CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193560_p7 (2536062)

Formula C₂₅H₂₈IN₄O₂S

MW 575.49

InChIKey WWULQLJZBBUPTO-SGLJBBESNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.02

logP 6.1563

PSA 92.74

MR 146.083

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 199.40548

PM7_Total_Energy_ev -5175.61393

PM7_Electronic_Energy_ev -49596.33336

PM7_Dipole_Debye 16.32784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.435

PM7_LUMO_Energy_ev -3.628

PM7_COSMO_Area_square_ang 465.98

PM7_COSMO_Volue_cubic_ang 595.63

PM7_Electron_Affinity_ev 3.628

PM7_Ionization_Energy_ev 10.435

PM7_Energy_Gap_ev 6.807

PM7_Global_Hardness_ev 3.4035

PM7_Global_Softness_ev 0.2938151902453357

PM7_Chemical_Potential_ev -7.0315

PM7_Electronigativity_ev 7.0315

PM7_Back_Donation_Energy_ev -0.850875

PM7_Electrophilicity_ev 7.263404179521081

OPENEYE_Name 1-[[5-(5-iodo-2-thienyl)isoxazol-3-yl]methyl]-~{N}-(1-isopropylpiperidin-1-ium-4-yl)indole-2-carboxamide

SMILES c1ccc2c(c1)cc(n2Cc3cc(on3)c4ccc(s4)I)C(=O)NC5CC[NH+](CC5)C(C)C

Canonical_SMILES Ic1ccc(s1)c1onc(c1)Cn1c(cc2c1cccc2)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C

InChI 1/C25H27IN4O2S/c1-16(2)29-11-9-18(10-12-29)27-25(31)21-13-17-5-3-4-6-20(17)30(21)15-19-14-22(32-28-19)23-7-8-24(26)33-23/h3-8,13-14,16,18H,9-12,15H2,1-2H3,(H,27,31)/p+1/fC25H28IN4O2S/h27,29H/q+1

InChI_3D 1S/C25H27IN4O2S/c1-16(2)29-11-9-18(10-12-29)27-25(31)21-13-17-5-3-4-6-20(17)30(21)15-19-14-22(32-28-19)23-7-8-24(26)33-23/h3-8,13-14,16,18H,9-12,15H2,1-2H3,(H,27,31)/p+1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,17,18,19,20,7,8,24,25,9,21,14,10,13,11,12,15,16,33,29,26,28,27,30,31,32/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOSIHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;d3s7;d4s9;d8;d5s11;d7;s8;d6;s13;;;s17;s18;s17s18;;;s14;s22s23;d14;s10s13s24;s19s20s25;s16s21;d16;s11s26;s12s15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s29;s28;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.5894,6.5954,0;2.9997,7.4049,0;2.6938,-.3125,0;2.7222,4.0285,0;1.736,-.0012,0;1.736,1.0058,0;3.311,4.8367,0;3.0005,5.7872,0;3.2858,.5023,0;3.3118,3.219,0;2.0468,7.0965,0;4.2858,.5024,0;7.4742,1.0229,0;6.3601,2.353,0;8.2448,1.6683,0;7.1307,2.9984,0;6.5357,1.3685,0;10.827,2.6515,0;9.8298,3.6543,0;3.0028,2.268,0;9.827,2.6543,0;4.2647,3.5274,0;2.6938,1.3169,0;8.077,2.6594,0;4.7857,1.3684,0;4.7858,-.3636,0;4.2639,4.532,0;2.0476,6.0919,0;1.2379,7.6844,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.0894,6.5953,0;3.1542,7.8804,0;2.8483,-.788,0;2.2222,4.0286,0;7.2229,.5906,0;7.8566,.7008,0;6.1101,2.786,0;5.8905,2.1815,0;8.4935,1.2346,0;8.7154,1.8371,0;7.3794,3.4322,0;6.7474,3.3194,0;6.448,.8763,0;10.8255,2.1515,0;10.8284,3.1515,0;11.327,2.65,0;10.3298,3.6529,0;9.3299,3.6558,0;9.8313,4.1543,0;3.4783,2.1135,0;2.5273,2.4225,0;9.8255,2.1543,0;4.5357,1.8014,0;8.1633,3.1519,0;

Duplicates CHEMBL5193560_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193560_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193560_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193560_p7.sdf

Formula	C₂₅H₂₈IN₄O₂S
MW	575.49
InChIKey	WWULQLJZBBUPTO-SGLJBBESNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.02
logP	6.1563
PSA	92.74
MR	146.083
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	199.40548
PM7_Total_Energy_ev	-5175.61393
PM7_Electronic_Energy_ev	-49596.33336
PM7_Dipole_Debye	16.32784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.435
PM7_LUMO_Energy_ev	-3.628
PM7_COSMO_Area_square_ang	465.98
PM7_COSMO_Volue_cubic_ang	595.63
PM7_Electron_Affinity_ev	3.628
PM7_Ionization_Energy_ev	10.435
PM7_Energy_Gap_ev	6.807
PM7_Global_Hardness_ev	3.4035
PM7_Global_Softness_ev	0.2938151902453357
PM7_Chemical_Potential_ev	-7.0315
PM7_Electronigativity_ev	7.0315
PM7_Back_Donation_Energy_ev	-0.850875
PM7_Electrophilicity_ev	7.263404179521081
OPENEYE_Name	1-[[5-(5-iodo-2-thienyl)isoxazol-3-yl]methyl]-~{N}-(1-isopropylpiperidin-1-ium-4-yl)indole-2-carboxamide
SMILES	c1ccc2c(c1)cc(n2Cc3cc(on3)c4ccc(s4)I)C(=O)NC5CC[NH+](CC5)C(C)C
Canonical_SMILES	Ic1ccc(s1)c1onc(c1)Cn1c(cc2c1cccc2)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C
InChI	1/C25H27IN4O2S/c1-16(2)29-11-9-18(10-12-29)27-25(31)21-13-17-5-3-4-6-20(17)30(21)15-19-14-22(32-28-19)23-7-8-24(26)33-23/h3-8,13-14,16,18H,9-12,15H2,1-2H3,(H,27,31)/p+1/fC25H28IN4O2S/h27,29H/q+1
InChI_3D	1S/C25H27IN4O2S/c1-16(2)29-11-9-18(10-12-29)27-25(31)21-13-17-5-3-4-6-20(17)30(21)15-19-14-22(32-28-19)23-7-8-24(26)33-23/h3-8,13-14,16,18H,9-12,15H2,1-2H3,(H,27,31)/p+1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,17,18,19,20,7,8,24,25,9,21,14,10,13,11,12,15,16,33,29,26,28,27,30,31,32/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOSIHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;d3s7;d4s9;d8;d5s11;d7;s8;d6;s13;;;s17;s18;s17s18;;;s14;s22s23;d14;s10s13s24;s19s20s25;s16s21;d16;s11s26;s12s15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s29;s28;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.5894,6.5954,0;2.9997,7.4049,0;2.6938,-.3125,0;2.7222,4.0285,0;1.736,-.0012,0;1.736,1.0058,0;3.311,4.8367,0;3.0005,5.7872,0;3.2858,.5023,0;3.3118,3.219,0;2.0468,7.0965,0;4.2858,.5024,0;7.4742,1.0229,0;6.3601,2.353,0;8.2448,1.6683,0;7.1307,2.9984,0;6.5357,1.3685,0;10.827,2.6515,0;9.8298,3.6543,0;3.0028,2.268,0;9.827,2.6543,0;4.2647,3.5274,0;2.6938,1.3169,0;8.077,2.6594,0;4.7857,1.3684,0;4.7858,-.3636,0;4.2639,4.532,0;2.0476,6.0919,0;1.2379,7.6844,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.0894,6.5953,0;3.1542,7.8804,0;2.8483,-.788,0;2.2222,4.0286,0;7.2229,.5906,0;7.8566,.7008,0;6.1101,2.786,0;5.8905,2.1815,0;8.4935,1.2346,0;8.7154,1.8371,0;7.3794,3.4322,0;6.7474,3.3194,0;6.448,.8763,0;10.8255,2.1515,0;10.8284,3.1515,0;11.327,2.65,0;10.3298,3.6529,0;9.3299,3.6558,0;9.8313,4.1543,0;3.4783,2.1135,0;2.5273,2.4225,0;9.8255,2.1543,0;4.5357,1.8014,0;8.1633,3.1519,0;
Duplicates	CHEMBL5193560_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193560_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193560_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193560_p7.sdf