_SMILES O=C(NCc1ccc(cc1)Nc1[nH]n(c(n1)N)c1ccc(nn1)c1ccccc1)CCCCNc1cccc2c1CN(C2=O)[C@@H]1CCC(=O)NC1=O

InChI 1/C37H37N11O4/c38-36-43-37(46-48(36)31-18-16-28(44-45-31)24-7-2-1-3-8-24)41-25-14-12-23(13-15-25)21-40-32(49)11-4-5-20-39-29-10-6-9-26-27(29)22-47(35(26)52)30-17-19-33(50)42-34(30)51/h1-3,6-10,12-16,18,30,39H,4-5,11,17,19-22H2,(H5,38,40,41,42,43,46,49,50,51)/p+1/fC37H38N11O4/h40-42,46H,38H2/q+1

InChI_3D 1S/C37H38N11O4/c38-36-43-37(46-48(36)31-18-16-28(44-45-31)24-7-2-1-3-8-24)41-25-14-12-23(13-15-25)21-40-32(49)11-4-5-20-39-29-10-6-9-26-27(29)22-47(35(26)52)30-17-19-33(50)42-34(30)51/h1-3,6-10,12-16,18,30,39H,4-5,11,17,19-22,38H2,(H,40,49)(H2,41,43,46)(H,42,50,51)/t30-/m1/s1

AuxInfo 1/6/N:1,2,3,35,36,4,5,6,7,10,34,8,9,11,12,13,31,14,30,37,33,29,18,15,19,16,17,21,20,32,22,28,26,27,25,24,23,45,47,48,46,43,38,39,40,41,44,42,52,50,51,49/E:(2,3)(7,8)(12,13)(14,15)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;d23s24;d21;d22s39;s23;s22d24s41;s26s27;s25s29s32;s24;s19s23;s20s37;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;s41;s43;s45;s45;s46;s47;s48;/rC:-17.1047,6.7802,0;-16.525,7.595,0;-16.6942,5.8683,0;;-15.5246,7.4969,0;-15.6938,5.7702,0;.868,-.4979,0;-6.9248,5.0112,0;-6.0573,6.5137,0;0,1.0058,0;-7.7953,5.5138,0;-6.9278,7.0163,0;-13.6961,5.57,0;-12.7009,5.4723,0;-15.1039,6.584,0;1.736,-.0013,0;1.736,1.0058,0;-6.0602,5.5137,0;-7.8013,6.5189,0;.868,1.5137,0;-14.1087,6.4865,0;-12.1142,6.2821,0;-9.5333,6.5189,0;-10.6152,5.3162,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-3.4621,5.0137,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;5.0358,.5023,0;-5.1942,5.0137,0;-2.5961,4.5137,0;-1.7301,4.0137,0;-.8641,3.5137,0;.002,3.0137,0;-9.6368,5.5228,0;-13.5261,7.3053,0;-12.5268,7.1986,0;-10.4478,6.9274,0;-11.1194,6.1803,0;6.7536,.2013,0;3.2858,.5022,0;-11.0204,4.402,0;-8.6673,7.0189,0;.868,2.5137,0;-4.3282,4.5137,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-3.4621,6.0137,0;-17.6023,6.8289,0;-16.7322,8.05,0;-16.9859,5.4621,0;-.4327,-.2506,0;-15.2347,7.9043,0;-15.4886,5.3142,0;.8677,-.9979,0;-6.9241,4.5112,0;-5.6239,6.7631,0;-.4337,1.2545,0;-8.2276,5.2625,0;-6.9264,7.5163,0;-13.9878,5.1638,0;-12.4956,5.0163,0;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;-4.9442,5.4467,0;-5.4442,4.5807,0;-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;-10.5517,7.4165,0;7.2238,.3715,0;-10.7259,3.998,0;-11.5176,4.349,0;-8.6673,7.5189,0;1.301,2.7637,0;-4.3282,4.0137,0;

Duplicates CHEMBL5189420_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189420_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189420_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189420_s0_t1.sdf

Formula	C₃₇H₃₈N₁₁O₄
MW	700.78
InChIKey	FIJOMISMJATBBB-TWCFTWHYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	90
Number_Heavy_Atoms	52
Number_Rings	7
Number_Bonds	96
Rotat_Bonds	14
Unbranched_Chain	5
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	3.08
logP	5.3087
PSA	205.05
MR	202.213
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.18507
PM7_Total_Energy_ev	-8277.93612
PM7_Electronic_Energy_ev	-101289.33761
PM7_Dipole_Debye	8.69992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.838
PM7_LUMO_Energy_ev	-4.93
PM7_COSMO_Area_square_ang	577.93
PM7_COSMO_Volue_cubic_ang	836.44
PM7_Electron_Affinity_ev	4.93
PM7_Ionization_Energy_ev	10.838
PM7_Energy_Gap_ev	5.908
PM7_Global_Hardness_ev	2.954
PM7_Global_Softness_ev	0.33852403520649965
PM7_Chemical_Potential_ev	-7.884
PM7_Electronigativity_ev	7.884
PM7_Back_Donation_Energy_ev	-0.7385
PM7_Electrophilicity_ev	10.520896411645227
OPENEYE_Name	~{N}-[[4-[[3-amino-2-(6-phenylpyridazin-3-yl)-1~{H}-1,2,4-triazol-2-ium-5-yl]amino]phenyl]methyl]-5-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1-oxo-isoindolin-4-yl]amino]pentanamide
SMILES	c1ccc(cc1)c2ccc(nn2)[n+]3c(nc([nH]3)Nc4ccc(cc4)CNC(=O)CCCCNc5cccc6c5CN(C6=O)C7C(=O)NC(=O)CC7)N
Canonical_SMILES	O=C(NCc1ccc(cc1)Nc1[nH]n(c(n1)N)c1ccc(nn1)c1ccccc1)CCCCNc1cccc2c1CN(C2=O)[C@@H]1CCC(=O)NC1=O
InChI	1/C37H37N11O4/c38-36-43-37(46-48(36)31-18-16-28(44-45-31)24-7-2-1-3-8-24)41-25-14-12-23(13-15-25)21-40-32(49)11-4-5-20-39-29-10-6-9-26-27(29)22-47(35(26)52)30-17-19-33(50)42-34(30)51/h1-3,6-10,12-16,18,30,39H,4-5,11,17,19-22H2,(H5,38,40,41,42,43,46,49,50,51)/p+1/fC37H38N11O4/h40-42,46H,38H2/q+1
InChI_3D	1S/C37H38N11O4/c38-36-43-37(46-48(36)31-18-16-28(44-45-31)24-7-2-1-3-8-24)41-25-14-12-23(13-15-25)21-40-32(49)11-4-5-20-39-29-10-6-9-26-27(29)22-47(35(26)52)30-17-19-33(50)42-34(30)51/h1-3,6-10,12-16,18,30,39H,4-5,11,17,19-22,38H2,(H,40,49)(H2,41,43,46)(H,42,50,51)/t30-/m1/s1
AuxInfo	1/6/N:1,2,3,35,36,4,5,6,7,10,34,8,9,11,12,13,31,14,30,37,33,29,18,15,19,16,17,21,20,32,22,28,26,27,25,24,23,45,47,48,46,43,38,39,40,41,44,42,52,50,51,49/E:(2,3)(7,8)(12,13)(14,15)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;d23s24;d21;d22s39;s23;s22d24s41;s26s27;s25s29s32;s24;s19s23;s20s37;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;s41;s43;s45;s45;s46;s47;s48;/rC:-17.1047,6.7802,0;-16.525,7.595,0;-16.6942,5.8683,0;;-15.5246,7.4969,0;-15.6938,5.7702,0;.868,-.4979,0;-6.9248,5.0112,0;-6.0573,6.5137,0;0,1.0058,0;-7.7953,5.5138,0;-6.9278,7.0163,0;-13.6961,5.57,0;-12.7009,5.4723,0;-15.1039,6.584,0;1.736,-.0013,0;1.736,1.0058,0;-6.0602,5.5137,0;-7.8013,6.5189,0;.868,1.5137,0;-14.1087,6.4865,0;-12.1142,6.2821,0;-9.5333,6.5189,0;-10.6152,5.3162,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-3.4621,5.0137,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;5.0358,.5023,0;-5.1942,5.0137,0;-2.5961,4.5137,0;-1.7301,4.0137,0;-.8641,3.5137,0;.002,3.0137,0;-9.6368,5.5228,0;-13.5261,7.3053,0;-12.5268,7.1986,0;-10.4478,6.9274,0;-11.1194,6.1803,0;6.7536,.2013,0;3.2858,.5022,0;-11.0204,4.402,0;-8.6673,7.0189,0;.868,2.5137,0;-4.3282,4.5137,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-3.4621,6.0137,0;-17.6023,6.8289,0;-16.7322,8.05,0;-16.9859,5.4621,0;-.4327,-.2506,0;-15.2347,7.9043,0;-15.4886,5.3142,0;.8677,-.9979,0;-6.9241,4.5112,0;-5.6239,6.7631,0;-.4337,1.2545,0;-8.2276,5.2625,0;-6.9264,7.5163,0;-13.9878,5.1638,0;-12.4956,5.0163,0;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;-4.9442,5.4467,0;-5.4442,4.5807,0;-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;-10.5517,7.4165,0;7.2238,.3715,0;-10.7259,3.998,0;-11.5176,4.349,0;-8.6673,7.5189,0;1.301,2.7637,0;-4.3282,4.0137,0;
Duplicates	CHEMBL5189420_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189420_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189420_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189420_s0_t1.sdf