CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192190_t0 (2534558)

Formula C₄₁H₃₅ClN₆O₁₀

MW 807.21

InChIKey YZKACDRKIHSSEU-UWJYMYAYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 58

Number_Rings 7

Number_Bonds 99

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 16

HB_Donor 5

HB_Acceptor 11

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 5.09

logP 6.7993

PSA 236.01

MR 212.243

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.45203

PM7_Total_Energy_ev -9842.89729

PM7_Electronic_Energy_ev -122387.56177

PM7_Dipole_Debye 4.50622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.159

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 635.42

PM7_COSMO_Volue_cubic_ang 947.08

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 9.159

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -5.112

PM7_Electronigativity_ev 5.112

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 3.2286315789473683

OPENEYE_Name ~{O}1-[[2-butyl-5-chloro-3-[[4-[2-(1~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] ~{O}4-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-chromen-2-yl)phenyl] butanedioate

SMILES c1ccc(c(c1)c2ccc(cc2)Cn3c(c(nc3CCCC)Cl)COC(=O)CCC(=O)Oc4cc(ccc4O)c5c(c(=O)c6c(o5)cc(cc6O)O)O)c7nnn[nH]7

Canonical_SMILES CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1[nH]nnn1)COC(=O)CCC(=O)Oc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O)Cl

InChI 1/C41H35ClN6O10/c1-2-3-8-33-43-40(42)28(48(33)20-22-9-11-23(12-10-22)26-6-4-5-7-27(26)41-44-46-47-45-41)21-56-34(52)15-16-35(53)57-31-17-24(13-14-29(31)50)39-38(55)37(54)36-30(51)18-25(49)19-32(36)58-39/h4-7,9-14,17-19,49-51,55H,2-3,8,15-16,20-21H2,1H3,(H,44,45,46,47)/f/h44H

InChI_3D 1S/C41H35ClN6O10/c1-2-3-8-33-43-40(42)28(48(33)20-22-9-11-23(12-10-22)26-6-4-5-7-27(26)41-44-46-47-45-41)21-56-34(52)15-16-35(53)57-31-17-24(13-14-29(31)50)39-38(55)37(54)36-30(51)18-25(49)19-32(36)58-39/h4-7,9-14,17-19,49-51,55H,2-3,8,15-16,20-21H2,1H3,(H,44,45,46,47)

AuxInfo 1/1/N:34,40,41,1,2,3,4,37,8,9,5,6,7,10,39,38,11,13,12,35,36,19,14,17,23,15,16,25,21,24,22,20,28,33,32,18,30,31,29,26,27,58,42,43,46,44,45,47,53,52,54,50,49,48,55,57,56,51/E:(9,10)(11,12)(44,45)(46,47)/F:34,40,41,1,2,3,4,37,8,9,5,6,7,10,39,38,11,13,12,35,36,19,14,17,23,15,16,25,21,24,22,20,28,33,32,18,30,31,29,26,27,58,42,46,43,45,44,47,53,52,54,50,49,48,55,57,56,51/E:(9,10)(11,12)/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;d7;;;;s5d6;d3s14;d4s15;s7d11;;s8d9;d12s18;s10;s11d21;s12d13;s13d18;;d25;s16;;s17;s18;d29s30;;;;s19;s25;s28;s32;s33s38;s34;s37s40;s26d28;d27;s43;d44;s27s45;s25s28s35;d30;d32;d33;s20s29;s21;s23;s24;s31;s22s32;s33s36;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s46;s52;s53;s54;s55;/rC:-.076,7.8498,0;.7864,8.3562,0;-.0744,6.8498,0;1.6592,7.8575,0;1.6693,4.1049,0;-.0657,4.1023,0;-9.1051,1.1336,0;1.6709,3.0997,0;-.0641,3.0971,0;-8.3641,1.8052,0;-7.9435,-.1554,0;-12.3019,-.5601,0;-12.8341,-2.222,0;.8011,4.6011,0;.7984,6.3511,0;1.6696,6.8524,0;-8.8996,.1549,0;-11.1362,-1.8601,0;.8041,2.5907,0;-11.3455,-.8751,0;-7.408,1.4949,0;-7.1928,.5131,0;-13.0444,-1.2385,0;-11.8812,-2.5272,0;;.3065,-.9519,0;2.5378,6.3563,0;1.6196,0,0;-9.6435,-.5135,0;-10.1838,-2.1697,0;-9.4341,-1.4985,0;-5.4988,.8738,0;-2.6452,-.0521,0;3.4943,-2.5466,0;.8057,1.5907,0;-.9512,.3087,0;2.5711,.3078,0;-4.5476,.5652,0;-3.5964,.2565,0;3.1866,-1.5952,0;2.8788,-.6437,0;1.3079,-.9519,0;2.6438,5.3619,0;3.6242,5.1576,0;4.1236,6.0259,0;3.4487,6.7701,0;.8072,.5907,0;-9.9774,-3.1482,0;-5.7071,1.8519,0;-2.4369,-1.0302,0;-10.6025,-.1996,0;-6.6671,2.1665,0;-13.9968,-.9336,0;-11.6725,-3.5052,0;-8.4835,-1.8088,0;-6.2417,.2044,0;-1.9024,.6173,0;-.2824,-1.7601,0;-.5101,8.0979,0;.7834,8.8562,0;-.5066,6.5985,0;2.0903,8.1107,0;2.1016,4.3562,0;-.4987,4.3522,0;-9.5807,1.2879,0;2.105,2.8517,0;-.4975,2.8477,0;-8.469,2.2941,0;-7.8408,-.6447,0;-12.4067,-.0712,0;-13.2048,-2.5576,0;3.0186,-2.7005,0;3.9701,-2.3928,0;3.6482,-3.0224,0;1.3057,1.5915,0;.3057,1.5899,0;-1.1055,-.1669,0;-.7969,.7842,0;3.0468,.4616,0;2.4172,.7835,0;-4.3933,1.0408,0;-4.7019,.0896,0;-3.7507,-.2191,0;-3.4421,.7321,0;3.6623,-1.4413,0;2.7108,-1.7491,0;2.4031,-.7976,0;3.3546,-.4898,0;3.5499,7.2598,0;-6.7727,2.6552,0;-14.367,-1.2697,0;-11.1969,-3.6594,0;-8.3802,-2.298,0;

Duplicates CHEMBL5192190_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192190_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192190_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192190_t0.sdf

Formula	C₄₁H₃₅ClN₆O₁₀
MW	807.21
InChIKey	YZKACDRKIHSSEU-UWJYMYAYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	58
Number_Rings	7
Number_Bonds	99
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	16
HB_Donor	5
HB_Acceptor	11
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	5.09
logP	6.7993
PSA	236.01
MR	212.243
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.45203
PM7_Total_Energy_ev	-9842.89729
PM7_Electronic_Energy_ev	-122387.56177
PM7_Dipole_Debye	4.50622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.159
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	635.42
PM7_COSMO_Volue_cubic_ang	947.08
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	9.159
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-5.112
PM7_Electronigativity_ev	5.112
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	3.2286315789473683
OPENEYE_Name	~{O}1-[[2-butyl-5-chloro-3-[[4-[2-(1~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl] ~{O}4-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-chromen-2-yl)phenyl] butanedioate
SMILES	c1ccc(c(c1)c2ccc(cc2)Cn3c(c(nc3CCCC)Cl)COC(=O)CCC(=O)Oc4cc(ccc4O)c5c(c(=O)c6c(o5)cc(cc6O)O)O)c7nnn[nH]7
Canonical_SMILES	CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1[nH]nnn1)COC(=O)CCC(=O)Oc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O)Cl
InChI	1/C41H35ClN6O10/c1-2-3-8-33-43-40(42)28(48(33)20-22-9-11-23(12-10-22)26-6-4-5-7-27(26)41-44-46-47-45-41)21-56-34(52)15-16-35(53)57-31-17-24(13-14-29(31)50)39-38(55)37(54)36-30(51)18-25(49)19-32(36)58-39/h4-7,9-14,17-19,49-51,55H,2-3,8,15-16,20-21H2,1H3,(H,44,45,46,47)/f/h44H
InChI_3D	1S/C41H35ClN6O10/c1-2-3-8-33-43-40(42)28(48(33)20-22-9-11-23(12-10-22)26-6-4-5-7-27(26)41-44-46-47-45-41)21-56-34(52)15-16-35(53)57-31-17-24(13-14-29(31)50)39-38(55)37(54)36-30(51)18-25(49)19-32(36)58-39/h4-7,9-14,17-19,49-51,55H,2-3,8,15-16,20-21H2,1H3,(H,44,45,46,47)
AuxInfo	1/1/N:34,40,41,1,2,3,4,37,8,9,5,6,7,10,39,38,11,13,12,35,36,19,14,17,23,15,16,25,21,24,22,20,28,33,32,18,30,31,29,26,27,58,42,43,46,44,45,47,53,52,54,50,49,48,55,57,56,51/E:(9,10)(11,12)(44,45)(46,47)/F:34,40,41,1,2,3,4,37,8,9,5,6,7,10,39,38,11,13,12,35,36,19,14,17,23,15,16,25,21,24,22,20,28,33,32,18,30,31,29,26,27,58,42,46,43,45,44,47,53,52,54,50,49,48,55,57,56,51/E:(9,10)(11,12)/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;d7;;;;s5d6;d3s14;d4s15;s7d11;;s8d9;d12s18;s10;s11d21;s12d13;s13d18;;d25;s16;;s17;s18;d29s30;;;;s19;s25;s28;s32;s33s38;s34;s37s40;s26d28;d27;s43;d44;s27s45;s25s28s35;d30;d32;d33;s20s29;s21;s23;s24;s31;s22s32;s33s36;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s46;s52;s53;s54;s55;/rC:-.076,7.8498,0;.7864,8.3562,0;-.0744,6.8498,0;1.6592,7.8575,0;1.6693,4.1049,0;-.0657,4.1023,0;-9.1051,1.1336,0;1.6709,3.0997,0;-.0641,3.0971,0;-8.3641,1.8052,0;-7.9435,-.1554,0;-12.3019,-.5601,0;-12.8341,-2.222,0;.8011,4.6011,0;.7984,6.3511,0;1.6696,6.8524,0;-8.8996,.1549,0;-11.1362,-1.8601,0;.8041,2.5907,0;-11.3455,-.8751,0;-7.408,1.4949,0;-7.1928,.5131,0;-13.0444,-1.2385,0;-11.8812,-2.5272,0;;.3065,-.9519,0;2.5378,6.3563,0;1.6196,0,0;-9.6435,-.5135,0;-10.1838,-2.1697,0;-9.4341,-1.4985,0;-5.4988,.8738,0;-2.6452,-.0521,0;3.4943,-2.5466,0;.8057,1.5907,0;-.9512,.3087,0;2.5711,.3078,0;-4.5476,.5652,0;-3.5964,.2565,0;3.1866,-1.5952,0;2.8788,-.6437,0;1.3079,-.9519,0;2.6438,5.3619,0;3.6242,5.1576,0;4.1236,6.0259,0;3.4487,6.7701,0;.8072,.5907,0;-9.9774,-3.1482,0;-5.7071,1.8519,0;-2.4369,-1.0302,0;-10.6025,-.1996,0;-6.6671,2.1665,0;-13.9968,-.9336,0;-11.6725,-3.5052,0;-8.4835,-1.8088,0;-6.2417,.2044,0;-1.9024,.6173,0;-.2824,-1.7601,0;-.5101,8.0979,0;.7834,8.8562,0;-.5066,6.5985,0;2.0903,8.1107,0;2.1016,4.3562,0;-.4987,4.3522,0;-9.5807,1.2879,0;2.105,2.8517,0;-.4975,2.8477,0;-8.469,2.2941,0;-7.8408,-.6447,0;-12.4067,-.0712,0;-13.2048,-2.5576,0;3.0186,-2.7005,0;3.9701,-2.3928,0;3.6482,-3.0224,0;1.3057,1.5915,0;.3057,1.5899,0;-1.1055,-.1669,0;-.7969,.7842,0;3.0468,.4616,0;2.4172,.7835,0;-4.3933,1.0408,0;-4.7019,.0896,0;-3.7507,-.2191,0;-3.4421,.7321,0;3.6623,-1.4413,0;2.7108,-1.7491,0;2.4031,-.7976,0;3.3546,-.4898,0;3.5499,7.2598,0;-6.7727,2.6552,0;-14.367,-1.2697,0;-11.1969,-3.6594,0;-8.3802,-2.298,0;
Duplicates	CHEMBL5192190_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192190_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192190_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192190_t0.sdf