CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193293 (2535779)

Formula C₃₀H₃₄N₁₂O₄S₂

MW 690.8

InChIKey KCXQPUVHSPHCKZ-XOMGWIHUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 16

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 2.05

logP 5.288

PSA 272.14

MR 183.502

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.82423

PM7_Total_Energy_ev -7909.26095

PM7_Electronic_Energy_ev -95856.77433

PM7_Dipole_Debye 2.64725

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 508.82

PM7_COSMO_Volue_cubic_ang 794.22

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -4.8

PM7_Electronigativity_ev 4.8

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 2.9447852760736195

OPENEYE_Name 3-[4-[5-carbamoyl-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]thieno[2,3-d]imidazol-3-yl]butyl]-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide

SMILES c1c2c(n(c(n2)NC(=O)c3cc(nn3CC)C)CCCCn4c5c(cc(s5)C(=O)N)nc4NC(=O)c6cc(nn6CC)C)sc1C(=O)N

Canonical_SMILES CCn1nc(cc1C(=O)Nc1nc2c(n1CCCCn1c(NC(=O)c3cc(nn3CC)C)nc3c1sc(c3)C(=O)N)sc(c2)C(=O)N)C

InChI 1/C30H34N12O4S2/c1-5-41-19(11-15(3)37-41)25(45)35-29-33-17-13-21(23(31)43)47-27(17)39(29)9-7-8-10-40-28-18(14-22(48-28)24(32)44)34-30(40)36-26(46)20-12-16(4)38-42(20)6-2/h11-14H,5-10H2,1-4H3,(H2,31,43)(H2,32,44)(H,33,35,45)(H,34,36,46)/f/h35-36H,31-32H2

InChI_3D 1S/C30H34N12O4S2/c1-5-41-19(11-15(3)37-41)25(45)35-29-33-17-13-21(23(31)43)47-27(17)39(29)9-7-8-10-40-28-18(14-22(48-28)24(32)44)34-30(40)36-26(46)20-12-16(4)38-42(20)6-2/h11-14H,5-10H2,1-4H3,(H2,31,43)(H2,32,44)(H,33,35,45)(H,34,36,46)

AuxInfo 1/1/N:23,24,21,22,27,28,25,26,29,30,3,4,1,2,11,12,5,6,7,8,9,10,19,20,17,18,13,14,15,16,39,40,31,32,41,42,33,34,37,38,35,36,45,46,43,44,47,48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/gE:(1,2)(3,4)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;d3;d4;d1;d2;s3;s4;d5;d6;;;s7;s8;s9;s10;s11;s12;;;;s25;s23;s24;s25;s26;s5d15;s6d16;d11;d12;s7s27s33;s8s28s34;s13s15s29;s14s16s30;s19;s20;s15s17;s16s18;d17;d18;d19;d20;s9s13;s10s14;s1;s2;s3;s4;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s39;s39;s40;s40;s41;s42;/rC:2.4863,-.821,0;-2.8267,7.1961,0;-3.0879,-.0411,0;2.7475,6.4161,0;1.5367,-.5071,0;-1.8771,6.8822,0;-2.5039,-.8547,0;2.1635,7.2297,0;3.0782,-.0149,0;-3.4186,6.39,0;-4.0399,-.3471,0;3.6994,6.7222,0;1.5413,.493,0;-1.8817,5.8821,0;;-.3404,6.3751,0;-1.5039,-.8592,0;1.1635,7.2343,0;4.0782,-.0199,0;-4.4186,6.3949,0;-4.8452,.2457,0;4.5048,6.1294,0;-2.4855,-3.5678,0;2.1451,9.9428,0;-.0179,2.7113,0;-.3226,3.6638,0;-2.7904,-2.6154,0;2.45,8.9904,0;.2868,1.7589,0;-.6272,4.6162,0;.5842,-.8118,0;-.9246,7.1869,0;-4.0491,-1.3474,0;3.7086,7.7225,0;-3.0953,-1.663,0;2.7549,8.0381,0;.5915,.8064,0;-.9319,5.5687,0;4.5825,.8436,0;-4.9229,5.5314,0;-1,.0045,0;.6596,6.3705,0;-1.0079,-1.7275,0;.6674,8.1026,0;4.5739,-.8884,0;-4.9143,7.2634,0;2.4944,.797,0;-2.8348,5.5781,0;2.6384,-1.2973,0;-2.9788,7.6724,0;-2.9313,.4338,0;2.5909,5.9413,0;-4.5489,.6484,0;-5.1416,-.157,0;-5.2479,.542,0;4.2084,5.7267,0;4.8012,6.5321,0;4.9075,5.833,0;-2.9617,-3.7202,0;-2.0093,-3.4153,0;-2.3331,-4.044,0;2.6213,10.0953,0;1.6689,9.7904,0;1.9927,10.419,0;.4584,2.8636,0;-.4941,2.559,0;-.7988,3.5114,0;.1537,3.8161,0;-2.3142,-2.4629,0;-3.2666,-2.7678,0;1.9738,8.838,0;2.9262,9.1429,0;.763,1.9112,0;-.1894,1.6065,0;-1.1035,4.4639,0;-.151,4.7686,0;5.0825,.8412,0;4.3347,1.2779,0;-5.4229,5.5339,0;-4.6751,5.0972,0;-1.248,.4387,0;.9076,5.9364,0;

Duplicates CHEMBL5193293

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193293.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193293.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193293.sdf

Formula	C₃₀H₃₄N₁₂O₄S₂
MW	690.8
InChIKey	KCXQPUVHSPHCKZ-XOMGWIHUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	16
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	2.05
logP	5.288
PSA	272.14
MR	183.502
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.82423
PM7_Total_Energy_ev	-7909.26095
PM7_Electronic_Energy_ev	-95856.77433
PM7_Dipole_Debye	2.64725
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	508.82
PM7_COSMO_Volue_cubic_ang	794.22
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-4.8
PM7_Electronigativity_ev	4.8
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	2.9447852760736195
OPENEYE_Name	3-[4-[5-carbamoyl-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]thieno[2,3-d]imidazol-3-yl]butyl]-2-[(2-ethyl-5-methyl-pyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide
SMILES	c1c2c(n(c(n2)NC(=O)c3cc(nn3CC)C)CCCCn4c5c(cc(s5)C(=O)N)nc4NC(=O)c6cc(nn6CC)C)sc1C(=O)N
Canonical_SMILES	CCn1nc(cc1C(=O)Nc1nc2c(n1CCCCn1c(NC(=O)c3cc(nn3CC)C)nc3c1sc(c3)C(=O)N)sc(c2)C(=O)N)C
InChI	1/C30H34N12O4S2/c1-5-41-19(11-15(3)37-41)25(45)35-29-33-17-13-21(23(31)43)47-27(17)39(29)9-7-8-10-40-28-18(14-22(48-28)24(32)44)34-30(40)36-26(46)20-12-16(4)38-42(20)6-2/h11-14H,5-10H2,1-4H3,(H2,31,43)(H2,32,44)(H,33,35,45)(H,34,36,46)/f/h35-36H,31-32H2
InChI_3D	1S/C30H34N12O4S2/c1-5-41-19(11-15(3)37-41)25(45)35-29-33-17-13-21(23(31)43)47-27(17)39(29)9-7-8-10-40-28-18(14-22(48-28)24(32)44)34-30(40)36-26(46)20-12-16(4)38-42(20)6-2/h11-14H,5-10H2,1-4H3,(H2,31,43)(H2,32,44)(H,33,35,45)(H,34,36,46)
AuxInfo	1/1/N:23,24,21,22,27,28,25,26,29,30,3,4,1,2,11,12,5,6,7,8,9,10,19,20,17,18,13,14,15,16,39,40,31,32,41,42,33,34,37,38,35,36,45,46,43,44,47,48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/gE:(1,2)(3,4)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;d3;d4;d1;d2;s3;s4;d5;d6;;;s7;s8;s9;s10;s11;s12;;;;s25;s23;s24;s25;s26;s5d15;s6d16;d11;d12;s7s27s33;s8s28s34;s13s15s29;s14s16s30;s19;s20;s15s17;s16s18;d17;d18;d19;d20;s9s13;s10s14;s1;s2;s3;s4;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s39;s39;s40;s40;s41;s42;/rC:2.4863,-.821,0;-2.8267,7.1961,0;-3.0879,-.0411,0;2.7475,6.4161,0;1.5367,-.5071,0;-1.8771,6.8822,0;-2.5039,-.8547,0;2.1635,7.2297,0;3.0782,-.0149,0;-3.4186,6.39,0;-4.0399,-.3471,0;3.6994,6.7222,0;1.5413,.493,0;-1.8817,5.8821,0;;-.3404,6.3751,0;-1.5039,-.8592,0;1.1635,7.2343,0;4.0782,-.0199,0;-4.4186,6.3949,0;-4.8452,.2457,0;4.5048,6.1294,0;-2.4855,-3.5678,0;2.1451,9.9428,0;-.0179,2.7113,0;-.3226,3.6638,0;-2.7904,-2.6154,0;2.45,8.9904,0;.2868,1.7589,0;-.6272,4.6162,0;.5842,-.8118,0;-.9246,7.1869,0;-4.0491,-1.3474,0;3.7086,7.7225,0;-3.0953,-1.663,0;2.7549,8.0381,0;.5915,.8064,0;-.9319,5.5687,0;4.5825,.8436,0;-4.9229,5.5314,0;-1,.0045,0;.6596,6.3705,0;-1.0079,-1.7275,0;.6674,8.1026,0;4.5739,-.8884,0;-4.9143,7.2634,0;2.4944,.797,0;-2.8348,5.5781,0;2.6384,-1.2973,0;-2.9788,7.6724,0;-2.9313,.4338,0;2.5909,5.9413,0;-4.5489,.6484,0;-5.1416,-.157,0;-5.2479,.542,0;4.2084,5.7267,0;4.8012,6.5321,0;4.9075,5.833,0;-2.9617,-3.7202,0;-2.0093,-3.4153,0;-2.3331,-4.044,0;2.6213,10.0953,0;1.6689,9.7904,0;1.9927,10.419,0;.4584,2.8636,0;-.4941,2.559,0;-.7988,3.5114,0;.1537,3.8161,0;-2.3142,-2.4629,0;-3.2666,-2.7678,0;1.9738,8.838,0;2.9262,9.1429,0;.763,1.9112,0;-.1894,1.6065,0;-1.1035,4.4639,0;-.151,4.7686,0;5.0825,.8412,0;4.3347,1.2779,0;-5.4229,5.5339,0;-4.6751,5.0972,0;-1.248,.4387,0;.9076,5.9364,0;
Duplicates	CHEMBL5193293
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193293.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193293.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193293.sdf