CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195931 (2538681)

Formula C₃₆H₄₀N₁₂O₆S

MW 768.85

InChIKey TZNRCNMTHDRETM-ODHFWFFENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 55

Number_Rings 7

Number_Bonds 101

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 18

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP 1.8

logP 5.1702

PSA 262.36

MR 205.035

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.72508

PM7_Total_Energy_ev -9140.73817

PM7_Electronic_Energy_ev -119521.26801

PM7_Dipole_Debye 5.66803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev -0.869

PM7_COSMO_Area_square_ang 568.08

PM7_COSMO_Volue_cubic_ang 891.16

PM7_Electron_Affinity_ev 0.869

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -4.796

PM7_Electronigativity_ev 4.796

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 2.9286498599439774

OPENEYE_Name 3-[(~{E})-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-7-[(3~{S})-tetrahydrofuran-3-yl]oxy-benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide

SMILES c1c(cc(c2c1nc(n2CC=CCn3c4c(cc(s4)C(=O)N)nc3NC(=O)c5cc(nn5CC)C)NC(=O)c6cc(nn6CC)C)OC7CCOC7)C(=O)N

Canonical_SMILES CCn1nc(cc1C(=O)Nc1nc2c(n1C/C=C/Cn1c(NC(=O)c3cc(nn3CC)C)nc3c1c(O[C@@H]1COCC1)cc(c3)C(=O)N)sc(c2)C(=O)N)C

InChI 1/C36H40N12O6S/c1-5-47-25(13-19(3)43-47)32(51)41-35-39-23-15-21(30(37)49)16-27(54-22-9-12-53-18-22)29(23)45(35)10-7-8-11-46-34-24(17-28(55-34)31(38)50)40-36(46)42-33(52)26-14-20(4)44-48(26)6-2/h7-8,13-17,22H,5-6,9-12,18H2,1-4H3,(H2,37,49)(H2,38,50)(H,39,41,51)(H,40,42,52)/f/h41-42H,37-38H2

InChI_3D 1S/C36H40N12O6S/c1-5-47-25(13-19(3)43-47)32(51)41-35-39-23-15-21(30(37)49)16-27(54-22-9-12-53-18-22)29(23)45(35)10-7-8-11-46-34-24(17-28(55-34)31(38)50)40-36(46)42-33(52)26-14-20(4)44-48(26)6-2/h7-8,13-17,22H,5-6,9-12,18H2,1-4H3,(H2,37,49)(H2,38,50)(H,39,41,51)(H,40,42,52)/b8-7+/t22-/m0/s1

AuxInfo 1/1/N:31,32,29,30,35,36,19,20,25,33,34,26,4,5,1,2,3,27,14,15,6,28,7,8,11,12,10,13,9,21,24,22,23,16,17,18,45,46,37,38,47,48,39,40,41,44,42,43,49,52,50,51,53,54,55/F:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;s1;s3;d7;d2s9;d4;d5;d3;s4;s5;d8;;;;w19;s6;s11;s12;s13;;s25;;s25s27;s14;s15;;;s19;s20;s31;s32;s7d17;s8d18;d14;d15;s9s17s33;s11s35s39;s12s36s40;s16s18s34;s21;s24;s17s22;s18s23;d21;d22;d23;d24;s26s27;s10s28;s13s16;s1;s2;s3;s4;s5;s19;s20;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s45;s45;s46;s46;s47;s48;/rC:.868,-1.5037,0;;5.1631,6.477,0;6.3735,-.5585,0;-.4146,5.7227,0;0,-1.0058,0;1.736,-1.0071,0;4.2121,6.1675,0;1.736,0,0;.868,.5079,0;5.7859,-1.3695,0;.1731,6.5336,0;5.7513,5.6682,0;7.3241,-.8688,0;-1.3651,6.0331,0;4.2121,5.1674,0;3.2858,-.5036,0;2.6731,5.6675,0;3.3119,2.2131,0;2.6428,2.9563,0;-.8653,-1.507,0;4.7859,-1.3695,0;1.1731,6.5335,0;6.7513,5.6686,0;-.951,2.3158,0;-.95,3.3158,0;.5913,2.8177,0;.002,2.0079,0;8.1321,-.2797,0;-2.1732,5.444,0;5.7553,-4.0825,0;.2039,9.2466,0;3.0029,1.262,0;2.9518,3.9073,0;6.0645,-3.1315,0;-.1053,8.2956,0;2.6938,-1.3184,0;3.261,6.4766,0;7.3288,-1.8692,0;-1.3697,7.0334,0;2.6938,.311,0;6.3736,-2.1804,0;-.4146,7.3446,0;3.2609,4.8584,0;-1.732,-1.0082,0;7.2517,4.8028,0;4.2858,-.5035,0;1.6731,5.6675,0;-.8639,-2.507,0;4.2859,-2.2356,0;1.6732,7.3996,0;7.251,6.5349,0;-.0001,3.6297,0;.868,1.5079,0;5.1638,4.859,0;.8677,-2.0037,0;-.4337,.2487,0;5.3174,6.9527,0;6.219,-.083,0;-.2602,5.2471,0;3.801,2.317,0;2.1537,2.8523,0;-1.0546,1.8267,0;-1.4483,2.3682,0;-1.4472,3.263,0;-1.0554,3.8045,0;.9627,3.1525,0;.9629,2.4831,0;-.201,1.551,0;7.8375,.1244,0;8.4267,-.6837,0;8.5361,.0149,0;-1.8787,5.04,0;-2.4677,5.8481,0;-2.5773,5.1495,0;6.2308,-4.237,0;5.2798,-3.9279,0;5.6008,-4.558,0;-.2716,9.4012,0;.6794,9.092,0;.3586,9.7221,0;2.5273,1.4166,0;3.4784,1.1075,0;2.4763,4.0618,0;3.4274,3.7528,0;5.589,-2.9769,0;6.54,-3.286,0;.3702,8.141,0;-.5808,8.4502,0;-1.7328,-.5082,0;-2.1647,-1.2588,0;7.0019,4.3697,0;7.7517,4.803,0;4.5358,-.0705,0;1.4231,5.2345,0;

Duplicates CHEMBL5195931

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195931.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195931.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195931.sdf

Formula	C₃₆H₄₀N₁₂O₆S
MW	768.85
InChIKey	TZNRCNMTHDRETM-ODHFWFFENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	55
Number_Rings	7
Number_Bonds	101
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	18
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	1.8
logP	5.1702
PSA	262.36
MR	205.035
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.72508
PM7_Total_Energy_ev	-9140.73817
PM7_Electronic_Energy_ev	-119521.26801
PM7_Dipole_Debye	5.66803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	-0.869
PM7_COSMO_Area_square_ang	568.08
PM7_COSMO_Volue_cubic_ang	891.16
PM7_Electron_Affinity_ev	0.869
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-4.796
PM7_Electronigativity_ev	4.796
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	2.9286498599439774
OPENEYE_Name	3-[(~{E})-4-[5-carbamoyl-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]-7-[(3~{S})-tetrahydrofuran-3-yl]oxy-benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide
SMILES	c1c(cc(c2c1nc(n2CC=CCn3c4c(cc(s4)C(=O)N)nc3NC(=O)c5cc(nn5CC)C)NC(=O)c6cc(nn6CC)C)OC7CCOC7)C(=O)N
Canonical_SMILES	CCn1nc(cc1C(=O)Nc1nc2c(n1C/C=C/Cn1c(NC(=O)c3cc(nn3CC)C)nc3c1c(O[C@@H]1COCC1)cc(c3)C(=O)N)sc(c2)C(=O)N)C
InChI	1/C36H40N12O6S/c1-5-47-25(13-19(3)43-47)32(51)41-35-39-23-15-21(30(37)49)16-27(54-22-9-12-53-18-22)29(23)45(35)10-7-8-11-46-34-24(17-28(55-34)31(38)50)40-36(46)42-33(52)26-14-20(4)44-48(26)6-2/h7-8,13-17,22H,5-6,9-12,18H2,1-4H3,(H2,37,49)(H2,38,50)(H,39,41,51)(H,40,42,52)/f/h41-42H,37-38H2
InChI_3D	1S/C36H40N12O6S/c1-5-47-25(13-19(3)43-47)32(51)41-35-39-23-15-21(30(37)49)16-27(54-22-9-12-53-18-22)29(23)45(35)10-7-8-11-46-34-24(17-28(55-34)31(38)50)40-36(46)42-33(52)26-14-20(4)44-48(26)6-2/h7-8,13-17,22H,5-6,9-12,18H2,1-4H3,(H2,37,49)(H2,38,50)(H,39,41,51)(H,40,42,52)/b8-7+/t22-/m0/s1
AuxInfo	1/1/N:31,32,29,30,35,36,19,20,25,33,34,26,4,5,1,2,3,27,14,15,6,28,7,8,11,12,10,13,9,21,24,22,23,16,17,18,45,46,37,38,47,48,39,40,41,44,42,43,49,52,50,51,53,54,55/F:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;s1;s3;d7;d2s9;d4;d5;d3;s4;s5;d8;;;;w19;s6;s11;s12;s13;;s25;;s25s27;s14;s15;;;s19;s20;s31;s32;s7d17;s8d18;d14;d15;s9s17s33;s11s35s39;s12s36s40;s16s18s34;s21;s24;s17s22;s18s23;d21;d22;d23;d24;s26s27;s10s28;s13s16;s1;s2;s3;s4;s5;s19;s20;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s45;s45;s46;s46;s47;s48;/rC:.868,-1.5037,0;;5.1631,6.477,0;6.3735,-.5585,0;-.4146,5.7227,0;0,-1.0058,0;1.736,-1.0071,0;4.2121,6.1675,0;1.736,0,0;.868,.5079,0;5.7859,-1.3695,0;.1731,6.5336,0;5.7513,5.6682,0;7.3241,-.8688,0;-1.3651,6.0331,0;4.2121,5.1674,0;3.2858,-.5036,0;2.6731,5.6675,0;3.3119,2.2131,0;2.6428,2.9563,0;-.8653,-1.507,0;4.7859,-1.3695,0;1.1731,6.5335,0;6.7513,5.6686,0;-.951,2.3158,0;-.95,3.3158,0;.5913,2.8177,0;.002,2.0079,0;8.1321,-.2797,0;-2.1732,5.444,0;5.7553,-4.0825,0;.2039,9.2466,0;3.0029,1.262,0;2.9518,3.9073,0;6.0645,-3.1315,0;-.1053,8.2956,0;2.6938,-1.3184,0;3.261,6.4766,0;7.3288,-1.8692,0;-1.3697,7.0334,0;2.6938,.311,0;6.3736,-2.1804,0;-.4146,7.3446,0;3.2609,4.8584,0;-1.732,-1.0082,0;7.2517,4.8028,0;4.2858,-.5035,0;1.6731,5.6675,0;-.8639,-2.507,0;4.2859,-2.2356,0;1.6732,7.3996,0;7.251,6.5349,0;-.0001,3.6297,0;.868,1.5079,0;5.1638,4.859,0;.8677,-2.0037,0;-.4337,.2487,0;5.3174,6.9527,0;6.219,-.083,0;-.2602,5.2471,0;3.801,2.317,0;2.1537,2.8523,0;-1.0546,1.8267,0;-1.4483,2.3682,0;-1.4472,3.263,0;-1.0554,3.8045,0;.9627,3.1525,0;.9629,2.4831,0;-.201,1.551,0;7.8375,.1244,0;8.4267,-.6837,0;8.5361,.0149,0;-1.8787,5.04,0;-2.4677,5.8481,0;-2.5773,5.1495,0;6.2308,-4.237,0;5.2798,-3.9279,0;5.6008,-4.558,0;-.2716,9.4012,0;.6794,9.092,0;.3586,9.7221,0;2.5273,1.4166,0;3.4784,1.1075,0;2.4763,4.0618,0;3.4274,3.7528,0;5.589,-2.9769,0;6.54,-3.286,0;.3702,8.141,0;-.5808,8.4502,0;-1.7328,-.5082,0;-2.1647,-1.2588,0;7.0019,4.3697,0;7.7517,4.803,0;4.5358,-.0705,0;1.4231,5.2345,0;
Duplicates	CHEMBL5195931
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195931.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195931.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195931.sdf